WorldWideScience

Sample records for electronic structure magnetic

  1. Electronic structure and magnetism of complex materials

    CERN Document Server

    Papaconstantopoulos, D A

    2003-01-01

    Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among these advances have been practical schemes for handling non-collinear magnetic systems, including relativity, understanding of the origins and role of orbital magnetism within band structure formalisms, density functional approaches for magnons and low-lying spin excitations, understanding of the interplay of orbital, spin and lattice orderings in complex oxides, transport theories for layered systems, and the theory of magnetic interactions in doped semiconductors. The book covers these recent developments with review articles by some of the main originators of these advances.

  2. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 39; Issue 1. Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in ... The calculated lattice parameters were in good agreement with experiment. Also, the structural and electronic properties of the non-magnetic half-Heusler YAuPb ...

  3. Electron vortex magnetic holes: a nonlinear coherent plasma structure

    CERN Document Server

    Haynes, Christopher T; Camporeale, Enrico; Sundberg, Torbjorn

    2014-01-01

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional PIC simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is ...

  4. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    NARCIS (Netherlands)

    C.T. Haynes; D. Burgess; E. Camporeale (Enrico); T. Sundberg

    2015-01-01

    htmlabstractWe report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron

  5. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    Energy Technology Data Exchange (ETDEWEB)

    Haynes, Christopher T., E-mail: c.t.haynes@qmul.ac.uk; Burgess, David; Sundberg, Torbjorn [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Camporeale, Enrico [Multiscale Dynamics, Centrum Wiskunde and Informatica (CWI), Amsterdam (Netherlands)

    2015-01-15

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  6. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. We use the self-consistent, augmented space recursion technique to study the electronic structure and magnetic properties of alloys of the transition metals, Fe, Co and Ni with the noble metals, Ag and Au. We analyse the effect of local environment and the hybridization between the constituent bands on the elec-.

  7. Electronic and Magnetic Structure of Octahedral Molecular Sieves

    Science.gov (United States)

    Morey-Oppenheim, Aimee M.

    The major part of this research consists of magnetic and electronic studies of metal doped cryptomelane-type manganese oxide octahedral molecular sieves (KOMS-2). The second part of this study involves the magnetic characterization of cobalt doped MCM-41 before and after use in the synthesis of single walled carbon nanotubes. Manganese oxides have been used widely as bulk materials in catalysis, chemical sensors, and batteries due to the wide range of possible stable oxidation states. The catalytic function of manganese oxides is further tuned by doping the material with numerous transition metals. It is of particular interest the oxidation states of Mn present after doping. New titrations to determine the oxidation state of Mn were investigated. To further examine the structure of KOMS-2, the magnetic contribution of dopant metals was also examined. The KOMS-2 structure having both diamagnetic and paramagnetic metal ions substitutions was studied. MCM-41 with the incorporation of cobalt into the structure was analyzed for its magnetic properties. The material undergoes significant structural change during the synthesis of single walled carbon nanotubes. It was the focus of this portion of the research to do a complete magnetic profile of both the before and after reaction material.

  8. Surface magnetism Correlation of structural, electronic and chemical properties with magnetic behavior

    CERN Document Server

    Getzlaff, Mathias

    2010-01-01

    This volume reviews on selected aspects related to surface magnetism, a field of extraordinary interest during the last decade. The special emphasis is set to the correlation of structural, electronic and magnetic properties in rare earth metal systems and ferromagnetic transition metals. This is made possible by the combination of electron emission techniques (spin polarized photoelectron spectroscopy, magnetic dichroism in photoemission and spin polarized metastable deexcitation spectroscopy) and local probes with high lateral resolution down to the atomic scale (spin polarized scanning tunneling microscopy / spectroscopy).

  9. Magnetic interactions and electronic structure of Ni–Mn–In

    Energy Technology Data Exchange (ETDEWEB)

    D' Souza, Sunil Wilfred [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh (India); Chakrabarti, Aparna [Raja Ramanna Centre for Advanced Technology, Indore 452013, Madhya Pradesh (India); Barman, Sudipta Roy, E-mail: barmansr@gmail.com [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore 452001, Madhya Pradesh (India)

    2016-04-15

    Highlights: • The ground state of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} is ferromagnetic. • The magnetic moments of Ni–Mn–In are in good agreement with the magnetization measurements. • Exchange coupling parameters exhibit a strong competition between ferromagnetic and antiferromagnetic configurations. • Jahn–Teller splitting of the Ni 3d e{sub g} states drives the martensite transformation. - Abstract: The electronic structure and magnetic properties of a magnetic shape memory alloy Ni–Mn–In have been studied using spin polarized fully relativistic Korringa–Kohn–Rostoker (SPRKKR) method. The total energy calculations with different starting magnetic spin configurations show that the ground state of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} is ferromagnetic. The spin and orbital magnetic moments of Ni{sub 2}Mn{sub 1.4}In{sub 0.6} and Ni{sub 2}MnIn are in good agreement with the magnetization measurements. The exchange coupling parameters of the different sublattice interactions exhibit a strong competition between ferromagnetic and antiferromagnetic configurations, due to the substitution of excess Mn atoms at the In site in Ni{sub 2}Mn{sub 1.4}In{sub 0.6}. The Curie temperature of Ni{sub 2}MnIn, calculated under a mean field approximation, is found to be in relatively good agreement with the experimental values. While Ni{sub 2}MnIn does not undergo martensite transition, it is shown that a Jahn–Teller splitting of the Ni 3d e{sub g} states plays an important role in driving the martensite transformation in Ni{sub 2}Mn{sub 1.4}In{sub 0.6}. We find that both the calculated ultra-violet photoemission spectra and the inverse photoemission spectra are in good agreement with the existing experimental data.

  10. Chalcopyrite Magnetic Semiconductors: An Ab-Initio Study of Their Structural, Electronic and Magnetic Properties

    Science.gov (United States)

    2001-04-01

    STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES S. PICOZZIt, A. CONTINENZAf, W. T. GENG§, Y. J. ZHAO5 and A. J. FREEMANW t INFM - Dip. Fisica , Univ...U.S.A.) ABSTRACT Stimulated by recent experimental observations of room temperature ferromagnetism of MnCdi_-GeP 2, we investigate the structural...alignment is the most stable ordering for all the systems studied, at variance with that experimentally reported. Moreover, we find that there is a

  11. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations within ...

  12. Electronic band-structure calculations of some magnetic chromium compounds

    NARCIS (Netherlands)

    VANBRUGGEN, CF; HAAS, C; DEGROOT, RA

    1989-01-01

    In this paper band-structure calculations of CrS, CrSe, Cr3Se4 and CrSb are presented. Together with our accompanying results for the chromium tellurides, these calculations give a coherent picture of the changes in the electronic structure caused by anion substitution and by introduction of cation

  13. Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

    2016-02-01

    Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

  14. Ground state, electronic structure and magnetism of LaMnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Radwanski, R.J. E-mail: sfradwan@cyf-kr.edu.pl; Ropka, Z

    2004-05-01

    We argue that in LaMnO{sub 3} there exists a low-energy electronic structure originating from the atomic-like states of the strongly correlated 3d{sup 4} electronic system occurring in the Mn{sup 3+} ion. Our studies indicate that the intra-atomic spin-orbit coupling and the orbital magnetism are indispensable for the physically adequate description of electronic and magnetic properties of LaMnO{sub 3}.

  15. Electronic structure and magnetic properties of selected lanthanide and actinide intermetallic Laves-phase alloys

    DEFF Research Database (Denmark)

    Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.

    1989-01-01

    The electronic structure and magnetic properties of some yttrium and uranium Laves-phase pseudobinary alloys with 3d elements have been calculated. The calculations were done by simulating the electronic structure of the alloy by that of an ordered compound with the same stoichiometry. In general...

  16. Electronic and magnetic structure of LaSr-2×4 manganese oxide molecular sieve nanowires.

    Science.gov (United States)

    Gazquez, Jaume; Carretero-Genevrier, Adrián; Gich, Martí; Mestres, Narcís; Varela, María

    2014-06-01

    In this study we combine scanning transmission electron microscopy, electron energy loss spectroscopy and electron magnetic circular dichroism to get new insights into the electronic and magnetic structure of LaSr-2×4 manganese oxide molecular sieve nanowires integrated on a silicon substrate. These nanowires exhibit ferromagnetism with strongly enhanced Curie temperature (T c >500 K), and we show that the new crystallographic structure of these LaSr-2×4 nanowires involves spin orbital coupling and a mixed-valence Mn3+/Mn4+, which is a must for ferromagnetic ordering to appear, in line with the standard double exchange explanation.

  17. Magnetic interactions and electronic structure of Pt2Mn1− xYxGa (Y ...

    Indian Academy of Sciences (India)

    2017-06-19

    Jun 19, 2017 ... We study the magnetic exchange interaction between the atoms for the materials with ferromagnetic and antiferromagnetic configurations to show the effects of Fe and Cr substitution at Mn site on the magnetic interactions of these systems. Detailed analysis of electronic structure in terms of density of states ...

  18. Effect of magnetic field on electron spectrum in spherical nano-structures

    Directory of Open Access Journals (Sweden)

    V. Holovatsky

    2014-03-01

    Full Text Available The influence of the magnetic field on energy spectrum and wave functions of electron in spherical nano-structures such as single quantum dot and spherical layer is investigated. It is shown that the magnetic field takes off the spectrum degeneration with respect to the magnetic quantum number. Increasing magnetic field induction entails the monotonous character of electron energy for the states with m ≥ 0 and non-monotonous one for the states with m < 0. The electron wave functions of the ground and few excited states are studied considering the influence of the magnetic field. It is shown that 1s and 1p states are degenerated in the spherical layer driven by the strong magnetic field. In the limit case, the series of size-quantized levels produce the Landau levels which are typical for the bulk crystals.

  19. Influence of electron correlation on the electronic and magnetic structures of nitric-oxide-adsorbed manganese phthalocyanine

    Science.gov (United States)

    Li, Z. Y.; Jibran, M.; Sun, X.; Pratt, A.; Wang, B.; Yamauchi, Y.; Ding, Z. J.

    2017-05-01

    We investigate the influence of electron correlation on NO-adsorbed manganese phthalocyanine (MnPc). A generalized gradient approximation (GGA) calculation determines that the magnetic moment of the central Mn atom is quenched by the adsorption of NO. In contrast, the GGA+U method (U > 1.0 eV) and three hybrid functionals predict a high spin polarization of the Mn atom. Further inconsistencies between the GGA approach and the alternative methods have also been found for the geometric structure, the ordering of orbitals and orbital occupation. This study suggests that besides the band gap, electron correlation has a strong effect on geometric, electronic and magnetic properties.

  20. Electronic, magnetic, and structural properties of the ferrimagnet Mn2CoSn

    Science.gov (United States)

    Winterlik, Jürgen; Fecher, Gerhard H.; Balke, Benjamin; Graf, Tanja; Alijani, Vajiheh; Ksenofontov, Vadim; Jenkins, Catherine A.; Meshcheriakova, Olga; Felser, Claudia; Liu, Guodong; Ueda, Shigenori; Kobayashi, Keisuke; Nakamura, Tetsuya; Wójcik, Marek

    2011-05-01

    The magnetic ground state of the Heusler compound Mn2CoSn was predicted to be nearly half-metallic ferrimagnetic with a high spin polarization by ab initio electronic structure calculations. Mn2CoSn was synthesized, and the magnetic behavior of the compound was studied using a superconducting quantum interference device and x-ray magnetic circular dichroism. The experimental values were found to be in fair accordance with the theoretical predictions. The electronic structure and the crystal structure of Mn2CoSn were characterized comprehensively using x-ray powder diffraction, Sn119 Mössbauer spectroscopy, nuclear magnetic resonance, and hard x-ray photoelectron spectroscopy.

  1. Structural, elastic, electronic and magnetic properties of Fe3AC; A = Al, Ga and In

    Directory of Open Access Journals (Sweden)

    Medkour Y.

    2013-09-01

    Full Text Available We report first principle calculations on the structural, electronic and magnetic properties of antiperovskite Fe3AC; A = Al, Ga and In. Calculations show that these compounds are more stable in the magnetic states, the estimated equilibrium lattice parameters (a and V are in agreement with the experimental data. From the single crystal elastic constants, the polycrystalline elastic moduli is estimated. Similar to previous studies on carbides antiperovskite, these compounds are good electrical conductors. The analysis of the total and partial densities of states shows that the conductivity is assured by d electrons of the transition metal atoms. The magnetic character in these compounds is mainly related to the spin polarization of Fe-d electrons. The magnetic moment per unit formula is found to decrease from 3.52 μB to 3.06 μB corresponding to Fe3InC and Fe3AlC respectively.

  2. Observation of the magnetic flux and three-dimensional structure of skyrmion lattices by electron holography.

    Science.gov (United States)

    Park, Hyun Soon; Yu, Xiuzhen; Aizawa, Shinji; Tanigaki, Toshiaki; Akashi, Tetsuya; Takahashi, Yoshio; Matsuda, Tsuyoshi; Kanazawa, Naoya; Onose, Yoshinori; Shindo, Daisuke; Tonomura, Akira; Tokura, Yoshinori

    2014-05-01

    Skyrmions are nanoscale spin textures that are viewed as promising candidates as information carriers in future spintronic devices. Skyrmions have been observed using neutron scattering and microscopy techniques. Real-space imaging using electrons is a straightforward way to interpret spin configurations by detecting the phase shifts due to electromagnetic fields. Here, we report the first observation by electron holography of the magnetic flux and the three-dimensional spin configuration of a skyrmion lattice in Fe(0.5)Co(0.5)Si thin samples. The magnetic flux inside and outside a skyrmion was directly visualized and the handedness of the magnetic flux flow was found to be dependent on the direction of the applied magnetic field. The electron phase shifts φ in the helical and skyrmion phases were determined using samples with a stepped thickness t (from 55 nm to 510 nm), revealing a linear relationship (φ = 0.00173 t). The phase measurements were used to estimate the three-dimensional structures of both the helical and skyrmion phases, demonstrating that electron holography is a useful tool for studying complex magnetic structures and for three-dimensional, real-space mapping of magnetic fields.

  3. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC2N nanoribbons

    Science.gov (United States)

    Guerra, T.; Azevedo, S.; Kaschny, J. R.

    2017-04-01

    Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC2N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons.

  4. Structural, magnetic and electronic transport studies of RAgSn2 ...

    Indian Academy of Sciences (India)

    Structural, magnetic and electronic transport studies of RAgSn2 compounds (R = Y, Tb, Dy, Ho and Er) with Cu3Au-type. L ROMAKAa, V V ROMAKAb, I LOTOTSKAa, A SZYTULAc, B KUZHELa, A ZARZYCKIc,. E K HLILd,∗ and D FRUCHARTd. aDepartment of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryl ...

  5. Electronic structure, cohesive, and magnetic properties of the actinide-iridium Laves phases

    DEFF Research Database (Denmark)

    Eriksson, O.; Johansson, B.; Brooks, M. S. S.

    1989-01-01

    The electronic structure of the isostructural AIr2 systems (A=Th, Pa, U, Np, Pu, and Am) has been obtained by means of the scalar relativistic and fully relativistic linear muffin-tin orbital techniques. Ground-state properties such as lattice constants and onset of magnetic order have been...

  6. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    heavy Fermion behaviour [3,4], half-metallic properties [5,6], mixed valent behaviour in Eu, Yb and Ce compounds [7–12], giant magnetoresistance [13] superconductivity [8,14], etc. Approximately 50 hexagonal RETX compounds crystal- lize in the LiGaGe structure, which can be thought of as a. REn+ ion stuffing a wurtzite ...

  7. Electronic structures and magnetic properties of RB4 (R =Yb,Pr,Gd,Tb,Dy)

    Science.gov (United States)

    Choi, H. C.; Laref, Amel; Shim, J. H.; Kwon, S. K.; Min, B. I.

    2009-04-01

    Most rare-earth tetraborides RB4 have antiferromagnetic ground states except for YbB4 and PrB4. We have investigated the electronic structures and magnetic properties of RB4 (R =Yb,Pr,Gd,Tb,Dy) employing the first-principles total energy band method. It is found that YbB4 has the paramagnetic ground state, while the other tetraborides are in the magnetic ground state, which is in agreement with experiments. We have obtained the spin and orbital magnetic moments and discussed the importance of the spin-orbit interaction and the on-site Coulomb repulsion (U ) in these systems.

  8. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Lollobrigida, V. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), I-10135 Torino (Italy); Borgatti, F. [CNR, Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), I-40129 Bologna (Italy); Torelli, P.; Panaccione, G. [CNR, Istituto Officina dei Materiali (IOM), Lab. TASC, I-34149 Trieste (Italy); Tortora, L. [Laboratorio di Analisi di Superficie, Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Ingegneria Meccanica, Università Tor Vergata, I-00133 Rome (Italy); Stefani, G.; Offi, F. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy)

    2014-05-28

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  9. Magnetism and electronic structure of YTiO{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Yanwei, E-mail: yc003@uark.edu; Liu, Xiaoran; Meyers, D.; Kareev, M.; Middey, S.; Chakhalian, J. [Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Shafer, P.; Arenholz, E. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Freeland, J. W. [Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2015-09-14

    High-quality (001)-oriented (pseudo-cubic notation) ferromagnetic YTiO{sub 3} thin films were epitaxially synthesized in a layer-by-layer way by pulsed laser deposition. Structural, magnetic, and electronic properties were characterized by reflection-high-energy-electron-diffraction, X-ray diffraction, vibrating sample magnetometry, and element-resolved resonant soft X-ray absorption spectroscopy. To reveal ferromagnetism of the constituent titanium ions, X-ray magnetic circular dichroism spectroscopy was carried out using four detection modes probing complementary spatial scale, which overcomes a challenge of probing ferromagnetic titanium with pure Ti{sup 3+}(3d{sup 1}). Our work provides a pathway to distinguish between the roles of titanium and A-site magnetic rare-earth cations in determining the magnetism in rare-earth titanates thin films and heterostructures.

  10. Study of magnetic metal periodic structures by X-Ray and electron microscopy methods

    Science.gov (United States)

    Prutskov, G. V.; Chesnokov, Yu. M.; Vasilliev, A. L.; Likhachev, I. A.; Pashaev, E. M.; Subbotin, I. A.

    2017-11-01

    Complex studies of magnetic periodic metallic systems based on Dy/Gd layers have been carried out by X-ray diffraction, resonance X-ray reflectometry, transmission electronic microscopy, and energydispersve microanalysis. The application of these methods and joint analysis of their results provide an effective approach to study of the structure and determination of the parameters of individual layers and interfaces and their structural quality with a high degree of reliability.

  11. Electronic structure and magnetic anisotropy of Sm2Fe17Nx

    Science.gov (United States)

    Akai, Hisazumi; Ogura, Masako

    2014-03-01

    Electronic structure and magnetic properties of Sm2Fe17Nx are studies on the basis of the first-principles electronic structure calculation in the framework of the density functional theory within the local density and coherent potential approximations. The magnetic anisotropy of the system as a function of nitrogen concentration x is discussed by taking account not only of the crystal field effects but also of the effects of the f-electron transfer from Sm to the neighboring sites. Also discussed is the magnetic transition temperature that is estimated by mapping the system into a Heisenberg model. The results show the crystalline magnetic anisotropy changes its direction from in-plane to uniaxial ones as x increases. It takes the maximum value near x ~ 2 . 8 and then decreases slightly towards x = 3 . The mechanism for these behaviors is discussed in the light of the results of detailed calculations on the bonding properties between Sm and its neighboring N. This work was partly supported by Elements Strategy Initiative Center for Magnetic Materials Project, the Ministry of Education, Culture, Sports, Science and Technology, Japan.

  12. Electronic structure and magnetic properties of two-dimensional nonstoichiometric rutile

    Science.gov (United States)

    Korotin, M. A.; Skorikov, N. A.; Anokhin, A. O.

    2017-12-01

    The coherent potential approximation is applied to study the influence of vacancies in the oxygen lattice on the electronic structure and magnetic properties of the TiO1.99 rutile (110) surface. Stoichiometric two-dimensional rutile is found to be a nonmagnetic semiconductor. Vacancies in the oxygen positions on the surface lead to the metallic type of the electronic spectrum. Additionally, they result in the appearance of spin magnetic moments on titanium atoms surrounded by only five oxygen atoms due to the surface formation. The vacancies in all the other oxygen positions except of the surface cause a nonmagnetic semiconducting character of the energy spectrum of two-dimensional TiO1.99. A mechanism that underlies the formation of spin magnetic moments of the titanium atoms, namely Stoner ferromagnetism of a defect related impurity band, is discussed.

  13. Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

    KAUST Repository

    Kaloni, Thaneshwor P.

    2013-11-01

    This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.

  14. Electronic Structure and Magnetic Anisotropy in Lanthanoid Single-Ion Magnets with C3 Symmetry: The Ln(trenovan) Series.

    Science.gov (United States)

    Lucaccini, Eva; Baldoví, José J; Chelazzi, Laura; Barra, Anne-Laure; Grepioni, Fabrizia; Costes, Jean-Pierre; Sorace, Lorenzo

    2017-04-17

    We report the syntheses and the magnetic characterization of a new series of lanthanide complexes, in which the Ce, Nd, Gd, Dy, Er, and Yb derivatives show single-molecule magnet behavior. These complexes, named Ln(trenovan), where H3trenovan is tris(((3-methoxysalicylidene)amino)ethyl)amine, exhibit trigonal symmetry and the Ln(III) ion is heptacoordinated. Their molecular structure is then very similar to that of the previously reported Ln(trensal) series, where H3trensal is 2,2',2″-tris(salicylideneimino)triethylamine. This prompted us to use the spectroscopic and magnetic properties of the Ln(trensal) family (Ln = Nd, Tb, Dy, Ho, Er, and Tm) to obtain a set of crystal-field parameters to be used as starting point to determine the electronic structures and magnetic anisotropy of the analogous Ln(trenovan) complexes using the CONDON computational package. The obtained results were then used to discuss the electron paramagnetic resonance (EPR) and ac susceptibility results. As a whole, the obtained results indicate for this type of complexes single-molecule magnet behavior is not related to the presence of an anisotropy barrier, due to a charge distribution of the ligand around the lanthanoid, which results in highly mixed ground states in terms of MJ composition of the states. The crucial parameter in determining the slow relaxation of the magnetization is then rather the number of unpaired electrons (only Kramers ions showing in-field slow relaxation) than the shape of the charge distribution for different Ln(III).

  15. Electronic structure and magnetic state of InCNi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wu, S.Q. [Department of Physics, Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China); Hou, Z.F. [Department of Physics, Fudan University, Shanghai 200433 (China); Zhu, Z.Z. [Department of Physics, Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China)], E-mail: zzhu@xmu.edu.cn

    2008-12-15

    Using the projector augmented wave method within the local density approximation and the generalized gradient approximation, we have studied the electronic structures and magnetic state of cubic antiperovskite InCNi{sub 3}. It is found that Ni 3d states play dominant roles near the Fermi level of this compound. The analysis of bonding nature in InCNi{sub 3} implies that Ni 3d and C 2p states exhibit strong hybridization. Both the spin-polarized calculations and the fixed-spin-moment calculations indicate that cubic antiperovskite InCNi{sub 3} has a stable paramagnetic (non-magnetic) state.

  16. Electronic structures and magnetic and optical properties of Co-Al alloys

    CERN Document Server

    Rhee, J Y; Kudryavtsev, Y V; Lee, Y P

    1999-01-01

    The electronic structures, the magnetic moments and the optical conductivity spectra of the Co sub 1 sub - sub x Al sub x (x=0.5, 0.4375, and 0.375) alloys were calculated using the tight-binding linearized-muffin-tin-orbital method. The supercell method was employed to calculate the properties of the alloys with the off-stoichiometric concentrations. The calculated magnetic moments were in reasonable agreement with the experimental results. The inclusion of corrections for both the real and the imaginary parts of the self-energy markedly improved the agreement between the experimental and calculated the optical conductivity spectra.

  17. Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method

    Energy Technology Data Exchange (ETDEWEB)

    Maldonado, Frank; Rivera, Richard [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Stashans, Arvids, E-mail: arvids@utpl.edu.ec [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)

    2012-04-15

    Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped {alpha}-Cr{sub 2}O{sub 3} crystal. Structural, electronic and magnetic properties due to the singular impurity incorporation have been investigated and discussed in detail. Atomic shifts as well as computed Bader charges on atoms imply the importance of ionic nature in the atomic interactions in chromium oxide. The study improves our knowledge on how the crystalline lattice reacts on the presence of a Ca dopant. According to our research it is found that Ca impurity incorporation produces some local changes upon the electronic band structure of the material without occurrence of local states within the band-gap. It is found that Ca incorporation produces change in magnetic behaviour of the crystal: it becomes ferromagnetic.

  18. Comparison of Electronic Structure and Magnetic Properties of Few Layer Graphene and Multiwall Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Sekhar Chandra Ray

    2016-01-01

    Full Text Available A comparative study has been made for the non-catalyst based few layer graphene (FLG and Fe-catalyst based multiwall carbon nanotubes (MWCNTs. Magnetic and electronic properties of FLG and MWCNTs were studied using magnetic M-H hysteresis loops and synchrotron radiation based X-ray absorption fine structure spectroscopy measurements. Structural defects and electronic and bonding properties of FLG/MWCNTs have been studied using Raman spectroscopy, X-ray photoelectron spectroscopy (XPS, and ultraviolet photoelectron spectroscopy (UPS. The work functions of FLG and MWCNTs are 4.01 eV and 3.79 eV, respectively, obtained from UPS (He-I spectra. UPS (He-II results suggest that the density of states (DOS of MWCNTs is higher than FLG and is consistent with Raman spectroscopy result that shows the defect of MWCNTs is higher than FLG. The magnetic coercivity (Hc of the MWCNTs (~750 Oe is higher than FLG (~85 Oe which could be used for various technological magnetic applications.

  19. Probing the local, electronic and magnetic structure of matter under extreme conditions of temperature and pressure

    DEFF Research Database (Denmark)

    Torchio, R.; Boccato, S.; Cerantola, V.

    2016-01-01

    In this paper we present recent achievements in the field of investigation of the local, electronic and magnetic structure of the matter under extreme conditions of pressure and temperature. These results were obtained thanks to the coupling of a compact laser heating system to the energy......-dispersive XAS technique available on the ID24 beamline at the ESRF synchrotron. The examples chosen concern the melting and the liquid structure of 3d metals and alloys under high pressures (HPs) and the observation of temperature-induced spin crossover in FeCO3 at HP....

  20. Electronic structure and magnetism in partially gated graphene nano-ribbons

    Science.gov (United States)

    Maji, Rita; Bhattacharjee, Joydeep

    Properties of 3-coordinated carbon networks evolve upon physical or chemical functionalization depending on the resultant modification to π-conjugation and its interplay with the anti-ferromagnetic(AFM) correlation between unpaired 2pz electrons at nearest neighbor(nn) sites. Although the former generally dominates the latter in determining the ground state, we propose it to be possible to enhance and modify nn magnetic correlations by inducing non-uniform density of electrons through application of bias partially within a periodic unit. Using tight-binding based mean-field Hubbard model and the DFT based first principles calculations, we show in ZGNRs as well as AGNRs, a systematic emergence of nn ferromagnetic(FM) correlation and spin-separation within and in the vicinity of positively biased region in a unit-cell, as an intermediate phase, as the ground state evolves from AFM to non-magnetic as a function of bias voltage. The associated evolution of the degenerate band-structure from direct to indirect is also punctuated by lifting of degeneracy coinciding exactly with the appearance of nn FM correlation and accommodating energy windows for half-metallic transport. In ZGNR such localization driven nn FM correlation leads to non-trivial edge magnetism and band-structure.

  1. Structural, magnetic, and electron transport properties of MnBi:Fe thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kharel, P; Li, XZ; Shah, VR; Al-Aqtash, N; Tarawneh, K; Sabirianov, RF; Skomski, R; Sellmyer, DJ

    2012-04-01

    The structural, magnetic, and electron transport properties of Mn55-xFexBi45 (x = 0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration (<= 4%) are metallic, but the resistivity increases unexpectedly as the concentration reaches 5%, where the resistance increases with decreasing temperature below 300 K. First-principle calculations suggest that the observed magnetic properties can be understood as the consequences of competing ferromagnetic and antiferromagnetic exchange interactions between the interstitial atom and the rest of the MnBi lattice. (C) 2012 American Institute of Physics. [doi:10.1063/1.3675615

  2. Structural, magnetic, and electron transport properties of MnBi:Fe thin films

    Energy Technology Data Exchange (ETDEWEB)

    Kharel, P.; Skomski, R.; Sellmyer, D. J. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States); Li, X. Z.; Shah, V. R. [Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States); Al-Aqtash, N. [Department of Physics and Astronomy, University of Nebraska, Omaha, Nebraska 68182 (United States); Tarawneh, K. [Department of Science and Humanities, Princes Sumaya University for Technology (PSUT) Amman (Jordan); Sabirianov, R. F. [Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States); Department of Physics and Astronomy, University of Nebraska, Omaha, Nebraska 68182 (United States)

    2012-04-01

    The structural, magnetic, and electron transport properties of Mn{sub 55-x}Fe{sub x}Bi{sub 45} (x = 0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration ({<=}4%) are metallic, but the resistivity increases unexpectedly as the concentration reaches 5%, where the resistance increases with decreasing temperature below 300 K. First-principle calculations suggest that the observed magnetic properties can be understood as the consequences of competing ferromagnetic and antiferromagnetic exchange interactions between the interstitial atom and the rest of the MnBi lattice.

  3. Magnetic-field-driven electron transport in ferromagnetic/ insulator/semiconductor hybrid structures

    Science.gov (United States)

    Volkov, N. V.; Tarasov, A. S.; Rautskii, M. V.; Lukyanenko, A. V.; Varnakov, S. N.; Ovchinnikov, S. G.

    2017-10-01

    Extremely large magnetotransport phenomena were found in the simple devices fabricated on base of the Me/SiO2/p-Si hybrid structures (where Me are Mn and Fe). These effects include gigantic magnetoimpedance (MI), dc magnetoresistance (MR) and the lateral magneto-photo-voltaic effect (LMPE). The MI and MR values exceed 106% in magnetic field about 0.2 T for Mn/SiO2/p-Si Schottky diode. LMPE observed in Fe/SiO2/p-Si lateral device reaches the value of 104% in a field of 1 T. We believe that in case with the Schottky diode MR and MI effects are originate from magnetic field influence on impact ionization process by two different ways. First, the trajectory of the electron is deflected by a magnetic field, which suppresses acquisition of kinetic energy and therefore impact ionization. Second, the magnetic field gives rise to shift of the acceptor energy levels in silicon to a higher energy. As a result, the activation energy for impact ionization significantly increases and consequently threshold voltage rises. Moreover, the second mechanism (acceptor level energy shifting in magnetic field) can be responsible for giant LMPE.

  4. Electronic structure and magnetism in full-Heusler compound Mn{sub 2}ZnGe

    Energy Technology Data Exchange (ETDEWEB)

    Wei Xiaoping; Hu Xianru; Liu Bin; Lei Yi; Deng Hong; Yang Mingkun [Department of Physics, LanZhou University, Lanzhou 730000 (China); Deng Jianbo, E-mail: dengjb@lzu.edu.c [Department of Physics, LanZhou University, Lanzhou 730000 (China)

    2011-06-15

    The first-principle calculations within density functional theory are used to investigate the electronic structure and magnetism of the Mn{sub 2}ZnGe Heusler alloy with CuHg{sub 2}Ti-type structure. The half-metallic ferrimagnets (HMFs) in Mn{sub 2}ZnGe are predicted. The energy gap lies in the minority-spin band for the Mn{sub 2}ZnGe alloy. The calculated total spin magnetic moment is -2{mu}{sub B} per unit cell for Mn{sub 2}ZnGe alloy, the magnetic moments of Zn and Mn(B) are antiparallel to that of Mn(A), and we also found that the half-metallic properties of Mn{sub 2}ZnGe are insensitive to the dependence of lattice within the wide range of 5.69 and 5.80 A where exhibiting perfect 100% spin polarization at the Fermi energy. - Research highlights: The current investigation presents that the ferrimagnetic states of Mn{sub 2}ZnGe alloy in CuHg{sub 2}Ti-type structure are energetically more favorable than the non-magnetic ones. The states at the Fermi level keep a 100% of spin polarization. The calculated total spin magnetic moment arising from the antiparallel configurations of the Mn partial moments is -2{mu}{sub B} per unit cell for Mn{sub 2}ZnGe alloy. Effect of the lattice parameter shows that the half-metallic properties of Mn{sub 2}ZnGe are insensitive to the dependence of lattice within a wide range of lattice constant where it still exhibits a perfect 100% spin polarization at the Fermi energy.

  5. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Guerra, T.; Azevedo, S. [Departamento de Física/CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitória da Conquista, Caixa Postal 3150, 45075-265 Vitória da Conquista, BA (Brazil)

    2017-04-15

    Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.

  6. Structural, magnetic, and electronic properties of high moment FeCo nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Zehani, K., E-mail: zehani@icmpe.cnrs.fr [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Bez, R. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); LMOP, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 Tunis (Tunisia); Boutahar, A. [LPMMAT, Université Hassan II, Faculté des Sciences Ain Chock, B.P.5366 Maârif, Route d’El Jadida, km-8, Casablanca (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Lassri, H. [LPMMAT, Université Hassan II, Faculté des Sciences Ain Chock, B.P.5366 Maârif, Route d’El Jadida, km-8, Casablanca (Morocco); Moscovici, J. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France); Mliki, N. [LMOP, Faculté des Sciences de Tunis, Université de Tunis El Manar, 2092 Tunis (Tunisia); Bessais, L. [CMTR, ICMPE, UMR7182, CNRS – Université Paris Est Créteil, 2-8 rue Henri Dunant, F-94320 Thiais (France)

    2014-04-05

    Highlights: • The nanoparticles cobalt ferrite was synthesized in polyol medium (10 nm). • Subsequently, the ferrite is annealed under argon at 873 K for different times. • After annealing, we have obtained of nanoparticles FeCo. • Their Structural, electronic, and magnetic properties have been presented. • The sample annealed at 873 K for 4 h exhibits the best M{sub s} (M{sub s} = 235 emu g{sup −1}). -- Abstract: Soft-magnetic Fe{sub 55}Co{sub 45} alloy nanoparticles have been successfully synthesized by the polyol reduction process followed by annealing under argon. The diethylene glycol (DEG) was used as solvent and reducing agent simultaneously in this process. The synthesized samples of nanoparticles were annealed at 873 K for different times. The alloy formation processes, the evolution of the microstructure, the magnetic properties, and the DOS calculation have been investigated before and after samples annealing. The X-ray diffraction of the synthesized product before annealing shows that a cobalt ferrite is spinel structure of crystallite size of about 10 nm. X-ray diffraction analysis of the samples annealed at 873 K for different times also shows that of the FeCo alloy has been obtained by reducing the cobalt ferrite. It has been confirmed the formation of a body-centered-cubic (bcc) single phase structure where the wt.% increases with annealing times leading to a pure phase after annealing during 4 h. These results are confirmed by transmission electron microscopy study. The saturation magnetization of the Fe–Co alloys increases with annealing time, indicating an increasing homogeneity in composition and the single bcc FeCo phase formation. The highest saturation magnetization of 235 emu g{sup −1}with a low coercivity of 76 Oe was obtained for the Fe{sub 55}Co{sub 45}nanoparticles annealed during 4 h. The local random anisotropy constant K{sub L} has been extracted. This work presents also detailed information about total, and atom

  7. Electronic structure, magnetism and disorder in the Heusler compound Co{sub 2}TiSn

    Energy Technology Data Exchange (ETDEWEB)

    Kandpal, Hem Chandra [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, Staudinger Weg 9, 55099 Mainz (Germany); Ksenofontov, Vadim [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, Staudinger Weg 9, 55099 Mainz (Germany); Wojcik, Marek [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland); Seshadri, Ram [Materials Department and Materials Research Laboratory, University of California, Santa Barbara, CA 93106 (United States); Felser, Claudia [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, Staudinger Weg 9, 55099 Mainz (Germany)

    2007-03-21

    Polycrystalline samples of the Heusler compound Co{sub 2}TiSn have been prepared and studied using bulk techniques (x-ray diffraction and magnetization) as well as local probes ({sup 119}Sn Moessbauer spectroscopy and {sup 59}Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects the half-metallic behaviour and also to establish the joint use of Moessbauer and NMR spectroscopies as a quantitative probe of local atom ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co{sub 2}TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affects the computed magnetization. Our studies suggest that a sample which seems well ordered by x-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial.

  8. Electronic structure, magnetism, and disorder in the Heusler compound Co{sub 2}TiSn

    Energy Technology Data Exchange (ETDEWEB)

    Kandpal, Hem C.; Ksenofontov, Vadim; Felser, Claudia [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, Staudinger Weg 9, 55099 Mainz (Germany); Wojcik, Marek [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warszawa (Poland); Seshadri, Ram [Department and Materials Research Laboratory, University of California, Santa Barbara, CA (United States)

    2007-07-01

    Polycrystalline samples of the Heusler compound Co{sub 2}TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ({sup 119}Sn Moessbauer spectroscopy and {sup 59}Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects half-metallic behavior and also, to establish the joint use of Moessbauer and NMR spectroscopies as a quantitative probe of local atom ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co{sub 2}TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affect the computed magnetization. Our studies suggest that a sample which seems well-ordered by X-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material.

  9. Investigated electronic structure and magnetic ordering of rare earth impurities (Eu, Gd) in ZnO

    Science.gov (United States)

    Benosman, F.; Dridi, Z.; Al-Douri, Y.; Bouhafs, B.

    2016-09-01

    First-principles calculations of the electronic structure of substitutional rare earth (RE) impurity (Eu and Gd) in wurtzite ZnO have been performed using density functional theory within a Hubbard potential correction to the RE 4f states. For Eu-doped ZnO, the magnetic coupling between Eu ions in the nearest neighbor sites is ferromagnetic (FM). The room temperature (RT) ferromagnetism (FM) can be enhanced by an appropriate hole doping into the sample. The ZnO:Gd is found to favor the antiferromagnetic (AFM) phase. The FM can be achieved by high electron doping. The native defects effect (VO, VZn) on the FM is also studied. The oxygen vacancies seem to play an important role in the generation of the FM in both ZnO:Eu and ZnO:Gd, which is in good agreement with recent experimental results.

  10. Electronic structure, magnetic and superconducting properties of co-doped iron-arsenide superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Rosner, Helge; Schnelle, Walter; Nicklas, Michael; Leithe-Jasper, Andreas [MPI CPfS Dresden (Germany); Weikert, Franziska [Los Alamos National Laboratory, New Mexico (United States); HLD Dresden Rossendorf (Germany); Wosnitza, Joachim [HLD Dresden Rossendorf (Germany)

    2013-07-01

    We present a joint experimental and theoretical study of co-doped iron-arsenide superconductors of the 122 family A{sub 1-x}K{sub x}Fe{sub 2-y}T{sub y}As{sub 2} (A = Ba,Sr,Eu; T = Co,Ru,Rh). In these systems, the co-doping enables the separation of different parameters - like electron count, disorder or the specific geometry of the FeAs layer - with respect to the position of the respective compounds in the general 122 phase diagram. For a series of compounds, we investigate the relevance of the different parameters for the magnetic, thermodynamic and superconducting properties. Our experimental investigations are supported by density functional electronic structure calculations applying different approximations for doping and disorder.

  11. First Principles Study of Electronic and Magnetic Structures in Double Perovskites

    Science.gov (United States)

    Ball, Molly

    At present, electronic devices are reaching their storage and processing limit causing a major push to find materials that can be used in the next generation of devices. Double perovskites with A2BB'O 6 stoichiometry form one of the leading classes of materials currently being studied as a potential candidate because of their extremely wide range and tunability of functional properties, along with economic and highly scalable synthesis routes. Having a thorough understanding of their electronic and magnetic structure and their dependence on composition and local structure is the basis for targeted development of novel and optimized double perovskites. While the body of knowledge and rules within the field of materials chemistry has enabled many previous discoveries, recent developments within density functional theory (DFT) allow by now a rather realistic description of the electronic and magnetic properties of materials and especially identification of their origin from geometry and orbital structure. This thesis details computational work based on DFT within several collaborative studies to better understand the electronic and magnetic properties of double perovskites and related materials that show promise for future use in multifunctional devices. First, we will begin with a general introduction to the double perovskite structure, their properties, and the computational methods used to study them. In the next section, we will look at the case of the antiferromagnetic, insulating double perovskite Sr2CoOsO6, where measurements showed that the transition metal ions in the two sublattices undergo magnetic ordering independently of each other, indicating weak magnetic short-range coupling and a dominance of longer-range interactions, which has previously not been observed. Here, we performed DFT calculations to extract the exchange strengths between the ions and explain this unique dominance of the long-range interactions. Then, we will look at studies done on thin

  12. Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

    2016-10-01

    The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

  13. Magnetism in assembled and supported silicon endohedral cages: First-principles electronic structure calculations

    Science.gov (United States)

    Robles, R.; Khanna, S. N.

    2009-09-01

    First principles electronic structure calculations on a free CrSi12 cluster, a (CrSi12)2 dimer, and CrSi12 clusters supported on Si(111) surfaces have been carried out within a gradient corrected density functional formalism using a supercell approach. The ground state of CrSi12 is a Cr centered hexagonal biprism of Si atoms in which the Cr spin moment is completely quenched. As two CrSi12 motifs are brought together, they form different composite units depending on initial direction of approach and, in most cases, the composite cluster is found to have a net spin moment. Cluster assemblies obtained by depositing CrSi12 motifs on a Si(111) surface exhibit similar finite spin moments for several initial directions of approach. An analysis of the electronic states shows that the origin of the magnetic moment lies in those Cr d -states that do not mix with silicon sp states. The studies suggest the possibility of forming silicon-based magnetic semiconductors through such assemblies.

  14. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

    Science.gov (United States)

    Hemzalová, P.; Friák, M.; Šob, M.; Ma, D.; Udyansky, A.; Raabe, D.; Neugebauer, J.

    2013-11-01

    We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3¯m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T=0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods. We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio.

  15. First principles study of the electronic structure and magnetic properties of YFeO3 oxide

    Science.gov (United States)

    Stoeffler, D.; Chaker, Z.

    2017-11-01

    The electronic structure and the magnetic properties of the multiferroic YFeO3 perovskite are investigated using two different first principles methods based on the Density Functional Theory with the so-called Hubbard correction. The results obtained with both the Projector Augmented Wave method implemented into the Vienna Ab inito Simulation Package and the Full-potential Linearized Augmented Plane Wave method implemented into FLEUR are compared to investigate the impact of the use of large Hubbard parameter UFe values allowing to get a reasonable bandgap. It is shown that both approaches lead to very similar results as long as the majority spin Fe d states remain hybridized with the O p states; this being the case up to UFe values around 4 eV. For larger UFe values, when the majority spin Fe d states are strongly localized and weakly hybridized with the O states, different crystal field splittings behaviors are obtained leading us to the conclusion that such large UFe values should be use with care. In addition, including the Spin-Orbit coupling contribution, the weakly canted antiferromagnetic structure is investigated and it is shown that the canting decreases when UFe is increased. Finally, the comparison with a method, taking the self-energy of the electrons (the GW approximation) into account, shows that even using small UFe values results in large distortion of the occupied part of the band structure for this particular system.

  16. Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations

    KAUST Repository

    Nazir, Safdar

    2011-03-01

    Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA+U method antiferromagnetic ordering is found to be favorable. © 2011 Elsevier B.V. All rights reserved.

  17. Study of electronic structure and magnetic properties of epitaxial Co{sub 2}FeAl Heusler Alloy Thin Films

    Energy Technology Data Exchange (ETDEWEB)

    Soni, S. [Department of Pure & Applied Physics, University of Kota, Kota 324007 (India); Dalela, S., E-mail: sdphysics@rediffmail.com [Department of Pure & Applied Physics, University of Kota, Kota 324007 (India); Sharma, S.S. [Department of Physics, Govt. Women Engineering College, Ajmer (India); Liu, E.K.; Wang, W.H.; Wu, G.H. [State Key Laboratory for Magnetism, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Kumar, M. [Department of Physics, Malviya National Institute of Technology, Jaipur-302017 (India); Garg, K.B. [Department of Physics, University of Rajasthan, Jaipur-302004 (India)

    2016-07-25

    This work reports the magnetic and electronic characterization of plane magnetized buried Heusler Co{sub 2}FeAl nano thin films of different thickness by X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) measurements. . The spectra on both Fe- and Co L{sub 2,3} edges show a pronounced magnetic dichroic signal in remanence, corresponding to a ferromagnetically-aligned moments on Fe and Co atoms conditioning the peculiar characteristics of the Co{sub 2}FeAl Heusler compound (a half-metallic ferromagnet). The detailed knowledge of the related magnetic and electronic properties of these samples over a wide range of thickness of films are indispensable for achieving a higher tunnel magnetoresistance ratio, and thus for spintronics device applications. - Highlights: • Electronic structure and Magnetic Properties of Epitaxial Co{sub 2}FeAl Heusler Films. • X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD). • Fe- and Co L{sub 2,3} edges show a pronounced magnetic dichroic signal in remanence. • Calculated Orbital, Spin and total magnetic moments of Fe and Co for 30 nm Co{sub 2}FeAl thin film. • The total magnetic moment of Fe at L{sub 2,3} edges increases with the thickness of the Co2FeAl films.

  18. Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Pooja, E-mail: pupooja16@gmail.com; Sharma, Munish; Ahluwalia, P. K. [Physics Department, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India); Kumar, Ashok [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India, 151001 (India)

    2016-05-23

    We present electronic properties of atomic layer of Au, Au{sub 2}-N, Au{sub 2}-O and Au{sub 2}-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G{sub 0}. Similarly, Au{sub 2}-N and Au{sub 2}-F monolayers show 4G{sub 0} and 2G{sub 0} quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au{sub 2}-O monolayer. Most interestingly, half metalicity has been predicted for Au{sub 2}-N and Au{sub 2}-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.

  19. Electron temperature structures associated with magnetic tearing modes in the Madison Symmetric Torus

    Science.gov (United States)

    Stephens, Hillary Dianne

    Tearing mode induced magnetic islands have a significant impact on the thermal characteristics of magnetically confined plasmas such as those in the reversed-field-pinch. Using a state-of-the-art Thomson scattering (TS) diagnostic, electron temperature fluctuations correlated with magnetic tearing modes have been observed on the Madison Symmetric Torus reversed-field-pinch. The TS diagnostic consists of two independently triggerable Nd:YAG lasers that can each pulse up to 15 times each plasma discharge and 21 General Atomics polchromators equipped with avalanche photodiode modules. Detailed calibrations focusing on accuracy, ease of use and repeatability and in-situ measurements have been performed on the system. Electron temperature (Te) profiles are acquired at 25 kHz with 2 cm or less resolution along the minor radius, sufficient to measure the effect of an island on the profile as the island rotates by the measurement point. Bayesian data analysis techniques are developed and used to detect fluctuations over an ensemble of shots. Four cases are studied; standard plasmas in quiescent periods, through sawteeth, through core reconnection events and in plasmas where the tearing mode activity is decreased. With a spectrum of unstable tearing modes, remnant islands that tend to flatten the temperature profile are present in the core between sawtooth-like reconnection events. This flattening is characteristic of rapid parallel heat conduction along helical magnetic field lines. The spatial structure of the temperature fluctuations show that the location of the rational surface of the m/n = 1/6 tearing mode is significantly further in than equilibrium suggestions predict. The fluctuations also provide a measurement of the remnant island width which is significantly smaller than the predicted full island width. These correlated fluctuations disappear during both global and core reconnection events. In striking contrast to temperature flattening, a temperature gradient

  20. Effects of film thickness and magnetism on the electronic structure of MnO films

    Science.gov (United States)

    Kundu, Asish K.; Barman, Sukanta; Menon, Krishnakumar S. R.

    2017-11-01

    We investigate the influence of film thickness and magnetism on the electronic structure of a strongly correlated prototypical system, MnO(001) films epitaxially grown on Ag(001), using angle-resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy (XPS) techniques. XPS measurements have confirmed the MnO stoichiometry as well as the layer-by-layer growth mode of the films, while the ARPES measurements have confirmed the high structural quality of the films by the observation of clear band dispersions devoid of any sample charging effects. For lower coverage films, finite-size effects/reduced correlation effects are observed, while from 3 ML coverages, bulklike band structures are formed. Detailed band mapping along Γ ¯-X ¯ and Γ ¯-M ¯ directions reveal a relative dispersion between Mn-derived eg and t2 g states up to 1.2 eV, in contrast to previous ARPES results where maximum relative dispersions of ±0.1 eV were reported, while our results excellently match with the theoretically predicted dispersions. By comparing with theoretical results we show the hybridization between O 2 p with the Mn eg states giving rise to the observed dispersions resulting from the highly dispersive nature of the O 2 p bands. Furthermore, we show that during the paramagnetic (PM) to antiferromagnetic (AFM) transition, the valence band gets narrower with an enhancement of the e5g peak intensity, along with the widening of the energy gap by 200 meV. Theoretically, Terakura et al. had predicted the possibility of a similar outcome due to the decrease of the effective d d hopping between the oppositely magnetized cations during the PM to AFM-II transition because of the d d σ type interaction, yet the experimental verification was absent in the literature. We believe that the exact same mechanism as predicted by Terakura et al. is responsible for the changes seen in the electronic structure during magnetic phase transition and argue that a similar trend can be

  1. Structure, magnetic and electronic properties in Ga doped α-Cr2O3 oxide

    Science.gov (United States)

    Siva, K. Venkata; Bhowmik, R. N.

    2017-05-01

    The samples of Ga doped Cr2O3 oxide have been prepared using chemical co-precipitation route. X-ray diffraction pattern and Raman spectroscopy have confirmed rhombohedral crystal structure with space group R3 ¯C in the samples. Magnetic measurement of the samples in the temperature range 5K-350 K has indicated the dilution of antiferromagnetic (AFM) spin order in Ga doped α-Cr2O3 system. Further, the antiferromagnetic ordering temperature at about 320 K in bulk α-Cr2O3 oxide has been suppressed in Ga doped α-Cr2O3 system that exhibited signature of ferrimagnetic behavior. Small grain size effect of the samples has dominated magnetic features at lower temperatures by exhibiting superparamagnetic type behavior of surface spins. The current-voltage (I-V) curves of the Ga doped samples have shown highly non-linear behavior and exhibited many unique features, especially hysteresis loop with two irreversible electronic states and negative differential resistance (NDR).

  2. Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Xu, Meng; Zhang, Guohua; Guo, Yanming

    2017-09-01

    Graphene-based magnetic materials have revealed great potential for developing high-performance electronic units at sub-nanometer such as spintronic data storage devices. However, a significant ferromagnetism behavior and ample band gap in the electronic structure of graphene is required before it can be used for actual engineering applications. Based on first-principles calculations, here we demonstrate the structural, electronic and magnetic behaviors of 5d transition metal (TM) atom-substituted nitrogenized monolayer graphene. We find that, during TMN(3)4 cluster-substitution, tight bonding occurs between impurity atoms and graphene with significant binding energies. Charge transfer occurs from graphene layer to the TMN(3)4 clusters. Interestingly, PtN3, TaN4 and ReN4 cluster-doped graphene structures exhibit dilute magnetic semiconductor behavior with 1.00 μB, 1.04 μB and 1.05 μB magnetic moments, respectively. While, OsN4 and PtN4 cluster-doped structures display nonmagnetic direct band gap semiconductor behavior. Remaining, TMN(3)4 cluster-doped graphene complexes exhibit half metal properties. Detailed analysis of density of states (DOS) plots indicate that d orbitals of TM atoms should be responsible for arising magnetic moments in graphene. Given results pave a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing TMN(3)4 cluster-doped graphene complexes.

  3. Effects of central metal on electronic structure, magnetic properties, infrared and Raman spectra of double-decker phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

    2016-09-01

    Graphical abstract: - Highlights: • Electron density distributions were delocalized on the phthalocyanine rings. • The chemical shift was separated by the nuclear quadrupole interaction based on the EFG and η. • The magnetic parameters were dependent on the perturbation of the crystal field. • The vibration modes were shifted by the asymmetrical structure. - Abstract: The effects of the central metal in double-decker metal phthalocyanine on the electronic structure, magnetic properties, and infrared and Raman spectra of the complex were investigated. Electron density distributions were delocalized on the phthalocyanine rings. The narrow energy gap and infrared peaks observed in the ultra-violet–visible–near infrared spectra of the systems were attributed to phthalocyanine ring–ring interactions the between overlapping π-orbitals on each ring. The chemical shift behavior of the phthalocyanine rings was separated by the deformation of their structure owing to nuclear magnetic interaction of the nuclear quadrupole interaction as determined by the electronic field gradient and asymmetric parameters. The magnetic parameters of principle g-tensors were dependent on the perturbation of the crystal field by the hybridization of the d-spin in the central metal conjugated with nitrogen ligands. In the case of the vanadyl system, the IR vibration modes were shifted by the soft vibration mode for resolving the symmetrical structure. Inactive Raman vibration modes arose from no-polarization on the phthalocyanine rings. Double-decker metal phthalocyanines have great advantages for the control of the magnetic mechanism for quantum spin entanglement in the relaxation process.

  4. Effects of nonextensivity on the electron-acoustic solitary structures in a magnetized electron−positron−ion plasma

    Energy Technology Data Exchange (ETDEWEB)

    Rafat, A., E-mail: rafat.plasma@gmail.com; Rahman, M. M.; Alam, M. S.; Mamun, A. A. [Jahangirnagar University, Department of Physics (Bangladesh)

    2016-08-15

    Obliquely propagating electron-acoustic solitary waves (EASWs) in a magnetized electron−positron−ion plasma (containing nonextensive hot electrons and positrons, inertial cold electrons, and immobile positive ions) are precisely investigated by deriving the Zakharov–Kuznetsov equation. It is found that the basic features (viz. polarity, amplitude, width, phase speed, etc.) of the EASWs are significantly modified by the effects of the external magnetic field, obliqueness of the system, nonextensivity of hot positrons and electrons, ratio of the hot electron temperature to the hot positron temperature, and ratio of the cold electron number density to the hot positron number density. The findings of our results can be employed in understanding the localized electrostatic structures and the characteristics of EASWs in various astrophysical plasmas.

  5. Edge magnetism and electronic structure properties of zigzag nanoribbons of arsenene and antimonene

    Science.gov (United States)

    Abid, M.; Shoaib, Anwer; Farooq, M. Hassan; Wu, Hongbo; Ma, Dashuai; Fu, Botao

    2017-11-01

    We have investigated the electronic and magnetic properties of zigzag nanoribbons (ZNRs) of arsenene and antimonene both in black phosphorene (BP) phase and hexagonal phase by using first principles calculations. Firstly, a novel metallic edge state emerges in the mid of the bulk band gap for ZNRs of all the systems. Secondly, edge magnetism have also been systematically studied for these systems by considering different magnetic configurations. An intra-edge antiferromagnetic semiconducting state is found to be the ground state for the ZNRs of arsenene and antimonene. Since the edges of ZNRs are easily saturated by Hydrogen and Oxygen atoms when the samples are exposed to the air in the experiment, we further investigate influence of edge passivation of Hydrogen or Oxygen atoms and find the edge magnetism vanished under H-passivation but still restored under O-atoms passivation. Thus the electronic and magnetic properties of the ZNRs can be effectively controlled by intentionally passivation with various elements. We hope these interesting electronic and magnetic properties of the ZNRs of arsenene/antimonene are useful for future applications in nanoelectronic and spintronic devices.

  6. Investigation of the stability of polysilicon layers in SOI-structures under irradiation by electrons and hard magnetic field influence

    Directory of Open Access Journals (Sweden)

    Khoverko Yu. N.

    2010-10-01

    Full Text Available The properties of recrystallized polysilicon on insulator layers of p-type conductive SOI-structures with different carrier concentration irradiated with high-energy electrons flow about 1017 сm–2 in temperature range 4,2—300 К and high magnetic fields were investigated. It was found that heavily doped laser recrystallized polysilicon on insulator layers show its radiation resistance under irradiation with high-energy electrons and magnetoresistance of such material remains quite low in magnetic field about 14 T does not exceed 1—2%. Such qulity can be applied in designing of microelectronic sensors of mechanical values operable in hard conditions of exploitation.

  7. Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Applying density functional theory within the generalized gradient approximation, we investigate the electronic and magnetic properties of the intermetallic rare-earth system Yb3Pt4. This material recently has been put forward as host for quantum criticality, while details of the magnetic ordering could not be established (Bennett N. C.et al., J. Magn. & Magn. Mater., 321 (2009) 2021). In this context, we investigate the effect of spin-orbit coupling and compare various spin patterns from the energetic point of view, which enables us to determine the electronic ground state of Yb3Pt4. The assumption of an elementary superexchange mechanism yields a magnetic-coupling constant in good agreement with the experimental ordering temperature. Copyright © 2009 EPLA.

  8. First-principle investigation of structural, electronic and magnetic properties of Co2VIn and CoVIn Heusler compounds

    Science.gov (United States)

    Zipporah, Muthui; Rohit, Pathak; Robinson, Musembi; Julius, Mwabora; Ralph, Skomski; Arti, Kashyap

    2017-05-01

    Investigation of the structural, electronic and magnetic properties of full-Heusler Co2VIn as well as half-Heusler CoVIn Cobalt based Heusler compounds using density functional theory (DFT) leads to the general conclusion that Co2VIn and CoVIn are half-metallic materials with a gap at the Fermi level in the minority states and majority states respectively. A Hubbard-like Coulomb correlation term U has been included in the DFT (DFT+U) for the computation of the electronic and magnetic properties of the compounds. The structural properties have been calculated for the paramagnetic and ferromagnetic phases, and both Co2VIn and CoVIn are found to be stable in the ferromagnetic phase. The calculated magnetic moments are 2 μB and 0.9 μB per formula unit for Co2VIn and CoVIn respectively.

  9. First-principle investigation on electronic structure, magnetism and multiferroicity of BiMn3Fe4O12

    Science.gov (United States)

    Zhang, Ming; Lin, Shenye; Ren, Kun; Wang, Zhaohui; Pan, Yanhong; Wang, Yan; Cui, Yanlei; Zhang, Wei; Wang, Ruzhi

    2017-11-01

    The lattice parameters, electronic structure, magnetism and multiferroicity of compound BiMn3Fe4O12 were investigated by using the first-principle calculations. The total energy calculations indicated that BiMn3Fe4O12 was a G-type antiferromagnetic insulator. The ferroelectricity was induced by magnetism and originated from the hybridization between Fe and Mn ions. The electric polarization was predicted to be around 39 μC/m2 along orientation. It was sensitive to the lattice distortion such as Fe ion shift of FeO6 octahedron and a great improvement in electric polarization could be possibly achieved by strain engineering or inducing chemical pressure. Furthermore, the effects of on-site Coulomb repulsion on electronic structure, magnetism, and ferroelectricity were also discussed. It was showed that with increasing U the spin splitting increased, resulting in an increased ban-gap and hybridization between Fe and Mn ions, and then electric polarization.

  10. Electronic structure and magnetic properties of FeWO{sub 4} nanocrystals synthesized by the microwave-hydrothermal method

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, M.A.P. [INCTMN-DQ-Universidade Federal de Sao Carlos, Sao Carlos, P.O. Box 676, 13565-905, SP (Brazil); Cavalcante, L.S., E-mail: laeciosc@bol.com.br [INCTMN-Universidade Estadual, Paulista, P.O. Box 355, 14801-907, Araraquara, SP (Brazil); Morilla-Santos, C.; Filho, P.N. Lisboa [MAv-Universidade Estadual, Paulista, P.O. Box 473, 17033-360, Bauru, SP (Brazil); Beltran, A.; Andres, J.; Gracia, L. [Department de Quimica Fisica i Analitica, Universitat Jaume I, E-12071 Castello (Spain); Longo, E. [INCTMN-DQ-Universidade Federal de Sao Carlos, Sao Carlos, P.O. Box 676, 13565-905, SP (Brazil); INCTMN-Universidade Estadual, Paulista, P.O. Box 355, 14801-907, Araraquara, SP (Brazil)

    2012-11-15

    This communication reports that FeWO{sub 4} nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, Rietveld refinement, and transmission electron microscopy. The experimental results and first principles calculations were combined to explain the electronic structure and magnetic properties. Experimental data were obtained by magnetization measurements for different applied magnetic fields. Theoretical calculations revealed that magnetic properties of FeWO{sub 4} nanocrystals can be assigned to two magnetic orderings with parallel or antiparallel spins in adjacent chains. These factors are crucial to understanding of competition between ferro- and antiferromagnetic behavior. Highlights: Black-Right-Pointing-Pointer Monophasic FeWO{sub 4} nanocrystals were synthesized by the microwave-hydrothermal method. Black-Right-Pointing-Pointer Rietveld refinement and clusters model for monoclinic structure Black-Right-Pointing-Pointer Magnetic properties of FeWO{sub 4} nanocrystals at different temperatures.

  11. Electronic structure and magnetism in the layered triangular lattice compound CeAuAl4Ge2

    Science.gov (United States)

    Zhang, S.; Aryal, N.; Huang, K.; Chen, K.-W.; Lai, Y.; Graf, D.; Besara, T.; Siegrist, T.; Manousakis, E.; Baumbach, R. E.

    2017-09-01

    Results are reported for the f -electron intermetallic CeAuAl4Ge2 , where the atomic arrangement of the cerium ions creates the conditions for possible geometric frustration. The magnetic susceptibility follows a Curie-Weiss temperature dependence at elevated temperatures, revealing that the cerium ions are trivalent. At lower temperatures the crystal electric field splits the Hund's rule multiplet, resulting in a weak low-temperature magnetic exchange interaction and ordering near TM≈1.4 K . This occurs within a metallic Kondo lattice, where electrical resistivity and heat capacity measurements show that the Kondo-driven electronic correlations are negligible. Quantum oscillations are detected in ac-magnetic susceptibility measurements and uncover small charge carrier effective masses. Electronic structure calculations reveal that inclusion of an on-f -site Coulomb repulsion (Hubbard) U results in antiferromagnetic order and causes the f -electron bands to move away from the Fermi level, resulting in electronic behavior that is dominated by the s ,p , and d bands, which are all characterized by light electron masses. Thus, CeAuAl4Ge2 may provide a starting point for investigating geometric magnetic frustration in a cerium lattice without strong Kondo hybridization, where calculations provide useful guidance.

  12. Electronic structure and magnetism of Sr{sub 2}RuO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Ropka, Z.; Radwanski, R.J.; Baran, A.J

    2003-05-01

    We present the calculated low-energy electronic structure, in the meV energy scale, of Sr{sub 2}RuO{sub 4} that is associated with the single-ion states of the Ru{sup 4+} ion. For description of the d electrons of the Ru{sup 4+} ion we take into account the orbital degrees of freedom, the spin-orbit coupling, and the extremely strong d-d electron correlations. These strong correlations lead to the formation of the highly correlated atomic-like 4d{sup 4} electron system. The derived electronic structure is different from that discussed at present in literature. We take recent Raman experimental data as experimental evidence for the existence of the discrete electronic structure.

  13. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-05-01

    Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

  14. Electron spin interactions in chemistry and biology fundamentals, methods, reactions mechanisms, magnetic phenomena, structure investigation

    CERN Document Server

    Likhtenshtein, Gertz

    2016-01-01

    This book presents the versatile and pivotal role of electron spin interactions in nature. It provides the background, methodologies and tools for basic areas related to spin interactions, such as spin chemistry and biology, electron transfer, light energy conversion, photochemistry, radical reactions, magneto-chemistry and magneto-biology. The book also includes an overview of designing advanced magnetic materials, optical and spintronic devices and photo catalysts. This monograph appeals to scientists and graduate students working in the areas related to spin interactions physics, biophysics, chemistry and chemical engineering.

  15. Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

    Energy Technology Data Exchange (ETDEWEB)

    López, Rodrigo A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción 4070386 (Chile); Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Viñas, Adolfo F. [Geospace Physics Laboratory, Heliophysics Science Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Valdivia, Juan A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Santiago 9170124 (Chile)

    2015-09-15

    We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.

  16. Magnetic, transport and electronic structure properties of U{sub 2}RuGa{sub 8}

    Energy Technology Data Exchange (ETDEWEB)

    Troc, R. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland)]. E-mail: troc@int.pan.wroc.pl; Bukowski, Z. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland); SuIkowski, C. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland); Morkowski, J.A. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland); Szajek, A. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland); CheIkowska, G. [W. Trzebiatowski, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Lower Silesia, P.O. Box 1410, 50-950 WrocIaw (Poland)

    2005-04-30

    A single crystal of uranium ternary intermetallic of U{sub 2}RuGa{sub 8} was grown by the Ga self-flux method. This compound crystallizes in the tetragonal unit cell of space group P4/mmm. Despite the fairly large U-U shortest distance of 4.22A, this compound shows no signs of any magnetic ordering down to 1.9K. Instead, the susceptibility measured along the a and c axes, goes through a broad maximum at T{sub max}=220K showing a distinct anisotropy. For j||a there is a weak temperature dependence of the electrical resistivity with a large value of {rho}{sub 0}=117{mu}{omega}cm, while for j||c the {rho}(T) curve goes through a maximum at about 130K. The magnetoresistivity measured along two crystallographic directions is small and positive. The thermopower S for the two directions studied is positive and larger along the a-axis. It goes through a broad maximum at 175K reaching a value of 45{mu}V/K. The electronic structure has been calculated by the tight-binding linear muffin-tin orbital method (TB-LMTO) and the results were used in calculation of the valence band near the Fermi level compared next to that found in photoemission experiment. The core 4f spectra are also presented. All the above properties are discussed in view of mixed valence behaviour of uranium atom in this compound.

  17. Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–x Sb x compounds

    Science.gov (United States)

    Guillou, F.; Pathak, A. K.; Hackett, T. A.; Paudyal, D.; Mudryk, Y.; Pecharsky, V. K.

    2017-12-01

    Experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R  =  rare-earth, T   =  transition metal and X  =  p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions 0.65 ≤slant x ≤slant 0.9 . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions 0 ≤slant x magnetization. With a further increase in Sb content, the first compositions showing the presence of the CeFeSi-type structure of the antimonide, x ≈ 0.7 , coincide with the appearance of an antiferromagnetic phase. The application of a finite magnetic field reveals a jump in magnetization toward a fully saturated ferromagnetic state. This antiferro–ferromagnetic transformation is not associated with a sizeable latent heat, as confirmed by heat capacity measurements. The electronic structure calculations for x = 0.75 indicate that the key factor in the conversion from the ferromagnetic CeScSi-type to the antiferromagnetic CeFeSi-type structure is the disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.

  18. Electronic structure and magnetism of EuO films on the nanometer scale

    Energy Technology Data Exchange (ETDEWEB)

    Klinkhammer, Juergen

    2013-06-28

    This thesis deals with thin films of the ferromagnetic semiconductor EuO. These are prepared by molecular beam epitaxy under ultra high vacuum conditions and their properties are investigated in-situ by means of low energy electron diffraction, magneto-optical Kerr effect (MOKE), scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS). The experiments are carried out in a low temperature STM apparatus with a base temperature of 5.3 K. The development of a highly sensitive MOKE instrument is in the technical focus of this work. EuO is grown in (100) orientation on a ferromagnetic Ni(100) single crystal as well as on single crystalline graphene on Ir(111). An antiferromagnetic coupling between the magnetic moments of the Ni(100) and the EuO(100) film turns out. The 3.3nm thin stoichiometric films of EuO on graphene show a Curie temperature T{sub c}=75 K, which is increased with respect to films of the same thickness grown on other substrates and even with respect to bulk EuO. Point defects in EuO films are analyzed with help of atomically resolved STM images. The defect concentration can be quantified using highly-resolved STM topography images. The mobility of the oxygen vacancies is shown by a series of topography STM images and a mobility of the vacancies along the EuO left angle 011 right angle directions is found. Investigations of the electronic structure of the EuO(100) surface are performed by STM and STS, which require a high sample quality, i.e, a topographically very well ordered and flat surface with a minimum of defects. The ultra thin films of EuO on graphene described in thesis are of such high quality. A local n-doping and an upward band bending is found at the oxygen vacancy sites. Tunneling spectroscopy maps of the ferromagnetic EuO(100) surface show standing wave patterns, which are the characteristic fingerprint of the surface state in EuO(100). The energy vs. momentum space of the surface state is explored by evaluating the

  19. Influence of the initial parameters of the magnetic field and plasma on the spatial structure of the electric current and electron density in current sheets formed in helium

    Energy Technology Data Exchange (ETDEWEB)

    Ostrovskaya, G. V., E-mail: galya-ostr@mail.ru [Russian Academy of Sciences, Ioffe Physical Technical Institute (Russian Federation); Markov, V. S.; Frank, A. G., E-mail: annfrank@fpl.gpi.ru [Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation)

    2016-01-15

    The influence of the initial parameters of the magnetic field and plasma on the spatial structure of the electric current and electron density in current sheets formed in helium plasma in 2D and 3D magnetic configurations with X-type singular lines is studied by the methods of holographic interferometry and magnetic measurements. Significant differences in the structures of plasma and current sheets formed at close parameters of the initial plasma and similar configurations of the initial magnetic fields are revealed.

  20. Effect of disorder on the magnetic and electronic structure of a prospective spin-gapless semiconductor MnCrVAl

    Directory of Open Access Journals (Sweden)

    P. Kharel

    2017-05-01

    Full Text Available Recent discovery of a new class of materials, spin-gapless semiconductors (SGS, has attracted considerable attention in the last few years, primarily due to potential applications in the emerging field of spin-based electronics (spintronics. Here, we investigate structural, electronic, and magnetic properties of one potential SGS compound, MnCrVAl, using various experimental and theoretical techniques. Our calculations show that this material exhibits ≈ 0.5 eV band gap for the majority-spin states, while for the minority-spin it is nearly gapless. The calculated magnetic moment for the completely ordered structure is 2.9 μB/f.u., which is different from our experimentally measured value of almost zero. This discrepancy is explained by the structural disorder. In particular, A2 type disorder, where Mn or Cr atoms exchange their positions with Al atoms, results in induced antiferromagnetic exchange coupling, which, at a certain level of disorder, effectively reduces the total magnetic moment to zero. This is consistent with our x-ray diffraction measurements which indicate the presence of A2 disorder in all of our samples. In addition, we also show that B2 disorder does not result in antiferromagnetic exchange coupling and therefore does not significantly reduce the total magnetic moment.

  1. Tunable electronic structures and magnetic properties in two-dimensional stanene with hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Li, Sheng-shi; Zhang, Chang-wen, E-mail: zhchwsd@163.com

    2016-04-15

    Based on tight-binding model and first-principles calculations, we systematically investigate the geometric, electronic, and magnetic properties of hydrogenated stanene. The results indicate that the half-hydrogenation breaks the π-bondings of stanene, leaving π electrons in unsaturated Sn atoms localized and unpaired, which makes it transform into half-metal (HM) with room-temperature ferromagnetism. Especially, the magnetism of hydrogenated stanene can be effectively tuned by different rates of coverage for hydrogen atoms. While for the case of full-hydrogenated stanene, two different configurations exhibit the nature of semiconductor and semimetal, respectively, which is dependent on the arrangement of hydrogen atoms. We also find that the band gaps of stanane bilayer and monolayer can be effectively modulated by external electric field and strain. These findings demonstrate that hydrogenation is an efficient way to tune the electronic properties of stanene, and it provides a new perspective for the potential application in nanoelectronics. - Highlights: • Room temperature ferromagnetism in half hydrogenated stanene. • The effects of the ratio of hydrogenation and electric field. • Tunable band gaps of stanane by external factor.

  2. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

    Science.gov (United States)

    Seña, N.; Dussan, A.; Mesa, F.; Castaño, E.; González-Hernández, R.

    2016-08-01

    We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the MnGa substitution is the most stable configuration with a formation energy of ˜1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μB/Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.

  3. Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Seña, N.; Dussan, A. [Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones, Universidad Nacional de Colombia, Bogotá (Colombia); Mesa, F. [Facultad de Ciencias Naturales y Matemáticas, Grupo NanoTech, Universidad del Rosario, Bogotá (Colombia); Castaño, E.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Grupo de Investigación en Física Aplicada, Departamento de Física, Universidad del Norte, Barranquilla (Colombia)

    2016-08-07

    We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn{sub Ga} substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μ{sub B}/Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.

  4. Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study

    Science.gov (United States)

    Esmailian, Amirhosein; Shahrokhi, Masoud; Kanjouri, Faramarz

    2015-04-01

    We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N- and C- codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms (N or C) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N- and C-codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found that for the configuration in which the two impurity atoms are next nearest-neighbors, a spin polarization results in a magnetic moment in the N- and C-codoped ZnO nanotubes.

  5. Structure, magnetism, and electron-transport properties of Mn2CrGa-based nanomaterials

    Directory of Open Access Journals (Sweden)

    Wenyong Zhang

    2016-05-01

    Full Text Available Mn2CrGa in the disordered cubic structure has been synthesized using rapid quenching and subsequent annealing. The cubic phase transforms to a stable tetragonal phase when a fraction of Cr or Ga is replaced by Pt or Al, respectively. All samples are ferrimagnetic with high Curie temperatures (Tc; Mn2CrGa exhibits the highest Tc of about 813 K. The tetragonal samples have appreciable values of magnetocrystalline anisotropy energy, which leads to an increase in coercivity (Hc that approaches about 10 kOe in the Pt-doped sample. The Hc linearly increases with a decrease of temperature, concomitant with the anisotropy change with temperature. All samples are metallic and show negative magnetoresistance with room-temperature resistivities on the order of 1 mΩcm. The magnetic properties including high Tc and low magnetic moment suggest that these tetragonal materials have potential for spin-transfer-torque-based devices.

  6. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

    Science.gov (United States)

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-01-01

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms. PMID:27534599

  7. Electronic and magnetic properties of MoSe2 armchair nanoribbons controlled by the different edge structures

    Science.gov (United States)

    Zhang, Hui; Zhao, Xu; Gao, Yonghui; Wang, Haiyang; Wang, Tianxing; Wei, Shuyi

    2018-03-01

    Tow-dimensional materials obviously have potential applications in next-generation nanodevices because of their extraordinary physical and chemical properties and the demands of the market. Using first-principle calculation based on density functional theory, we explore electronic and magnetic properties of the different nanoribbons with various edge structures, namely, with hydrogenation or not. In addition, we also calculate the binding energy to analyze the stability of the nanoribbon. Our calculations tell us that the passivated nanoribbons have the positive binding energies, which indicates the passivated nanoribbons are relative stable and hydrogenation can improve the stability of the bare nanoribbons due to the reduction of the dangling bonds. Among of them, full hydrogenation has the highest stability. We find all the nanoribbons with full and without hydrogenation are nonmagnetic semiconductors. It is worth mentioning that hydrogenation can induce the bare nanoribbons to transform gradually from indirect band gap semiconductor to direct band gap semiconductor, even to half-metal. In addition, the magnetic moment of the bare nanoribbon change bit by bit as the rate of hydrogenation increases. When the edge atoms are fully hydrogenated, the magnetic moment return to zero. What's more, our research results still confirm that electronic and magnetic properties of the nanorribons without and with different edge passivation are mainly contributed by the atoms at the edges. These studies about MoSe2 nanoribbons will shed light on the further development of the relevant nanodevices in versatile applications, such as spintronics and energy harvesting.

  8. Probing magnetism and electronic structure of Fe-doped ZnO thin films

    Energy Technology Data Exchange (ETDEWEB)

    El Amiri, A., E-mail: aelamiri@casablanca.ma [LPFA, Faculté des Sciences Ain Chock, Université Hassan II, BP 5366 Mâarif, Casablanca (Morocco); Moubah, R., E-mail: reda.moubah@hotmail.fr [LPMMAT, Faculté des Sciences Ain Chock, Université Hassan II, BP 5366 Mâarif, Casablanca (Morocco); Lmai, F. [LPTA, Faculté des Sciences Ain Chock, Université Hassan II, BP 5366 Mâarif, Casablanca (Morocco); Abid, M. [LPFA, Faculté des Sciences Ain Chock, Université Hassan II, BP 5366 Mâarif, Casablanca (Morocco); Hassanain, N. [Laboratoire de Physique des Matériaux, Faculté des Sciences, BP 1014 Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, 38042 Grenoble (France); Lassri, H. [LPMMAT, Faculté des Sciences Ain Chock, Université Hassan II, BP 5366 Mâarif, Casablanca (Morocco)

    2016-01-15

    Ab-initio calculations using Korringa–Kohn–Rostoker method combined with the coherent potential approximation were performed in order to study the magnetic properties of Fe-doped ZnO thin films with different Fe contents. The extracted parameters are compared with those determined experimentally. Based on total and partial densities of state curves, we demonstrate that there is a competition between p–d exchange and superexchange mechanisms leading to weak ferromagnetic and antiferromagnetic contributions, respectively. The dominant mechanism is found to be antiferromagnetic. However, with increasing Fe content the ferromagnetic contribution increases. In addition, the effect of structural defects on the magnetism of the system is reported. It is shown that both Zn and O vacancies increase ferromagnetism, which is more pronounced in case of Zn. - Highlights: • The KKR–CPA approach was used to study the magnetism of Fe-doped ZnO thin films. • There is a competition between p–d exchange and superexchange mechanisms leading to weak ferromagnetic and antiferromagnetic contributions. • Zn vacancies are more significant than the O ones for obtaining ferromagnetism.

  9. Magnetic properties and electronic structure of the Heusler compounds Ru2-x Fex CrSi

    Science.gov (United States)

    Hiroi, Masahiko; Rokkaku, Tsugumi; Mizutani, Sou; Fujii, Sinpei; Ishida, Shoji

    2009-03-01

    We have been trying to find Heusler compounds with high spin polarization which are robust against chemical disorders, because it is considered that disorders often degrade high spin polarization. The Heusler compound Ru2-x Fe:cCrSi is shown to be such a material from first principles band structure calculations, and it is also shown that for the Ru-rich compound antiferromagnetic states are energetically preferable to the ferromagnetic state. Experimentally the Fe-rich compound is shown to be ferromagnetic, whereas for x <= 0.2 ferromagnetism is found to disappear and a cusp in the temperature dependence in magnetization is found, which appears to indicate an antiferromagnetic transition. These results seem to agree with the theory on the whole. The experimental results are examined in the light of calculated band structures.

  10. Structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@ifuap.buap.mx [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Mandru, Andrada-Oana; Wang, Kangkang [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Takeuchi, Noboru [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States); Centro de Nanociencias y Nanotecnologia, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California, Codigo Postal 22800 (Mexico); Cocoletzi, Gregorio H. [Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing Luis Rivera Terrazas”, Apartado Postal J-48, Puebla 72570 (Mexico); Smith, Arthur R. [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, OH 45701 (United States)

    2015-11-15

    Graphical abstract: - Abstract: Spin-polarized first-principles total energy calculations have been performed to study the structural, electronic and magnetic properties of Mn{sub 3}N{sub 2}(0 0 1) surfaces. It is found that three surface terminations are energetically stable, in agreement with previous scanning tunneling microscopy experiments that have found three different electronic contrasts in their images. It is also found that in all three cases, the topmost layer has a MnN stoichiometry. Density of states calculations show a metallic behavior for all the stable structures with the most important contribution close to the Fermi level coming from the Mn-d orbitals. Our Tersoff–Hamann scanning tunneling microscopy simulations are in good agreement with previous experimental results.

  11. Electronic, magnetic and structural properties of Co3O4 (100) surface: a DFT+U study

    Science.gov (United States)

    Hashim, Ameerul Hazeeq; Zayed, Ala'Omar Hasan; Zain, Sharifuddin Md; Lee, Vannajan Sanghiran; Said, Suhana Mohd

    2018-01-01

    The three most stable (100), (110), and (111) surfaces exposed by Co3O4 are effective catalysts for various oxidation reactions. Among these surfaces, (100) has not yet received ample attention. In this study, we investigated the structural, electronic and magnetic properties of Co3O4 (100) surface using density functional theory calculations. By considering both stoichiometric and nonstoichiometric surface structures of the two possible terminations, A and B. Besides the greater stability of the newly proposed stoichiometric models compared to nonstoichiometric models reported in previous studies, the results show that the B termination is energetically preferred over the entire range of oxygen chemical potentials. Unlike the bulk, Co3+ octahedral ions become magnetic at the surface, which leads to interesting surface magnetic properties. Density of states (DOS) indicate a small band gap of 1.15 eV for the B-stoichiometric model, due to the presence of surface states in the bulk band gap. More polar surface with a very narrow band gap is found in the A-nonstoichiometric model. These surface states may play an important role in the magnetism and metallicity observed experimentally in several Co3O4 systems.

  12. The structural, magnetic and electronic properties of p-type and n-type doped monolayer WS2 systems

    Science.gov (United States)

    Zhu, Yuan-Yan; Zhang, Jian-Min

    2017-12-01

    The structural, magnetic and electronic properties of the p-type (group VA elements N, P, As or Sb) and n-type (group VIIA elements Cl, Br, I or At) doped monolayer WS2 systems have been systematically investigated using the spin-polarized first-principle calculations. The results show that whether p-type or n-type doped monolayer WS2 systems, the greater the atomic radius of the dopant X, the greater the bond length dX-W and height difference hS, but the smaller the bond angle θW-X-W . All doped systems are easier to form and more stable under W-rich condition than S-rich condition. Specially, the N- and Cl-doped cases are the most stable in p-type and n-type doped monolayer WS2 systems, respectively. The total magnetic moment Mtot of the N-doped system is 0.773μB contributed mainly by N-p orbitals, the total magnetic moments Mtot of the P-, As- and Sb-doped systems are all approximately zero, and the total magnetic moments Mtot of the Cl-, Br-, I- and At-doped systems are 0.543, 0.810, 0.989 and 0.999μB , respectively, contributed mainly by the first nearest-neighbor atom W-d orbitals. Although the pristine monolayer WS2 system is a nonmagnetic semiconductor, the doped system changes to magnetic semiconductor for N-doped system, nonmagnetic metal for P-, As- and Sb-doped systems, magnetic metal for Cl- and Br-doped systems and magnetic half-metal for I- and At-doped systems.

  13. Fe-doping effects on the structural, vibrational, magnetic, and electronic properties of ceria nanoparticles

    Science.gov (United States)

    Aragón, Fermin F. H.; Aquino, Juan C. R.; Ramos, Jesus E.; Coaquira, José A. H.; Gonzalez, Ismael; Macedo, Waldemar A. A.; da Silva, Sebastião W.; Morais, Paulo C.

    2017-11-01

    In this work, we report on a single-pot synthesis route based on a polymeric precursor method used for successfully producing undoped and iron-doped CeO2 nanoparticles with iron contents up to 10.0 mol. %. The formation of high-crystalline nanoparticles with a cubic fluorite structure is determined for all the studied samples. Meanwhile, the magnetic measurements of the undoped ceria nanoparticles revealed the occurrence of ferromagnetism of bound magnetic polarons of a fraction of Ce3+ at room temperature, and only a paramagnetic behavior of Fe3+ ions was determined for Fe-doped ceria nanoparticles. A monotonous reduction of the effective magnetic moment of the Fe3+ ions was determined. It suggests a change from a high-spin to low-spin state of Fe ions as the Fe content is increased. The 3+ valence state of the iron ions has been confirmed by the Fe K-edge X-ray absorption near-edge structure (XANES) and Mössbauer spectroscopy measurements. X-ray photoelectron spectroscopy data analysis evidenced a coexistence of Ce3+ and Ce4+ ions and a decreasing tendency of the relative fraction of Ce3+ ions in the surface region of the particles as the iron content is increased. Although the coexistence of Ce3+ and Ce4+ is confirmed by results obtained via Ce L3-edge XANES measurements, any clear dependence of the relative relation of Ce3+ ions on the iron content is determined, suggesting a homogeneous distribution of Ce3+ and Ce4+-ions in the whole volume of the particles. Ce L3-edge extended X-ray absorption fine structure revealed that the Ce-O bond distance shows a monotonous decrease as the Fe content is increased, which is in good agreement with the shrinking of the unit cell volume with the iron content determined from XRD data analysis, reinforcing the substitutional solution of Ce and Fe ions in the CeO2 matrix.

  14. Structural, electronic and magnetic properties of Fe{sub 2}-based full Heusler alloys: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Dahmane, F., E-mail: fethallah05@gmail.com [Département de SM, Institue des sciences et des technologies, Centre universitaire de Tissemsilt, 38000, Tissemsilt (Algeria); Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Mogulkoc, Y. [Department of Engineering Physics, Ankara University, Ankara (Turkey); Doumi, B.; Tadjer, A. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia); Rai, D.P. [Department of Physics, Pachhunga University College, Aizawl-796001 (India); Murtaza, G. [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Varshney, Dinesh [Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001 (India)

    2016-06-01

    Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe{sub 2}XAl (X=Cr, Mn, Ni) compounds in both the Hg{sub 2}CuTi and Cu{sub 2}MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu{sub 2}MnAl-type structure is energetically more stable than the Hg{sub 2}CuTi-type structure for the Fe{sub 2}CrAl and Fe{sub 2}MnAl compounds at the equilibrium volume. The full Heusler compounds Fe{sub 2}XAl (X=Cr, Mn) are half-metallic in the Cu{sub 2}MnAl-type structure. Fe{sub 2}NiAl has a metallic character in both CuHg{sub 2}Ti and AlCu{sub 2}Mn-type structures. The total magnetic moments of the Fe{sub 2}CrAl and Fe{sub 2}MnAl compounds are 1.0 and 2.0 μ{sub B}, respectively, which are in agreement with the Slater–Pauling rule M{sub tot}=Z{sub tot}− 24.

  15. Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

    KAUST Repository

    Zhang, Xuejing

    2014-01-01

    We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

  16. Electronic miniband structure, heat capacity and magnetic susceptibility of monolayer and bilayer silicene in TI, VSPM and BI regimes

    Energy Technology Data Exchange (ETDEWEB)

    Yarmohammadi, Mohsen, E-mail: m.yarmohammadi69@gmail.com

    2017-04-11

    In the current work, we theoretically study the electronic band structure (EBS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of three structures including monolayer, AA-stacked and AB-stacked bilayer silicene based on the Kane–Mele Hamiltonian model and Green's function method. The particular attention of this study is paid to the effect of external electric field on the aforementioned physical properties. By variation of the electric field, three phases are found: Topological insulator (TI), valley–spin polarized metal (VSPM) and band insulator (BI). Marvellously, its electronic minibands show that the spin-up contribution of charge carriers with lowest energy bands behaves like relativistic Dirac fermions with linear (parabolic) energy dispersions in monolayer (bilayer) case near the Dirac points. An insightful analysis shows that the maximum and minimum value of EHC peak appear for (AA) AB-stacked bilayer and monolayer silicene in TI (BI) regime while in MS curves appear for (AB) AA-stacked bilayer and monolayer lattices in TI (BI) regime, respectively. Moreover, we have observed a phase transition from antiferromagnetic to ferromagnetic and paramagnetic in the monolayer and bilayer structures in the VSPM regime based on the MS findings, respectively. - Highlights: • Comparison of electronic miniband structure of monolayer and bilayer silicene by using the Kane–Mele model and Green's function technique. • Investigation and comparison the electronic contribution of heat capacity for different configurations of silicene structures. • Observation of phase transition from antiferromagnetic to ferromagnetic and paramagnetic phase in the monolayer and bilayer cases, respectively.

  17. Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1-12) Clusters.

    Science.gov (United States)

    Xiong, Ran; Die, Dong; Xiao, Lu; Xu, Yong-Gen; Shen, Xu-Ying

    2017-12-16

    The structural, electronic, and magnetic properties of Ag n V (n = 1-12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy AgnV clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag n V (n = 1-12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag2 excepted. The most possible dissociation channels are Ag n V = Ag + Ag n - 1V for n = 1 and 4-12 and Ag n V = Ag2 + Ag n - 2V for n = 2 and 3. The energy gap of Ag n V cluster with odd n is much smaller than that of Ag n + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag n V cluster mostly comes from V atom and varies from 1 to 5 μ B. The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.

  18. First-principles prediction of electronic structure and magnetic ordering of rare-earth metals doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, X.J. [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China); Mi, W.B., E-mail: miwenbo@tju.edu.cn [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China); Wang, X.C. [Tianjin Key Laboratory of Film Electronic and Communicate Devices, School of Electronics Information Engineering, Tianjin University of Technology, Tianjin 300191 (China); Bai, H.L. [Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072 (China)

    2014-12-25

    Highlights: • Doping of La and Ce is more energetically favorable than Pr, Nd and Eu doping. • The magnetic ground state of Pr, Nd and Eu doped ZnO display weak AFM. • The Ce doped ZnO displays FM ground states. • n-Type doping were obtained by replacing a Zn with Ce, Pr and Nd in ZnO. - Abstract: The electronic structure and magnetism of RE (RE = La, Ce, Pr, Nd and Eu) doped ZnO are investigated by first-principles calculations. La doping can result in a diamagnetic ground state. The total magnetic moment of a single Ce, Pr, Nd and Eu doped ZnO are 0.92, 1.97, 3.01 and 6.82 μ{sub B} in a 2 × 2 × 2 supercell, respectively, followed by the appearance of spin splitting for initially O p and Zn s, d states at low energy range in the valence band and the localized magnetic influence of RE on ZnO. Doping of La and Ce is more stable than that of Pr, Nd and Eu. The ground states of Pr, Nd and Eu dopants at Zn sites are weakly antiferromagnetic, but the ground state of Ce dopants is ferromagnetic. Meanwhile, n-type doping is observed in Ce, Pr and Nd-doped ZnO systems as the donor states are near the conduction bands.

  19. Electronic and magnetic structures of the postperovskite-type Fe{sub 2}O{sub 3} and implications for planetary magnetic records and deep interiors.

    Energy Technology Data Exchange (ETDEWEB)

    Shim, S.H.; Bengtson, A.; Morgan, D.; Sturhahn, W.; Catalli, K.; Zhao, J.; Lerche, M.; Prakapenka, V.; X-Ray Science Division; Massachusetts Inst. of Tech.; Univ. of Wisconsin; Carnegie Institution of Washington; Univ. of Chicago

    2009-04-07

    Recent studies have shown that high pressure (P) induces the metallization of the Fe{sup 2+}-O bonding, the destruction of magnetic ordering in Fe, and the high-spin (HS) to low-spin (LS) transition of Fe in silicate and oxide phases at the deep planetary interiors. Hematite (Fe{sub 2}O{sub 3}) is an important magnetic carrier mineral for deciphering planetary magnetism and a proxy for Fe in the planetary interiors. Here, we present synchrotron Moessbauer spectroscopy and X-ray diffraction combined with ab initio calculations for Fe{sub 2}O{sub 3} revealing the destruction of magnetic ordering at the hematite {yields} Rh{sub 2}O{sub 3}-II type (RhII) transition at 70 GPa and 300 K, and then the revival of magnetic ordering at the RhII {yields} postperovskite (PPv) transition after laser heating at 73 GPa. At the latter transition, at least half of Fe{sup 3+} ions transform from LS to HS and Fe{sub 2}O{sub 3} changes from a semiconductor to a metal. This result demonstrates that some magnetic carrier minerals may experience a complex sequence of magnetic ordering changes during impact rather than a monotonic demagnetization. Also local Fe enrichment at Earth's core-mantle boundary will lead to changes in the electronic structure and spin state of Fe in silicate PPv. If the ultra-low-velocity zones are composed of Fe-enriched silicate PPv and/or the basaltic materials are accumulated at the lowermost mantle, high electrical conductivity of these regions will play an important role for the electromagnetic coupling between the mantle and the core.

  20. Electronic and magnetic structures of the postperovskite-type Fe2O3 and implications for planetary magnetic records and deep interiors

    Science.gov (United States)

    Shim, Sang-Heon; Bengtson, Amelia; Morgan, Dane; Sturhahn, Wolfgang; Catalli, Krystle; Zhao, Jiyong; Lerche, Michael; Prakapenka, Vitali

    2009-04-01

    Recent studies have shown that high pressure (P) induces the metallization of the Fe2+-O bonding, the destruction of magnetic ordering in Fe, and the high-spin (HS) to low-spin (LS) transition of Fe in silicate and oxide phases at the deep planetary interiors. Hematite (Fe2O3) is an important magnetic carrier mineral for deciphering planetary magnetism and a proxy for Fe in the planetary interiors. Here, we present synchrotron Mössbauer spectroscopy and X-ray diffraction combined with ab initio calculations for Fe2O3 revealing the destruction of magnetic ordering at the hematite → Rh2O3-II type (RhII) transition at 70 GPa and 300 K, and then the revival of magnetic ordering at the RhII → postperovskite (PPv) transition after laser heating at 73 GPa. At the latter transition, at least half of Fe3+ ions transform from LS to HS and Fe2O3 changes from a semiconductor to a metal. This result demonstrates that some magnetic carrier minerals may experience a complex sequence of magnetic ordering changes during impact rather than a monotonic demagnetization. Also local Fe enrichment at Earth's core-mantle boundary will lead to changes in the electronic structure and spin state of Fe in silicate PPv. If the ultra-low-velocity zones are composed of Fe-enriched silicate PPv and/or the basaltic materials are accumulated at the lowermost mantle, high electrical conductivity of these regions will play an important role for the electromagnetic coupling between the mantle and the core.

  1. Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

    Science.gov (United States)

    Wu, Maokun; Yao, Xiaolong; Hao, Yuan; Dong, Hong; Cheng, Yahui; Liu, Hui; Lu, Feng; Wang, Weichao; Cho, Kyeongjae; Wang, Wei-Hua

    2018-01-01

    Utilizing first-principles calculations, the electronic structures, magnetic properties and band alignments of monolayer MoS2 doped by 3d transition metal atoms have been investigated. It is found that in V, Cr, Mn, Fe-doped monolayers, the nearest neighboring S atoms (SNN) are antiferromagnetically polarized with the doped atoms. While in Co, Ni, Cu, Zn-doped systems, the SNN are ferromagnetically coupled with the doped atoms. Moreover, the nearest neighboring Mo atoms also demonstrate spin polarization. Compared with pristine monolayer MoS2, little change is found for the band edges' positions in the doped systems. The Fermi level is located in the spin-polarized impurity bands, implying a half-metallic state. These results provide fundamental insights for doped monolayer MoS2 applying in spintronic, optoelectronic and electronic devices.

  2. Structural, magnetic and electronic properties on the Li-doped manganites

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, A.M. [Physics Department, Faculty of Science, Sohag University, 82524 Sohag (Egypt); Papavassiliou, G. [Institute of Materials Science, NCSR Demokritos, Aghia Paraskevi (Greece); Mohamed, H.F., E-mail: h.fathy@science.sohag.edu.eg [Physics Department, Faculty of Science, Sohag University, 82524 Sohag (Egypt); Ibrahim, E.M.M. [Physics Department, Faculty of Science, Sohag University, 82524 Sohag (Egypt)

    2015-10-15

    We present results of a comprehensive investigation of the structural, frequency dependent ac susceptibility, dc magnetization, magnetoresistance and thermoelectric power measurements on polycrystalline samples of La{sub 1−x}Li{sub x}MnO{sub 3} (0.05≤x≤0.30). All samples undergo ferromagnetic to paramagnetic transition and metal to semiconductor transition. A cusp in the zero field-cooled in dc magnetization and a frequency-dependent peak in the ac susceptibility reveal the glassy behaviors. The out of phase component of the ac susceptibility shows frequency-dependent peaks below the Curie temperature (indicative of glassy behavior) which have previously been interpreted in terms of freezing of clusters. The grain boundaries play a dominant role in the conduction process. The framework of the magnon and phonon drag concept analyzed thermoelectric power data at low temperature, while small polaron conduction mechanism explained thermoelectric power data at high temperature. It has been found that the percolation threshold sample is x=0.10, so the author’s point of view refers to make spot on this sample in the future works. - Highlights: • The investigated samples undergo FM to PM and metal to semiconductor transition. • The M(T){sub ZFC} and χ(T){sub ZFC} measurements reveal that the glassy behaviors. • The χ''(T){sub ZFC} shows dependent peak where interpreted in the cluster freeze. • The TEP data analyzed in the magnon and phonon drag, and small polaron mechanism.

  3. Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Tan, He-Ping; Hassan, Muhammad

    2017-03-01

    We present first-principles density-functional calculations for the structural, electronic and magnetic properties of monolayer graphene doped with 3d (Ti, V, Cr, Fe, Co, Mn and Ni) metal trioxide TMO3 halogen clusters. In this paper we used two approaches for 3d metal trioxide clusters (i) TMO3 halogen cluster was embedded in monolayer graphene substituting four carbon (C) atoms (ii) three C atoms were substituted by three oxygen (O) atoms in one graphene ring and TM atom was adsorbed at the hollow site of O atoms substituted graphene ring. All the impurities were tightly bonded in the graphene ring. In first case of TMO3 doped graphene layer, the bond length between Csbnd O atom was reduced and bond length between TM-O atom was increased. In case of Cr, Fe, Co and Ni atoms substitution in between the O atoms, leads to Fermi level shifting to conduction band thereby causing the Dirac cone to move into valence band, however a band gap appears at high symmetric K-point. In case of TiO3 and VO3 substitution, system exhibits semiconductor properties. Interestingly, TiO3-substituted system shows dilute magnetic semiconductor behavior with 2.00 μB magnetic moment. On the other hand, the substitution of CoO3, CrO3, FeO3 and MnO3 induced 1.015 μB, 2.347 μB, 2.084 μB and 3.584 μB magnetic moment, respectively. In second case of O atoms doped in graphene and TM atoms adsorbed at the hollow site, the O atom bulges out of graphene plane and bond length between TM-O atom is increased. After TM atoms adsorption at the O substituted graphene ring the Fermi level (EF) shifts into conduction band. In case of Cr and Ni adsorption, system displays indirect band gap semiconductor properties with 0.0 μB magnetic moment. Co adsorption exhibits dilute magnetic semiconductor behavior producing 0.916 μB magnetic moment. Fe, Mn, Ti and V adsorption introduces band gap at high symmetric K-point also inducing 1.54 μB, 0.9909 μB, 1.912 μB, and 0.98 μB magnetic moments, respectively

  4. First-principle study of the structural, electronic, and magnetic properties of amorphous Fe-B alloys

    Energy Technology Data Exchange (ETDEWEB)

    Tian Hua; Zhang Chong [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024 (China); College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao Jijun, E-mail: zhaojj@dlut.edu.cn [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Dong Chuang [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024 (China); Wen Bin [School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024 (China); State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China); Wang Qing [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024 (China); School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024 (China)

    2012-01-15

    The structural, electronic, and magnetic properties of amorphous Fe{sub 100-x}B{sub x} alloys (x=9, 17, 25, 27.3, 33.3, 36.3) are investigated using first-principles calculations. In these amorphous alloys, the short-range order is manifested as a series of Fe- or B-centered polyhedra such as tricapped trigonal prism, icosahedron, and bcc-like structural unit. The electron densities of states of the amorphous alloys resemble those of crystalline Fe borides, which further confirm the similarity of the local order in the amorphous and crystalline phases. All B atoms carry small negative moments of about -0.1{mu}{sub B}, while small negative moments are also found on very few Fe sites for the Fe-rich compositions (x=9, 17). The average magnetic moment per Fe atom decreases nonlinearly with increasing B composition, which can be associated with the nonlinear relationship between mass density and composition.

  5. Magnetic electron lenses

    CERN Document Server

    1982-01-01

    No single volume has been entirely devoted to the properties of magnetic lenses, so far as I am aware, although of course all the numerous textbooks on electron optics devote space to them. The absence of such a volume, bringing together in­ formation about the theory and practical design of these lenses, is surprising, for their introduction some fifty years ago has created an entirely new family of commercial instruments, ranging from the now traditional transmission electron microscope, through the reflection and transmission scanning microscopes, to co­ lumns for micromachining and microlithography, not to mention the host of experi­ mental devices not available commercially. It therefore seemed useful to prepare an account of the various aspects of mag­ netic lens studies. These divide naturally into the five chapters of this book: the theoretical background, in which the optical behaviour is described and formu­ lae given for the various aberration coefficients; numerical methods for calculat­ ing...

  6. The Observation of Martensite and Magnetic Domain Structures in Ni53Mn24Ga23 Shape Memory Alloys by Scanning Electron Acoustic Microscopy and Scanning Thermal Microscopy

    Science.gov (United States)

    Zhao, Kun-Yu; Zeng, Hua-Rong; Song, Hong-Zhang; Hui, Sen-Xing; Li, Guo-Rong; Yin, Qing-Rui

    2012-05-01

    We present observations of martensite variants and ferromagnetic domain structures of Ni53Mn24Ga23 ferromagnetic shape memory alloys with a pure tetragonal martensitic phase by using scanning electron acoustic microscopy (SEAM) and scanning thermal microscopy (SThM). Electron acoustic images show a polycrystalline morphology with martensite variants. Direct coincidence between crystallographic martensitic twin variants and magnetic domains is found. A domain-like structure, obtained by SThM, is firstly reported, and then confirmed by magnetic force microscopy (MFM). The experimental results will be helpful for investigating the local thermal properties of ferromagnets and understanding the relationship between martensite variants and magnetic domains.

  7. EXPERIMENTAL AND THEORETICAL STUDY OF THE STRUCTURAL, MAGNETIC AND ELECTRONIC PROPERTIES OF THE BA2GDSBO6 PEROVSKITE

    Directory of Open Access Journals (Sweden)

    R. Moreno Mendoza

    2017-06-01

    Full Text Available In this work the procedure to the synthesis of Ba2GdSbO6 complex perovskite by the solid-state reaction method is reported. Theoretically a study of the crystalline and electronic structure was performed into the framework of the Density Functional Theory (DFT. The most stable structure is obtained to be a rhombohedral perovskite with a lattice constant a=6,0840 Å.  Due the occurrence of a mean energy gap of 2,84 eV close to the Fermi level for both up and down spin polarizations this material is classifies as insulator.  The effective magnetic moment of material obtained from the calculations was 7,0 mB. The crystalline structure was analyzed through the X-ray diffraction technique and Rietveld refinement of the experimental data. Results are strongly in agreement with those theoretically predicted. Magnetic response was studied from measurements of magnetic susceptibility as a function of temperature. Results reveal the paramagnetic feature of this material in the temperature regime from 50 K up to 300 K. From the fitting with the Curie law the effective magnetic moment was obtained to be 8,1 mB, which is slightly higher that the theoretical value for the Gd3+ isolated cation predicted by the theory of paramagnetism. The energy gap obtained from experiments of diffuse reflectance is relatively in agreement with the theoretical predictions. The dielectric constant as a function of applied frequencies at room temperature was measured. Results reveal a decreasing behavior with a high value of dielectric constant at low applied frequencies

  8. FP-LMTO investigation of the structural, electronic and magnetic properties of Heusler compounds Ru2CrZ(Ge, Sn, Si)

    Science.gov (United States)

    Bahlouli, S.; Aarizou, Z.; Elchikh, M.; Vergoten, G.

    2013-01-01

    We report structural and magnetic properties as well as band structures and density of states (DOS) of full Heusler Ru2CrSi, Ru2CrGe and Ru2CrSn. This was performed in the frame work of self-consistent first-principle calculations, using the Full-Potential Linearized Muffin Tin Orbital (FP-LMTO) method based on the Generalized Gradient Approximation (GGA), to investigate the structure and magnetic properties through the calculation of the electronic structure, equilibrium lattice constant and magnetic properties. Our results will show that our three Full-Heusler compounds are antiferromagnets.

  9. Electronic structure of Fe and Co magnetic adatoms on Bi2Te3 surfaces

    Science.gov (United States)

    Shelford, L. R.; Hesjedal, T.; Collins-McIntyre, L.; Dhesi, S. S.; Maccherozzi, F.; van der Laan, G.

    2012-08-01

    Magnetic doping of topological insulators (TIs) is a prerequisite for their application as spin-based devices. Using x-ray magnetic circular dichroism (XMCD) we investigate the influence of an ultralow coverage (˜0.5% of a monolayer) of magnetic atoms on a TI substrate. For Fe and Co adatoms on Bi2Te3 at ˜1.5 K we find an orbital-to-spin magnetic moment ratio of ˜0.45. The magnetization curve of the Fe atoms recorded by XMCD is in quantitative agreement with a paramagnetic behavior with no indication of long-range magnetic order. The spectral shape of the XMCD indicates that the adatoms are weakly hybridized with the substrate and form narrowband states. The results show that the adatoms are not capable of breaking time-reversal symmetry.

  10. Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); M.U.E.T, S.Z.A.B, Campus Khairpur Mir' s, Sindh (Pakistan); Shuai, Yong, E-mail: shuaiyong1978@gmail.com [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Tan, He-Ping; Hassan, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China)

    2017-03-31

    Highlights: • First-principles calculations are performed for TMO{sub 3} cluster-doped and TM atoms adsorbed at three O atoms-doped graphene. • Significant magnetic coupling behavior is observed between TM atoms and neighboring C and O atoms for both cases. • The direction of charge transfer is always from monolayer graphene to TMO{sub 3} clusters incorporated into graphene. • TiO{sub 3} and VO{sub 3} doped structures display dilute magnetic semiconductor behavior. • Five different orbitals (d{sub xy}, d{sub yz}, d{sub z}{sup 2}, d{sub xz} and d{sub x}{sup 2}{sub -y}{sup 2}) of 3d TM atoms give rise to magnetic moments for both cases. - Abstract: We present first-principles density-functional calculations for the structural, electronic and magnetic properties of monolayer graphene doped with 3d (Ti, V, Cr, Fe, Co, Mn and Ni) metal trioxide TMO{sub 3} halogen clusters. In this paper we used two approaches for 3d metal trioxide clusters (i) TMO{sub 3} halogen cluster was embedded in monolayer graphene substituting four carbon (C) atoms (ii) three C atoms were substituted by three oxygen (O) atoms in one graphene ring and TM atom was adsorbed at the hollow site of O atoms substituted graphene ring. All the impurities were tightly bonded in the graphene ring. In first case of TMO{sub 3} doped graphene layer, the bond length between C−O atom was reduced and bond length between TM-O atom was increased. In case of Cr, Fe, Co and Ni atoms substitution in between the O atoms, leads to Fermi level shifting to conduction band thereby causing the Dirac cone to move into valence band, however a band gap appears at high symmetric K-point. In case of TiO{sub 3} and VO{sub 3} substitution, system exhibits semiconductor properties. Interestingly, TiO{sub 3}-substituted system shows dilute magnetic semiconductor behavior with 2.00 μ{sub B} magnetic moment. On the other hand, the substitution of CoO{sub 3}, CrO{sub 3}, FeO{sub 3} and MnO{sub 3} induced 1.015 μ{sub B}, 2

  11. Structural, electronic and magnetic properties of transition metal atom-doped ZnS dilute magnetic semiconductors: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Yin, Zhu-Hua [College of Physics and Information Technology, Shaanxi Normal University, Xian, 710119, Shaanxi (China); Zhang, Jian-Min, E-mail: jmzhang@snnu.edu.cn [College of Physics and Information Technology, Shaanxi Normal University, Xian, 710119, Shaanxi (China); Xu, Ke-Wei [State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian, 710049, Shaanxi (China)

    2016-11-01

    The spin-polarized first-principles calculations are performed to study the structural, electronic and magnetic properties of a single and two identical transition metal (TM) atoms X (X = V, Cr, Mn, Fe, Co and Ni) doped ZnS dilute magnetic semiconductors (DMS). The single V-, Cr-, Fe- and Ni-doped ZnS systems exhibit the magnetic half-metallic (HM) characters, while Mn- and Co-doped ZnS systems display magnetic semiconducting characters. For two identical TM atoms doped ZnS systems, the two identical V, Cr and Ni atoms are in a ferromagnetic (FM) coupling under the double-exchange (DE) mechanism, leading V-, Cr- and Ni-doped ZnS systems to be HM with FM coupling. While two identical Mn- and Co-doped ZnS systems are semiconductors with antiferromagnetic (AFM) coupling consisting with the superexchange (SE) mechanism. Specifically, two identical Fe atoms display a competition between the SE and DE mechanisms. The Zn{sub 70}Fe{sub 2}S{sub 72} system is metal with AFM coupling at the nearest separation of two Fe atoms while HM with FM coupling at the farther separations of two Fe atoms. - Graphical abstract: The 3 × 2 × 3 supercell containing 72 formula units of zincblende ZnS. Red (Green) balls represent the S (Zn) atoms. One TM atom or two identical TM atoms X (X = V, Cr, Mn, Fe, Co or Ni) to substitute for one Zn atom at position 0 or two Zn atoms at positions 0 and i (i = 1, 2, 3 or 4). - Highlights: • A single V, Cr, Fe or Ni (Mn or Co) atoms doped ZnS are magnetic HM (magnetic semiconductor). • Two V, Cr or Ni (two Mn or Co) atoms doped ZnS are FM HM (AFM semiconductor). • Two Fe atoms doped ZnS are AFM metal (FM HM) at the nearest (farther) separations.

  12. Low frequency electrostatic nonlinear structures in an inhomogeneous magnetized non-Maxwellian electron-positron-ion plasma

    Science.gov (United States)

    Ali Shan, Shaukat; Haque, Q.

    2018-01-01

    The properties of low frequency (coupled acoustic and drift wave) nonlinear structures including solitary waves and double layers in an inhomogeneous magnetized electron-positron-ion (EPI) nonthermal plasma with density and temperature inhomogeneities are studied in a simplified way. The nonlinear differential equation derived here for the study of double layers in the inhomogeneous EPI plasma resembles with the modified KdV equation in the stationary frame. But the method used for the derivation of nonlinear differential equation is simple and consistent to give both the stationary solitary waves and double layers. Further, the illustrations show that superthermality κ, drift velocity and temperature inhomogeneity have significant effects on the amplitude, width, and existence range of the structures.

  13. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Electronic Transport Calculations Using Maximally-Localized Wannier Functions

    Science.gov (United States)

    Wang, Neng-Ping

    2011-01-01

    I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory (DFT). The DFT eigenvectors are then transformed into a set of maximally localized Wannier functions (MLWFs) [N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (1997) 12847]. The MLWFs are used as a minimal basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green's function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green's function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires (Cu and Pt). It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomic wire due to the contribution of d-orbitals at the Fermi energy.

  14. Nanostructured electronic and magnetic materials

    Indian Academy of Sciences (India)

    Research and development in nanostructured materials is one of the most intensely studied areas in science. As a result of concerted R & D efforts, nanostructured electronic and magnetic materials have achieved commercial success. Specific examples of novel industrially important nanostructured electronic and magnetic ...

  15. Electronic structures and magnetic properties of 3d and 4d transition-metal impurities in ferromagnetic Fe

    CERN Document Server

    Park, J H; Min, B I; Cho, H S

    2000-01-01

    Employing the self-consistent local approach, the tight-binding linear-muffin-tin orbital recursion method, we have investigated the electronic structures and the magnetic properties of 3d and 4d transition-metal (TM) impurities in ferromagnetic bcc Fe. In both 3d and 4d TM impurities, virtual bound states appear and are characterized by a high density of states in the energy spectrum. The characters of the states are studied by calculating the bond order between interaction orbitals. For early TM impurities, the states at the impurity sites have more antibonding characters, while the states at neighboring Fe sites have more bonding characters. For late TM impurities, the situation is reversed. late TM impurities of both the 3d and the 4d TM series have the same magnetic ordering as the host Fe atoms whereas early TM impurities have magnetic moments antiparallel to that of the host. As for the Mn impurity, an inward relaxation of neighboring Fe atoms stabilizes the antiferromagnetic ordering with respect to t...

  16. Structure, reactivity, electronic configuration and magnetism of samarium atomic layers deposited on Si(0 0 1) by molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Gheorghe, Nicoleta G.; Lungu, George A.; Husanu, Marius A.; Costescu, Ruxandra M.; Macovei, Dan [National Institute of Materials Physics, Atomistilor 105 b, 077125 Magurele-Ilfov (Romania); Teodorescu, Cristian M., E-mail: teodorescu@infim.ro [National Institute of Materials Physics, Atomistilor 105 b, 077125 Magurele-Ilfov (Romania)

    2013-02-15

    The surface structure, interface reactivity, electron configuration and magnetic properties of Sm layers deposited on Si(0 0 1) at various temperatures are investigated by low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and magneto-optical Kerr effect (MOKE). It is found that metal Sm is present on samples prepared at low temperature, with an interface layer containing SmSi{sub 2} and Sm{sub 4}Si{sub 3}. When samples are prepared at high temperature, much less metal Sm is found, with an increasing amount of SmSi{sub 2}. Room temperature ferromagnetism is observed for all prepared layers, with a decrease of the saturation magnetization when samples are prepared at high temperature. It is found that ferromagnetism implies mostly a compound with approximate stoichiometry Sm{sub 4}Si{sub 3}. Also, the decrease in the intensity of the XAS 2p{sub 3/2} → 3d white lines with the corresponding increasing amount of SmSi{sub 2} may be explained by assuming a higher occupancy of Sm 5d orbitals (5d{sup 2} configuration), most probably due to hybridation effects.

  17. Magnetism and electronic structure of CoFeCrX (X = Si, Ge) Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Y.; O' Connell, A. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Kharel, P., E-mail: parashu.kharel@sdstate.edu [Department of Physics, South Dakota State University, Brookings, South Dakota 57007 (United States); Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States); Lukashev, P., E-mail: pavel.lukashev@uni.edu; Staten, B.; Tutic, I. [Department of Physics, University of Northern Iowa, Cedar Falls, Iowa 50614 (United States); Valloppilly, S. [Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States); Herran, J. [Department of Chemistry and Biochemistry, University of Northern Iowa, Cedar Falls, Iowa 50614 (United States); Mitrakumar, M.; Bhusal, B.; Huh, Y. [Department of Physics, South Dakota State University, Brookings, South Dakota 57007 (United States); Yang, K. [Department of Physics, South Dakota State University, Brookings, South Dakota 57007 (United States); College of Mechanical and Electrical Engineering, Hohai University, Changzhou (China); Skomski, R.; Sellmyer, D. J. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588 (United States)

    2016-08-07

    The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L2{sub 1} structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures (T{sub C}) significantly above room temperature. The measured T{sub C} for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μ{sub B}/f.u. and 2.78 μ{sub B}/f.u., respectively, which are close to the theoretically predicted value of 3 μ{sub B}/f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

  18. Magnetic and electronic crossovers in graphene nanoflakes

    Science.gov (United States)

    Ganguly, Shreemoyee; Kabir, Mukul; Saha-Dasgupta, Tanusri

    2017-05-01

    Manipulation of magnetic and electronic structures of graphene nanoflakes is of great technological importance. Here, we systematically study the magnetic and electronic phases of graphene nanoflakes within first-principles calculations. We illustrate the intricate shape and size dependence on the magnetic and electronic properties and further investigate the effects of carrier doping, which could be tuned by gate voltage. A crossover from the nonmagnetic to magnetic phase is observed at a critical flake size for the flakes without sublattice imbalance. We identify this as originating from the armchair defects at the junctions of two sublattices on the edge. Electron or hole doping simultaneously influences the magnetic and electronic structures and triggers phase crossover. Beyond a critical doping, antiferromagnetic to ferromagnetic phase crossover is observed for the flakes without sublattice imbalance. In contrast, suppression of magnetism and a possible crossover from the magnetic to nonmagnetic phase is observed for flakes with sublattice imbalance. Simultaneous with magnetic phase changes, a semiconductor to (half) metal transition is observed upon carrier doping. Our findings should have important implications in graphene-based spintronics.

  19. Electronic structure, local magnetism, and spin-orbit effects of Ir(IV)-, Ir(V)-, and Ir(VI)-based compounds

    Energy Technology Data Exchange (ETDEWEB)

    Laguna-Marco, M. A.; Kayser, P.; Alonso, J. A.; Martínez-Lope, M. J.; van Veenendaal, M.; Choi, Y.; Haskel, D.

    2015-06-01

    Element- and orbital-selective x-ray absorption and magnetic circular dichroism measurements are carried out to probe the electronic structure and magnetism of Ir 5d electronic states in double perovskite Sr2MIrO6 (M = Mg, Ca, Sc, Ti, Ni, Fe, Zn, In) and La2NiIrO6 compounds. All the studied systems present a significant influence of spin-orbit interactions in the electronic ground state. In addition, we find that the Ir 5d local magnetic moment shows different character depending on the oxidation state despite the net magnetization being similar for all the compounds. Ir carries an orbital contribution comparable to the spin contribution for Ir4+ (5d(5)) and Ir5+ (5d(4)) oxides, whereas the orbital contribution is quenched for Ir6+ (5d(3)) samples. Incorporation of a magnetic 3d atom allows getting insight into the magnetic coupling between 5d and 3d transition metals. Together with previous susceptibility and neutron diffractionmeasurements, the results indicate that Ir carries a significant local magnetic moment even in samples without a 3d metal. The size of the (small) net magnetization of these compounds is a result of predominant antiferromagnetic interactions between local moments coupled with structural details of each perovskite structure

  20. Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Liang-Cai, E-mail: maliangcai@126.com [School of Physics and Electrical Information Engineering, Ningxia University, Yinchuan 750021, Ningxia (China); Zhao, Hong-Sheng; Yan, Wen-Jie [School of Physics and Electrical Information Engineering, Ningxia University, Yinchuan 750021, Ningxia (China)

    2013-03-15

    By using first-principle calculations, we have systematically investigated the structural, electronic and magnetic properties of six 3d transition metals (TM=Sc, Ti, V, Cr, Mn and Fe) linear monoatomic chains adsorbed on the (5,5) single-walled beryllium oxide nanotube (BeONT) at five different sites. The results indicate that all TM chains can be spontaneously adsorbed on the outer surface of the BeONT; and the O site is the most stable adsorption site for all TM chains with the highest binding energies, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BeONT systems and brings about the band gap disappearance in comparison with that of pure (5,5) BeONT. Interestingly, the Ti/BeONT and V/BeONT systems at O site show half-metal character; Cr at O site and Fe at O site as well as V at H site have high spin polarization P(E{sub F}) and these adsorbed systems are usable in spintronics devices. The TM chain adsorbed BeONT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components. - Highlights: Black-Right-Pointing-Pointer All TM chains can be spontaneously adsorbed on the outer surface of BeONT. Black-Right-Pointing-Pointer O site is the most stable adsorption site with the highest binding energies. Black-Right-Pointing-Pointer Ti/BeONT and V/BeONT systems at O sites show half-metal character. Black-Right-Pointing-Pointer TM chain adsorbed BeONT systems exhibit high magnetic moments.

  1. Ti{sub 2}FeZ (Z=Al, Ga, Ge) alloys: Structural, electronic, and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Liping, Mao, E-mail: mlp_920306@163.com [Department of Medical Engineering and Technology, Xinjiang Medical University, Urumqi 830011, Xinjiang (China); Yongfan, Shi [Department of Medical Engineering and Technology, Xinjiang Medical University, Urumqi 830011, Xinjiang (China); Yu, Han [Xinjiang New Energy Research Institute, Urumqi 830011, Xinjiang (China)

    2014-11-15

    Using the first-principle projector augmented wave potential within the generalized gradient approximation taking into account the on-site Coulomb repulsive, we investigate the structural, electronic and magnetic properties of Ti{sub 2}FeZ (Z=Al, Ga, Ge) alloys with Hg{sub 2}CuTi-type structure. These alloys are found to be half-metallic ferrimagnets. The total magnetic moments of the Heusler alloys Ti{sub 2}FeZ follow the µ{sub t}=Z{sub t}−18 rule and agree with the Slater–Pauling curve quite well. The band gaps are mainly determined by the bonding and antibonding states created from the hybridizations of the d states between the Ti(A)–Ti(B) coupling and Fe atom. - Highlights: • Ti{sub 2}FeZ (Z=Al, Ga, Ge) are found to be half-metallic ferrimagnets. • The band gaps are mainly determined by the hybridizations of the d states between the Ti(A)–Ti(B) coupling and Fe atom. • The s–p elements play an important role in the half-metallicity of these Heusler alloys.

  2. Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSb

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Mukhtiyar [Department of Physics, Kurukshetra University, Kurukshetra 136 119, Haryana (India); Saini, Hardev S. [Department of Physics, National Institute of Technology, Kurukshetra 136 119, Haryana (India); Thakur, Jyoti [Department of Physics, Kurukshetra University, Kurukshetra 136 119, Haryana (India); Reshak, Ali H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Kashyap, Manish K., E-mail: manishdft@gmail.com [Department of Physics, Kurukshetra University, Kurukshetra 136 119, Haryana (India)

    2013-12-15

    Highlights: •A new quaternary Heusler alloy FeCrMnSb is identified with robust half metallicity. •The stability of FeCrMnSb has been examined using elastic constants. •Effect of uniform and tetragonal strains on half metallicity has been studied. -- Abstract: A new quaternary Heusler alloy FeCrMnSb is identified by employing ab initio electronic structure calculations. It is stable in Y-structure which is also verified by various conditions governed by elastic constants c{sub ij}. It is a true half-metallic (HM) ferromagnet with integer magnetic moment of 2.00 μ{sub B} per formula unit. The values of minority band gap and HM gap are found to be 0.65 eV and 0.1 eV, respectively. The HM character of FeCrMnSb sustains for −6% to 9% of uniform strain and −9% to 12% of tetragonal strain. This new quaternary Heusler alloy can be proved as an ideal candidate for spin valves and magnetic tunnel junction applications (MTJs)

  3. Cu–Ni core–shell nanoparticles: structure, stability, electronic, and magnetic properties: a spin-polarized density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiang, E-mail: wangqiang@njtech.edu.cn; Wang, Xinyan; Liu, Jianlan; Yang, Yanhui [Nanjing Tech University, School of Chemistry and Molecular Engineering, Institute of Advanced Synthesis (IAS) (China)

    2017-02-15

    Bimetallic core–shell nanoparticles (CSNPs) have attracted great interest not only because of their superior stability, selectivity, and catalytic activity but also due to their tunable properties achieved by changing the morphology, sequence, and sizes of both core and shell. In this study, the structure, stability, charge transfer, electronic, and magnetic properties of 13-atom and 55-atom Cu and Cu–Ni CSNPs were investigated using the density functional theory (DFT) calculations. The results show that Ni@Cu CSNPs with a Cu surface shell are more energetically favorable than Cu@Ni CSNPs with a Ni surface shell. Interestingly, three-shell Ni@Cu{sub 12}@Ni{sub 42} is more stable than two-shell Cu{sub 13}@Ni{sub 42}, while two-shell Ni{sub 13}@Cu{sub 42} is more stable than three-shell Cu@Ni{sub 12}@Cu{sub 42}. Analysis of Bader charge illustrates that the charge transfer increases from Cu core to Ni shell in Cu@Ni NPs, while it decreases from Ni core to Cu shell in Ni@Cu NPs. Furthermore, the charge transfer results that d-band states have larger shift toward the Fermi level for the Ni@Cu CSNPs with Cu surface shell, while the Cu@Ni CSNPs with Ni surface shell have similar d-band state curves and d-band centers with the monometallic Ni NPs. In addition, the Cu–Ni CSNPs possess higher magnetic moment when the Ni atoms aggregated at core region of CSNPs, while having lower magnetic moment when the Ni atoms segregate on surface region. The change of the Cu atom location in CSNPs has a weak effect on the total magnetic moment. Our findings provide useful insights for the design of bimetallic core–shell catalysts.

  4. Electronic structure and magnetism of layered compounds SrBO2 (B = Ni, Co, Mn): A theoretical investigation

    Science.gov (United States)

    Rahman, Mavlanjan; Zhou, Ke-Chao; Nie, Yao-Zhuang; Guo, Guang-Hua

    2017-10-01

    We investigate the electronic structure and magnetic properties of layered compounds SrBO2 (B = Co, Ni, Mn) based on first principles calculations in the framework of density functional theory with GGA+U method. We compute the phonon dispersion of these compounds to probe the dynamical stability and find that all the compounds are dynamically stable. SrCoO2 and SrNiO2 are G-type antiferromagnetic insulators, and SrMnO2 is an A-type antiferromagnetic conductor. The electronic configurations of 3d orbitals are (dxz)2(dz2)2(dyz)1(dxy)1(dx2-y2)1 and (dxz)2(dyz)2(dz2)2(dxy)1(dx2-y2)1 in SrCoO2 and SrNiO2, respectively. SrCoO2 shows a Jahn-Teller distortion (a>b) because the down-spin Co 3d electron occupies the degenerate (dxz, dyz) levels. Using Monte Carlo simulations based on the Heisenberg model with exchange parameters obtained from first principles calculations, we obtain the Néel temperatures (TN) of SrCoO2 and SrNiO2, which are 249 K and 85 K, respectively.

  5. Crystalline and Electronic Structures and Magnetic and Electrical Properties of La-Doped Ca2Fe2O5 Compounds

    Science.gov (United States)

    Phan, T. L.; Tho, P. T.; Tran, N.; Kim, D. H.; Lee, B. W.; Yang, D. S.; Thiet, D. V.; Cho, S. L.

    2018-01-01

    Brownmillerite Ca2Fe2O5 has been observed to exhibit many outstanding properties that are applicable to ecotechnology. However, very little work on doped Ca2Fe2O5 compounds has been carried out to widen their application scope. We present herein a detailed study of the crystalline/geometric and electronic structures and magnetic and electrical properties of Ca2- x La x Fe2O5 ( x = 0 to 1) prepared by conventional solid-state reaction. X-ray diffraction patterns indicated that the compounds with x = 0 to 0.05 exhibited brownmillerite-type single phase. La doping with higher content ( x ≥ 0.1) stimulated additive formation of Grenier- (LaCa2Fe3O8) and perovskite-type (LaFeO3) phases. Extended x-ray absorption fine structure spectroscopy at the Fe K-edge and electron spin resonance spectroscopy revealed presence of Fe3+ in the parent Ca2Fe2O5 ( x = 0) and both Fe3+ and Fe4+ in the doped compounds ( x ≥ 0.05). The Fe4+ content tended to increase with increasing x. This stimulates ferromagnetic exchange interactions between Fe3+ and Fe4+ ions and directly influences the magnetic properties of Ca2- x La x Fe2O5. Electrical resistivity ( ρ) measurements in the temperature range of T = 20 K to 400 K revealed that all the compounds exhibit insulator behavior; the ρ( T) data for x ≥ 0.1 could be described based on the adiabatic small polaron hopping model.

  6. The contribution of Diamond Light Source to the study of strongly correlated electron systems and complex magnetic structures

    Energy Technology Data Exchange (ETDEWEB)

    Radaelli, P. G.; Dhesi, S. S.

    2015-01-26

    We review some of the significant contributions to the field of strongly correlated materials and complex magnets, arising from experiments performed at the Diamond Light Source (Harwell Science and Innovation Campus, Didcot, UK) during the first few years of operation (2007–2014). We provide a comprehensive overview of Diamond research on topological insulators, multiferroics, complex oxides and magnetic nanostructures. Several experiments on ultrafast dynamics, magnetic imaging, photoemission electron microscopy, soft X-ray holography and resonant magnetic hard and soft X-ray scattering are described.

  7. The contribution of Diamond Light Source to the study of strongly correlated electron systems and complex magnetic structures.

    Science.gov (United States)

    Radaelli, P G; Dhesi, S S

    2015-03-06

    We review some of the significant contributions to the field of strongly correlated materials and complex magnets, arising from experiments performed at the Diamond Light Source (Harwell Science and Innovation Campus, Didcot, UK) during the first few years of operation (2007-2014). We provide a comprehensive overview of Diamond research on topological insulators, multiferroics, complex oxides and magnetic nanostructures. Several experiments on ultrafast dynamics, magnetic imaging, photoemission electron microscopy, soft X-ray holography and resonant magnetic hard and soft X-ray scattering are described. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

  8. Investigations of the electronic, magnetic and crystalline structure of perovskite oxides and an oxide-oxide interface

    Energy Technology Data Exchange (ETDEWEB)

    Raisch, Christoph Werner

    2013-02-14

    consisting of manganese atoms and their surrounding oxygen octahedra while the rather passive lanthanum (or strontium in STO) mainly donates it's three electrons to MnO{sub 6} (or TiO{sub 6}). These corner-shared units are not only the building blocks of a tightly bound 3D network; they are also responsible for the transport and magnetic properties. It is thus easy to see, how perturbations like doping, strain, cation size mismatch, anion vacancies or the Jahn-Teller effect can affect the properties of these samples. Another way to look at the perovskites is to think of a stack of alternating layers. Both concepts are used in this work, whenever they fit. In SrTiO{sub 3} for example, charge neutral [Sr{sup 2+}O{sup 2-}] and [Ti{sup 4+}O{sub 2}{sup 2-}] layers follow upon each other when viewed along the [001] direction. In this picture LaMnO{sub 3} consists of an array of positively charged [La{sup 3+}O{sup 2-}] and negatively charged [Mn{sup 3+}O{sub 2}{sup 2-}] layers. When these two materials meet at an interface (even with vacuum), a polar discontinuity is created which must lead to some form of structural or electronic reconstruction. For an interface between for instance LaAlO{sub 3} and SrTiO{sub 3} it is important to know which layers meet there, since the SrO-AlO{sub 2} interface is insulating while the TiO{sub 2}-LaO interface is conducting. The first set of experiments (chapter 5) described in the underlying work deals with the termination of STO and the changes found on the surface for different preparation conditions. The knowledge and control of the exact termination of the substrate is of importance for the overlayers. Atomic control of the arrangement at the surface is the key for obtaining high-quality overlayers with the desired properties. The second and third part of the experiments was performed on doped manganites, overlayers on STO. The electronic, magnetic and crystal structure is in detail examined for the Cerium doped lanthanum manganite LCe

  9. Electronic structure and magnetic properties of magnetically dead layers in epitaxial CoF e2O4/A l2O3/Si (111 ) films studied by x-ray magnetic circular dichroism

    Science.gov (United States)

    Wakabayashi, Yuki K.; Nonaka, Yosuke; Takeda, Yukiharu; Sakamoto, Shoya; Ikeda, Keisuke; Chi, Zhendong; Shibata, Goro; Tanaka, Arata; Saitoh, Yuji; Yamagami, Hiroshi; Tanaka, Masaaki; Fujimori, Atsushi; Nakane, Ryosho

    2017-09-01

    Epitaxial CoF e2O4/A l2O3 bilayers are expected to be highly efficient spin injectors into Si owing to the spin filter effect of CoF e2O4 . To exploit the full potential of this system, understanding the microscopic origin of magnetically dead layers at the CoF e2O4/A l2O3 interface is necessary. In this paper, we study the cation distribution, electronic structures, and the magnetic properties of CoF e2O4(111 ) layers with various thicknesses (thickness d =1.4 , 2.3, 4, and 11 nm) in the epitaxial CoF e2O4(111 ) /A l2O3(111 ) /Si (111 ) structures using soft x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) combined with cluster-model calculation. The magnetization of CoF e2O4 measured by XMCD gradually decreases with decreasing thickness d , and finally, a magnetically dead layer is clearly detected at d =1.4 nm . The magnetically dead layer has frustration of magnetic interactions, which is revealed from comparison between the magnetizations at 300 and 6 K. From analysis using configuration-interaction cluster-model calculation, the decrease of d leads to a decrease in the inverse-to-normal spinel structure ratio and also a decrease in the average valence of Fe at the octahedral sites. These results strongly indicate that the magnetically dead layer at the CoF e2O4/A l2O3 interface originates from various complex networks of superexchange interactions through the change in the cation distribution and electronic structure. Furthermore, from comparison of the magnetic properties between d =1.4 and 2.3 nm, it is found that the ferrimagnetic order of the magnetically dead layer at the CoF e2O4/A l2O3 interface is partially restored by increasing the thickness from d =1.4 to 2.3 nm.

  10. Optical properties, electronic structure and magnetism of alpha '-NaxV2O5

    NARCIS (Netherlands)

    Konstantinovic, MI; Popovic, ZV; Presura, C; Gajic, R; Isobe, M; Ueda, Y; Moshchalkov, VV

    2002-01-01

    The optical properties of sodium-deficient alpha'-NaxV2O5 (0.85 less than or equal to x less than or equal to 1.00) single crystals are analyzed using ellipsometry, and infrared reflectivity techniques. In sodium deficient samples, the optical absorption peak associated to the fundamental electronic

  11. Evolution of structure, magnetism, and electronic transport in the doped pyrochlore iridate Y2Ir2 -xRuxO7

    Science.gov (United States)

    Kumar, Harish; Dhaka, R. S.; Pramanik, A. K.

    2017-02-01

    The interplay between spin-orbit coupling (SOC) and electron correlation (U ) is considered for many exotic phenomena in iridium oxides. We have investigated the evolution of structural, magnetic, and electronic properties in the pyrochlore iridate Y2Ir2 -xRuxO7 where the substitution of Ru has been aimed to tune this interplay. The Ru substitution does not introduce any structural phase transition, however, we do observe an evolution of lattice parameters with the doping level x . X-ray photoemission spectroscopy (XPS) study indicates Ru adopts the charge state of Ru4 + and replaces the Ir4 + accordingly. Magnetization data reveal both the onset of magnetic irreversibility and the magnetic moment decreases with progressive substitution of Ru. These materials show a nonequilibrium low temperature magnetic state as revealed by magnetic relaxation data. Interestingly, we find the magnetic relaxation rate increases with substitution of Ru. The electrical resistivity shows an insulating behavior in the whole temperature range, however, resistivity decreases with the substitution of Ru. The nature of electronic conduction has been found to follow power-law behavior for all the materials.

  12. A systematic study on the effect of electron beam irradiation on structural, electrical, thermo-electric power and magnetic property of LaCoO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Benedict, Christopher J. [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Rao, Ashok, E-mail: ashokanu_rao@rediffmail.com [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Sanjeev, Ganesh [Microtron Centre, Department of Studies in Physics, Mangalore University, Mangalagangotri 74199, DK, Karnataka (India); Okram, G.S. [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452017 (India); Babu, P.D. [UGC-DAE Consortium for Scientific Research, R5 Shed, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2016-01-01

    In this communication, the effect of electron beam irradiation on the structural, electrical, thermo-electric power and magnetic properties of LaCoO{sub 3} cobaltites have been investigated. Rietveld refinement of XRD data reveals that all samples are single phased with rhombohedral structure. Increase in electrical resistivity data is observed with increase in dosage of electron beam irradiation. Analysis of the measured electrical resistivity data indicates that the small polaron hopping model is operative in the high temperature regime for all samples. The Seebeck coefficient (S) of the pristine and the irradiated samples exhibits a crossover from positive to negative values, and a colossal value of Seebeck coefficient (32.65 mV/K) is obtained for pristine sample, however, the value of S decreases with increase in dosage of irradiation. The analysis of Seebeck coefficient data confirms that the small polaron hopping model is operative in the high temperature region. The magnetization results give clear evidence of increase in effective magnetic moment due to increase in dosage of electron beam irradiation. - Highlights: • Pure and irradiated compounds follow SPH model in high temperature range. • Colossal thermoelectric power is observed at low temperatures. • High temperature TEP data follows SPH model. • Curie temperature decreases with electron irradiation. • Magnetization shows increased magnetic moment due to electron beam irradiation.

  13. Small-scale electron density and magnetic-field structures in the wake of an ultraintense laser pulse.

    Science.gov (United States)

    Liseikina, T V; Califano, F; Vshivkov, V A; Pegoraro, F; Bulanov, S V

    1999-11-01

    We investigate the interaction of a high intensity ultrashort laser pulse with an underdense collisionless plasma in the regime where the Langmuir wake wave excited behind the laser pulse is loaded by fast particle beams, formed during the wake wave breaking. The beam loading causes the deterioration of the central part of the wake wave near the pulse axis, and the formation of bunches of sharply focalized ultrarelativistic electrons. The bunches of electrons generate a fast propagating magnetic field, which we interpret in terms of the magnetic component of the Lienard-Wiechert potential of a moving electric charge.

  14. Magnetism and the low-energy electronic structure of Mott insulators K{sub 2}CoF{sub 4} and SrMnO{sub 3} perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Nalecz, D.M., E-mail: sfnalecz@cyf-kr.edu.pl [Institute of Physics, Pedagogical University, 30-084, Krakow (Poland); Radwanski, R.J. [Institute of Physics, Pedagogical University, 30-084, Krakow (Poland); Center of Solid State Physics, S" n" t Filip 5, 31-150, Krakow (Poland); Ropka, Z. [Center of Solid State Physics, S" n" t Filip 5, 31-150, Krakow (Poland)

    2016-09-01

    For Mott insulators, K{sub 2}CoF{sub 4} and SrMnO{sub 3}, we have calculated, in the purely ionic model, the low-energy electronic structure both in the paramagnetic and magnetic state as well as zero-temperature magnetic moment, its direction and its temperature dependence. We have calculated the octahedral crystal-field strength 10Dq to be 0.98 and 2.25 eV. We claim that for an adequate theoretical description of magnetic properties even small local distortions and the intra-atomic relativistic spin-orbit coupling have to be taken into account. Our studies have revealed a strong interplay of the magnetism, the orbital moment in particular, with the local crystallographic structure. The calculated orbital moment in K{sub 2}CoF{sub 4} is very large, 1.06 μ{sub B}, giving 30% contribution to the total moment - this result points the necessity to “unquench” the orbital magnetism in 3d compounds. We consistently described magnetic and some optical properties of these compounds, containing atoms with incomplete 3d shell, in agreement with their insulating ground state. - Highlights: • The octahedral crystal-field 10Dq amounts to 0.98 and 2.25 eV in K{sub 2}CoF{sub 4} and SrMnO{sub 3}. • The low-energy electronic structures in the magnetic state is displayed. • There is a strong interplay of the magnetism and the local crystal structure. • Temperature dependence of the Mn{sup 4+}- ion magnetic moment has been described. • Relativistic spin-orbit coupling is indispensable for description of 3d magnetism.

  15. Structural, electronic, magnetic and optical properties of Ni,Ti/Al-based Heusler alloys. A first-principles approach

    Energy Technology Data Exchange (ETDEWEB)

    Adebambo, Paul O. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; McPherson Univ., Abeokuta (Nigeria). Dept. of Physical and Computer Sciences; Adetunji, Bamidele I. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Bells Univ. of Technology, Oto (Nigeria). Dept. of Mathematics; Olowofela, Joseph A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Oguntuase, James A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Mathematics; Adebayo, Gboyega A. [Univ. of Agriculture. Abeokuta (Nigeria). Dept. of Physics; Abdus Salam International Centre for Theoretical Physics, Trieste (Italy)

    2016-05-01

    In this work, detailed first-principles calculations within the generalised gradient approximation (GGA) of electronic, structural, magnetic, and optical properties of Ni,Ti, and Al-based Heusler alloys are presented. The lattice parameter of C1{sub b} with space group F anti 43m (216) NiTiAl alloys is predicted and that of Ni{sub 2}TiAl is in close agreement with available results. The band dispersion along the high symmetry points W→L→Γ→X→W→K in Ni{sub 2}TiAl and NiTiAl Heusler alloys are also reported. NiTiAl alloy has a direct band gap of 1.60 eV at Γ point as a result of strong hybridization between the d state of the lower and higher valence of both the Ti and Ni atoms. The calculated real part of the dielectric function confirmed the band gap of 1.60 eV in NiTiAl alloys. The present calculations revealed the paramagnetic state of NiTiAl. From the band structure calculations, Ni{sub 2}TiAl with higher Fermi level exhibits metallic properties as in the case of both NiAl and Ni{sub 3}Al binary systems.

  16. Structural and Magnetic Properties of Nanopowders and Coatings of Carbon-Doped Zinc Oxide Prepared by Pulsed Electron Beam Evaporation

    Directory of Open Access Journals (Sweden)

    V. G. Il’ves

    2017-01-01

    Full Text Available With the help of electron beam evaporation of mechanical mixtures of nonmagnetic micron powders ZnO and carbon in vacuum with the subsequent annealing of evaporation products in air at the temperature of 773 K, single-phase crystal nanopowders ZnO-C were produced with the hexagonal wurtzite structure and low content of the carbon dopant not exceeding 0.25 wt%. It was established that doping ZnO with carbon stimulates primary growth of nanoparticles along the direction 0001 in the coatings. Nanocrystal growth in coatings occurs in the same way as crystal growth in thin films, with growth anisotropy in the c-axis direction in wurtzite ZnO. Element mapping has confirmed homogeneous distribution of carbon in ZnO lattice. Ferromagnetism of single-phase crystal nanopowders ZnO-C with the hexagonal wurtzite structure and low content of the carbon dopant not exceeding 0.25 wt% was produced at room temperature. Ferromagnetic response of the doped NP ZnO-C has exceeded the ferromagnetic response of pure NP ZnO 5 times. The anhysteretic form of magnetization curves NP ZnO-C indicates aspiration of samples to superparamagnetism manifestation.

  17. Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

    Directory of Open Access Journals (Sweden)

    Elahmar M.H.

    2016-03-01

    Full Text Available We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW method. Two generalized gradient approximations (GGA and GGA + U were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

  18. Improved electronic structure and magnetic exchange interactions in transition metal oxides

    Science.gov (United States)

    Gopal, Priya; De Gennaro, Riccardo; Silva dos Santos Gusmao, Marta; Orabi, Rabih Al Rahal Al; Wang, Haihang; Curtarolo, Stefano; Fornari, Marco; Buongiorno Nardelli, Marco

    2017-11-01

    We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT  +  U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT  +  U is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, Co3O4 and Mn3O4. Our results for these binary oxides and all the materials we have investigated, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.

  19. Structural, electronic, elastic and magnetic properties of RuFe{sub 3}N and OsFe{sub 3}N: A first principle study

    Energy Technology Data Exchange (ETDEWEB)

    Puvaneswari, S. [Department of Physics, E.M.G. Yadava Women’s College, Madurai, Tamilnadu-625014 (India); Priyanga, G. Sudha; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com; Santhosh, M. [Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)

    2015-06-24

    The structural, electronic, elastic and magnetic properties of the perovskite structure of RuFe{sub 3}N, and OsFe{sub 3}N have been reported using the VASP within the gradient generalized approximation. Total energy calculations are performed using both spin and non-spin polarized calculations and it is found that, at ambient pressure both RuFe{sub 3}N and OsFe{sub 3}N are stable in ferromagnetic phase. The electronic structure reveals that both RuFe{sub 3}N and OsFe{sub 3}N are metallic in nature at ambient pressure.

  20. Influence of Fe-Doping on the Structural and Magnetic Properties of ZnO Nanopowders, Produced by the Method of Pulsed Electron Beam Evaporation

    Directory of Open Access Journals (Sweden)

    V. G. Il’ves

    2016-01-01

    Full Text Available The nanopowders (NPs ZnO-Zn-Fe and ZnO-Fe with the various concentrations of Fe (xFe (0≤xFe≤0.619 mass.% were prepared by the pulsed electron beam evaporation method. The influence of doping Fe on structural and magnetic properties of NPs was investigated. X-ray diffraction showed that powders contain fine-crystalline and coarse-crystalline ZnO fractions with wurtzite structure and an amorphous component. Secondary phases were not found. The magnetic measurements made at room temperature, using the vibration magnetometer and Faraday’s scales, showed ferromagnetic behavior for all powders. Magnetization growth of NPs ZnO-Zn and ZnO-Zn-Fe was detected after their short-term annealing on air at temperatures of 300–500°C. The growth of magnetization is connected with the increase in the concentration of the phase ZnO with a defective structure as the result of oxidation nanoparticles (NPles of Zn. The scanning transmission electron microscopy (STEM showed a lack of Fe clusters and uniform distribution of atoms dopant in the initial powder ZnO-Zn-Fe. A lack of logical correlation between magnetization and concentration of a magnetic dopant of Fe in powders is shown.

  1. Structure, magnetism and electronic properties in 3d–5d based double perovskite ({Sr_{1-x}} Y x )2FeIrO6

    Science.gov (United States)

    Kharkwal, K. C.; Pramanik, A. K.

    2017-12-01

    The 3d–5d based double perovskites are of current interest as they provide model systems to study the interplay between electronic correlation (U) and spin–orbit coupling (SOC). Here, we report detailed structural, magnetic and transport properties of doped double perovskite material (Sr1-x Y x )2FeIrO6 with x ≤slant 0.2 . With substitution of Y, the system retains its original crystal structure but structural parameters change with x in nonmonotonic fashion. The magnetization data for Sr2FeIrO6 show antiferromagnetic type magnetic transition around 45 K however, a close inspection of the data indicates a weak magnetic phase transition around 120 K. No change of structural symmetry has been observed down to low temperature, although the lattice parameters show sudden changes around the magnetic transitions. Sr2FeIrO6 shows an insulating behavior over the whole temperature range, which nevertheless does not change with Y substitution. The nature of charge conduction is found to follow thermally activated Mott’s variable range hopping and power law behavior for parent and doped samples, respectively. Interestingly, evolution of structural, magnetic and transport behavior in (Sr1-x Y x )2FeIrO6 is observed to reverse with x > 0.1 , which is believed to arise due to a change in the transition metal ionic state.

  2. Structure, magnetism and electronic properties in 3d-5d based double perovskite (Sr1-xYx)2FeIrO6.

    Science.gov (United States)

    Kharkwal, Kishor Chandra; Pramanik, Ashim Kumar

    2017-10-17

    The 3$d$-5$d$ based double perovskites are of current interest as they provide model system to study the interplay between electronic correlation ($U$) and spin-orbit coupling (SOC). Here we report detailed structural, magnetic and transport properties of doped double perovskite material (Sr$_{1-x}$Y$_x$)$_2$FeIrO$_6$ with $x$ $\\leq$ 0.2. With substitution of Y, system retains its original crystal structure but structural parameters modify with $x$ in nonmonotonic fashion. The magnetization data for Sr$_2$FeIrO$_6$ show antiferromagnetic type magnetic transition around 45 K, however, a close inspection in data indicates a weak magnetic phase transition around 120 K. No change of structural symmetry has been observed down to low temperature, although the lattice parameters show sudden changes around the magnetic transitions. Sr$_2$FeIrO$_6$ shows an insulating behavior over the whole temperature range which yet does not change with Y substitution. Nature of charge conduction is found to follow thermally activated Mott's variable range hopping and power law behavior for parent and doped samples, respectively. Interestingly, evolution of structural, magnetic and transport behavior in (Sr$_{1-x}$Y$_x$)$_2$FeIrO$_6$ is observed to reverse with $x$ $>$ 0.1 which is believed to arise due to change in transition metal ionic state. © 2017 IOP Publishing Ltd.

  3. Magnetism of electrons in atoms and superatoms

    Science.gov (United States)

    Medel, Victor; Reveles, J. Ulises; Khanna, Shiv N.

    2012-09-01

    The quantum states of electrons in small symmetric metallic clusters are grouped into shells similar to the electronic shells in free atoms, leading to the conceptual basis for defining superatoms. The filling of the electronic shells in clusters, however, do not follow Hund's rule and usually result in non-magnetic species. It is shown that by embedding a transition metal in group II atoms, one can stabilize superatoms with unpaired electronic supershells. We demonstrate this intriguing effect through electronic structure studies of MnSrn (n = 6-12) clusters within first principles generalized gradient calculations. The studies identify an unusually stable magnetic MnSr9 species with a large exchange splitting of 1.82 eV of the superatomic D-states. It is shown that the exchange split d-states in the Mn atom induce exchange splitting in S and D superatomic shells because of the hybridization between orbitals of selected parity. The magnetic MnSr9 cluster with 25 valence electrons has filled 1S2, 1P6, 1D10, 2S2 shells, making it highly stable, and an open shell of 5 unpaired D electrons breeding the magnetic moment. The stable cluster is resistant to collapse as two motifs are united to form a supermolecule.

  4. Numerical methods in electron magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Soernes, A.R

    1998-07-01

    The focal point of the thesis is the development and use of numerical methods in the analysis, simulation and interpretation of Electron Magnetic Resonance experiments on free radicals in solids to uncover the structure, the dynamics and the environment of the system.

  5. Effects of Cu doping on the electronic structure and magnetic properties of MnCo2O4 nanostructures

    Science.gov (United States)

    Pramanik, Prativa; Thota, Subhash; Singh, Sobhit; Joshi, Deep Chandra; Weise, Bruno; Waske, Anja; Seehra, M. S.

    2017-10-01

    Reported here are the results and their analysis from our detailed investigations of the effects of Cu doping (x ≤slant 0.2 ) on the electronic structure and magnetic properties of the spinel MnCo2 O4. A detailed comparison is given for the x = 0 and x = 0.2 cases for both the bulk-like samples and nanoparticles. The electronic structure determined from x-ray photoelectron spectroscopy and Rietveld analysis of x-ray diffraction patterns shows the structure to be: (Co3+ )A [Mn3+ Co2+(1-x) Cu2+x ]B O4 i.e. Cu2+ substitutes for Co2+ on the octahedral B-sites. For the bulk samples, the ferrimagnetic T_C= 184 K for x = 0 is lowered to TC = 167 K for the x = 0.2 sample, this decrease being due to the effect of Cu doping. For the nanosize x = 0 (x = 0.2 ) sample, the lower TC = 165 K (TC = 155 K) is observed using \\partial (χdcT)/\\partial T analysis, this lowering being due to finite size effects. For T > TC , fits of dc paramagnetic susceptibility data of χ-1 versus T in nanosize samples to the Néel expression are used to determine the exchange interactions between the A and B sites with exchange constants: JAA / kB ˜ 8.4 K (4.1 K), JBB/kB ˜21.2 K (16.3 K) and JAB / kB ˜ 13.9 K (13.8 K) for x = 0 (0.2) . The temperature dependence of ac susceptibilities χ\\prime(T) and χ\\prime\\prime(T) at different frequencies shows that in bulk samples of x = 0 and x=0.2 , the transition at T C is the normal second order transition. But for the nanosize x = 0 and 0.2 samples, analysis of the ac susceptibilities shows that the ferrimagnetic transition at T C is followed by a re-entrant spin-glass transition at lower temperatures T_SG ˜ 162 K (138 K) for x = 0 (x = 0.20 ). Analysis of the ac susceptibilities, χ\\prime(T) and χ\\prime\\prime(T) , versus T data is done in terms of two scaling laws: (i) Vogel-Fulcher law [τ = τo \\exp(Ea/(kB(T-To)))] ; and (ii) power law of critical slowing-down τ / τo = [(TP/TSG)-1]-zν . These fits confirm the existence of

  6. The effect of Cr substitution on the structural, electronic and magnetic properties of pulsed laser deposited NiFe{sub 2}O{sub 4} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Kalpana [Department of Physics, Govt. Women Engineering College, Ajmer, 305002 India (India); Department of Pure and Applied Physics, University of Kota, Kota, 324010 India (India); Tiwari, Shailja, E-mail: tiwari_shailja@rediffmail.com [Department of Physics, Govt. Women Engineering College, Ajmer, 305002 India (India); Bapna, Komal [Department of Physics, M. L. Sukhadia University, Udaipur, 313001 India (India); Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota, 324010 India (India); Choudhary, R.J.; Phase, D.M. [UGC-DAE Consortium for Scientific Research, University Campus, Indore, 452001 India (India); Ahuja, B.L. [Department of Physics, M. L. Sukhadia University, Udaipur, 313001 India (India)

    2017-01-01

    We have studied the structural, electronic and magnetic properties of pulsed laser deposited thin films of Ni{sub 1−x}Cr{sub x}Fe{sub 2}O{sub 4} (x=0.02 and 0.05) on Si (111) and Si (100) substrates. The films reveal single phase, polycrystalline structure with larger grain size on Si (111) substrate than that on Si (100) substrate. Contrary to the expected inverse spinel structure, x-ray photoemission (XPS) studies reveal the mixed spinel structure. XPS results suggest that Ni and Fe ions exist in 2+ and 3+ states, respectively, and they exist in tetrahedral as well as octahedral sites. The deviation from the inverse spinel leads to modified magnetic properties. It is observed that saturation magnetization drastically drops compared to the expected saturation value for inverse spinel structure. Strain in the films and lattice distortion produced by the Cr doping also appear to influence the magnetic properties. - Highlights: • Thin films of Ni{sub 1−x}Cr{sub x}Fe{sub 2}O{sub 4} are grown on Si(111) and Si(100) substrates. • Films on Si(111) substrate are better crystalline than those on Si(100). • XRD and FTIR results confirm the single phase growth of the films. • Cationic distribution deviates from inverse spinel structure, as revealed by XPS. • Saturation magnetization is larger on Si(100) but lower than the bulk value.

  7. Nanostructured electronic and magnetic materials

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    analytical chemistry, drug delivery, bioencapsulation, and in electronic, magnetic, optical and mechanical devices. ... The reaction governing electrochromism, which basically is a reversible coloration process under the .... 3.3a Storage applications: The route to progress in memory technology is cost reduction and the ...

  8. Magnetic Structure of Erbium

    DEFF Research Database (Denmark)

    Gibbs, D.; Bohr, Jakob; Axe, J. D.

    1986-01-01

    , and at positions split symmetrically about the fundamental. As the temperature is lowered below 52 K the charge and magnetic scattering display a sequence of lock-in transitions to rational wave vectors. A spin-slip description of the magnetic structure is presented which explains the wave vectors...

  9. Magnetic Structure of Sunspots

    Directory of Open Access Journals (Sweden)

    Juan M. Borrero

    2011-09-01

    Full Text Available In this review we give an overview about the current state-of-knowledge of the magnetic field in sunspots from an observational point of view. We start by offering a brief description of tools that are most commonly employed to infer the magnetic field in the solar atmosphere with emphasis in the photosphere of sunspots. We then address separately the global and local magnetic structure of sunspots, focusing on the implications of the current observations for the different sunspots models, energy transport mechanisms, extrapolations of the magnetic field towards the Corona, and other issues.

  10. Electronic excitation-induced structural, optical, and magnetic properties of Ni-doped HoFeO{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Habib, Zubida [National Institute of Technology, Department of Chemistry, Srinagar (India); National Institute of Technology, Department of Physics, Srinagar (India); Ikram, Mohd; Mir, Sajad A. [National Institute of Technology, Department of Physics, Srinagar (India); Sultan, Khalid [Central University of Kashmir, Department of Physics, Srinagar (India); Abida [Govt Degree College for Women, Department of Physics, Anantnag, Kashmir (India); Majid, Kowsar [National Institute of Technology, Department of Chemistry, Srinagar (India); Asokan, K. [Inter University Accelerator Centre, New Delhi (India)

    2017-06-15

    Present study investigates the electronic excitation-induced modifications in the structural, optical, and magnetic properties of Ni-doped HoFeO{sub 3} thin films grown by pulsed laser deposition on LaAlO{sub 3} substrates. Electronic excitations were induced by 200 MeV Ag{sup 12+} ion beam. These thin films were then characterized using X-ray diffraction (XRD), atomic force microscopy (AFM), UV-Vis spectroscopy, and magnetic measurements. X-ray diffraction analysis confirms that the crystallite growth occurs in the preferred (111) orientation with orthorhombic structure. The XRD results also show that the crystallite size decreases with ion irradiation. AFM results after irradiation show significant changes in the surface roughness and morphology of these films. The optical parameters measured from absorption measurements reveal reduction in the band gap with Ni doping and enhancement of band gap after irradiation. The magnetization vs field measurement at 75 K shows enhancement in saturation magnetization after irradiation for HoFe{sub 1-x}Ni{sub x}O{sub 3} (x = 0.1 and 0.3) films compared to HoFeO{sub 3} film. Present study shows electronic excitation induces significant changes in the physical properties of these films. (orig.)

  11. Structural, electronic and magnetic properties of Co{sub n}Pt{sub M−n}, for M=13, 19, and 55, from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Montejano-Carrizales, J.M. [Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí (Mexico); Aguilera-Granja, F., E-mail: faustino@ifisica.uaslp.mx [Instituto de Física “Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí (Mexico); DIPC Donostia International Physic Center, E-20018 San Sebastián (Spain); Goyhenex, C. [IPCMS Institut de Physique et Chimie des Matériaux de Strasbourg-UMR7504 CNRS-UDS, 23, rue du Loess, BP 43, 67034 Strasbourg Cedex 2 (France); Pierron-Bohnes, V., E-mail: vero@unistra.fr [IPCMS Institut de Physique et Chimie des Matériaux de Strasbourg-UMR7504 CNRS-UDS, 23, rue du Loess, BP 43, 67034 Strasbourg Cedex 2 (France); Morán-López, J.L. [Facultad de Ciencias, Laboratorio Interdisciplinario, Departamento de Física, Universidad Nacional Autónoma de México, México, D.F. Mexico (Mexico)

    2014-04-15

    The geometrical structure, chemical ordering, electronic and magnetic properties of Co{sub n}Pt{sub M−n}, for M=13, 19, and 55, are investigated, within the framework of the density functional theory as implemented in the SIESTA code. For the exchange and correlation potential, we used the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). We considered the hexagonal, the cubo-octahedral (CO), the centered pentagonal prism (CPP), and the icosahedral (ICO) geometries. We found that the CO, ICO, and CPP structures have similar energies and the lowest energy configuration changes as a function of the Co concentration and cluster size. In most of the cases, around the equiatomic concentration, the Co and Pt atoms form chemically ordered structures, but most often not the L1{sub 0} structure stable in bulk. We observed that the Pt atoms are segregated to the surface in all the concentration range. A detailed analysis of the dependence of the magnetic moment of the components, and their average, as a function of structure and of chemical composition is reported. A strong polarization of the Pt atoms by the nearest neighbor Co atoms is observed. - Highlights: • Homotops of CoPt binary clusters with 13, 19 and 55 atoms are relaxed using SIESTA. • Atomic order and segregation in bimetallic CoPt nanoclusters are analyzed. • Structure and magnetism are very sensitive to size, composition and local order. • Interplay between magnetism and spatial order in bimetallic nanoclusters is studied.

  12. First-principles calculation study of electronic structures and magnetic properties of Mn-doped perovskite crystals for solar cell applications

    Science.gov (United States)

    Suzuki, Atsushi; Oku, Takeo

    2018-02-01

    The electronic structures and magnetic properties of manganese (Mn)-doped formamidinium lead halide perovskite compounds (FAPbI3, where FA = NH2CHNH2 +) were investigated for solar cell application. The effects of Mn doping into FAPbI3 crystals on electronic structures, chemical shifts in nuclear magnetic resonance, and optical absorption spectra were studied by first-principles calculation on the basis of the density functional theory. The electron density distribution of the 6p orbital was delocalized on an iodine atom at the highest occupied molecular orbital, and that of the 3d orbital was localized on a Mn atom at the lowest unoccupied molecular orbital. The absorption properties in the near-infrared region originated from the first excitation process of ligand-metal charge transfer (LMCT). The chemical shifts of I-NMR and the g-tensor of Mn ions were associated with nuclear quadrupole interactions based on an electron field gradient and asymmetry parameters. The combination of LMCT with magnetic interactions is important for developing photovoltaic solar cells with a broad-band optical absorption spectrum in the near-infrared region.

  13. Study of structural, electronic and magnetic properties of CoFeIn and Co{sub 2}FeIn Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    El Amine Monir, M. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Abu-Jafar, M.S., E-mail: mabujafar@najah.edu [Dipartimento di Fisica Universita di Roma ' La Sapienza' , Roma (Italy); Department of Physics, An-Najah N. University, Nablus, Palestine (Country Unknown); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); and others

    2015-11-15

    The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co{sub 2}FeIn alloys have been investigated by using the state of the art full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential was treated with the generalized gradient approximation (PBE-GGA) for the calculation of the structural properties, whereas the PBE-GGA+U approximation (where U is the Hubbard Coulomb energy term) is applied for the computation of the electronic and magnetic properties in order to treat the “d” electrons. The structural properties have been calculated in the paramagnetic and ferromagnetic phases where we have found that both the CoFeIn and Co{sub 2}FeIn alloys have a stable ferromagnetic phase. The obtained results of the spin-polarized band structure and the density of states show that the CoFeIn alloy is a metal and the Co{sub 2}FeIn alloy has a complete half-metallic nature. Through the obtained values of the total spin magnetic moment, we conclude that in general, the Co{sub 2}FeIn alloy is half-metallic ferromagnet material whereas the CoFeIn alloy has a metallic nature. - Highlights: • Based on DFT calculations, CoFeIn and Co2FeIn Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • Electronic properties reveal the metallic (half-metallic) nature for CoFeIn (Co2FeIn)

  14. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Energy Technology Data Exchange (ETDEWEB)

    Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

    2015-01-15

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

  15. Dependency of magnetic microwave absorption on surface architecture of Co20Ni80 hierarchical structures studied by electron holography.

    Science.gov (United States)

    Liu, Qinghe; Xu, Xianhui; Xia, Weixing; Che, Renchao; Chen, Chen; Cao, Qi; He, Jingang

    2015-02-07

    To design and fabricate rational surface architecture of individual particles is one of the key factors that affect their magnetic properties and microwave absorption capability, which is still a great challenge. Herein, a series of Co20Ni80 hierarchical structures with different surface morphologies, including flower-, urchin-, ball-, and chain-like morphologies, were obtained using structure-directing templates via a facile one-step solvothermal treatment. The microwave reflection loss (RL) of urchin-like Co20Ni80 hierarchical structures reaches as high as -33.5 dB at 3 GHz, with almost twice the RL intensity of the ball- and chain-like structures, and the absorption bandwidth (structures might become an effective path to achieve high-performance microwave absorption for electromagnetic shielding and stealth camouflage applications.

  16. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

    KAUST Repository

    Wang, Hao

    2011-03-01

    We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.

  17. A systematic study on the effect of electron beam irradiation on structural, electrical, thermo-electric power and magnetic property of LaCoO3

    Science.gov (United States)

    Benedict, Christopher J.; Rao, Ashok; Sanjeev, Ganesh; Okram, G. S.; Babu, P. D.

    2016-01-01

    In this communication, the effect of electron beam irradiation on the structural, electrical, thermo-electric power and magnetic properties of LaCoO3 cobaltites have been investigated. Rietveld refinement of XRD data reveals that all samples are single phased with rhombohedral structure. Increase in electrical resistivity data is observed with increase in dosage of electron beam irradiation. Analysis of the measured electrical resistivity data indicates that the small polaron hopping model is operative in the high temperature regime for all samples. The Seebeck coefficient (S) of the pristine and the irradiated samples exhibits a crossover from positive to negative values, and a colossal value of Seebeck coefficient (32.65 mV/K) is obtained for pristine sample, however, the value of S decreases with increase in dosage of irradiation. The analysis of Seebeck coefficient data confirms that the small polaron hopping model is operative in the high temperature region. The magnetization results give clear evidence of increase in effective magnetic moment due to increase in dosage of electron beam irradiation.

  18. First-principles studies of BN sheets with absorbed transition metal single atoms or dimers: stabilities, electronic structures, and magnetic properties.

    Science.gov (United States)

    Ma, Dongwei; Lu, Zhansheng; Ju, Weiwei; Tang, Yanan

    2012-04-11

    BN sheets with absorbed transition metal (TM) single atoms, including Fe, Co, and Ni, and their dimers have been investigated by using a first-principles method within the generalized gradient approximation. All of the TM atoms studied are found to be chemically adsorbed on BN sheets. Upon adsorption, the binding energies of the Fe and Co single atoms are modest and almost independent of the adsorption sites, indicating the high mobility of the adatoms and isolated particles to be easily formed on the surface. However, Ni atoms are found to bind tightly to BN sheets and may adopt a layer-by-layer growth mode. The Fe, Co, and Ni dimers tend to lie (nearly) perpendicular to the BN plane. Due to the wide band gap of the pure BN sheet, the electronic structures of the BN sheets with TM adatoms are determined primarily by the distribution of TM electronic states around the Fermi level. Very interesting spin gapless semiconductors or half-metals can be obtained in the studied systems. The magnetism of the TM atoms is preserved well on the BN sheet, very close to that of the corresponding free atoms and often weakly dependent on the adsorption sites. The present results indicate that BN sheets with adsorbed TM atoms have potential applications in fields such as spintronics and magnetic data storage due to the special spin-polarized electronic structures and magnetic properties they possess.

  19. Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benkabou, M. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, H. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Département de Physique, Faculté des Sciences, Université Hassiba Benbouali, Chlef 02000 (Algeria); Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); and others

    2015-10-25

    First-principle calculations are performed to predict the electronic structure and elastic and magnetic properties of CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys. The calculations employ the full-potential linearized augmented plane wave. The exchange-correlations are treated within the generalized gradient approximation of Perdew–Burke and Ernzerhof (GGA-PBE). The electronic structure calculations show that these compounds exhibit a gap in the minority states band and are clearly half-metallic ferromagnets, with the exception of the CoRhMnAl and CoRhMnGa, which are simple ferromagnets that are nearly half metallic in nature. The CoRhMnGe and CoRhMnSi compounds and their magnetic moments are in reasonable agreement with the Slater-Pauling rule, which indicates the half metallicity and high spin polarization for these compounds. At the pressure transitions, these compounds undergo a structural phase transition from the Y-type I → Y-type II phase. We have determined the elastic constants C{sub 11}, C{sub 12} and C{sub 44} and their pressure dependence, which have not previously been established experimentally or theoretically. - Highlights: • Based on DFT calculations, CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • The mechanical properties were investigated.

  20. Electron heating and acceleration during magnetic reconnection

    Science.gov (United States)

    Dahlin, Joel

    2017-10-01

    Magnetic reconnection is thought to be an important driver of energetic particles in a variety of astrophysical phenomena such as solar flares and magnetospheric storms. However, the observed fraction of energy imparted to a nonthermal component can vary widely in different regimes. We use kinetic particle-in-cell (PIC) simulations to demonstrate the important role of the non-reversing (guide) field in controlling the efficiency of electron acceleration in collisionless reconnection. In reconnection where the guide field is smaller than the reconnecting component, the dominant electron accelerator is a Fermi-type mechanism that preferentially energizes the most energetic particles. In strong guide field reconnection, the field-line contraction that drives the Fermi mechanism becomes weak. Instead, parallel electric fields are primarily responsible for driving electron heating but are ineffective in driving the energetic component of the spectrum. Three-dimensional simulations reveal that the stochastic magnetic field that develops during 3D guide field reconnection plays a vital role in particle acceleration and transport. The reconnection outflows that drive Fermi acceleration also expel accelerating particles from energization regions. In 2D reconnection, electrons are trapped in island cores and acceleration ceases, whereas in 3D the stochastic magnetic field enables energetic electrons to leak out of islands and freely sample regions of energy release. A finite guide field is required to break initial 2D symmetry and facilitate escape from island structures. We show that reconnection with a guide field comparable to the reconnecting field generates the greatest number of energetic electrons, a regime where both (a) the Fermi mechanism is an efficient driver and (b) energetic electrons may freely access acceleration sites. These results have important implications for electron acceleration in solar flares and reconnection-driven dissipation in turbulence.

  1. Theoretical investigation of the structural, electronic, magnetic and spectral properties of CumXn (X = Se, Te; m + n = 5) clusters

    Science.gov (United States)

    Guo, Jia-Xing; Wu, Shao-Yi; Peng, Li; Wu, Li-Na; Chen, Xiao-Hong

    2017-11-01

    Based on the density functional theory (DFT), the geometric structures, relative stability as well as electronic, magnetic and spectral properties of CumXn (X = Se, Te; m + n = 5) clusters are systematically investigated with Gaussian 09. The ground state structures of CumXn clusters are found to be largely similar for X = Se and Te with minor differences. Characterized by energy gap, the stability of the CumXn clusters increases with increasing the number of Cu-X bonds and reaches the maximum for Cu2Se3 or Cu3Te2 (with the ratio m/n closest to unity). The electronic properties of CumXn clusters are related to the geometrical structures and the value of m. Particularly, Cu3Te2 cluster is found to exhibit superalkali nature with very low vertical electron affinity of 0.94 eV. The magnitudes of local magnetic moments are more than 99.99% and less than 0.01% for X and Cu atoms, respectively. The equivalent Cu or X atoms with respect to the symmetrical axis of the CumXn clusters demonstrate the same local magnetic moments due to the symmetry of the electron angular momentum related to the symmetrical axis. The IR and Raman spectra of CumXn clusters exhibit similarity for X = Se and Te. The intense UV absorption peaks at 200-250 nm for Cu4X and Cu3×2 clusters may reveal that they can act as potential UV absorption materials.

  2. The effect of defects on the electronic structure and magnetic map of the Fe2CrSi Heusler alloy: ab-initio calculations

    Science.gov (United States)

    Hamad, B. A.

    2011-03-01

    Density functional theory (DFT) calculations are performed using the full-potential linearized augmented plane wave (FP-LAPW) and generalized gradient approximation (GGA) to study the electronic and magnetic properties of perfect and defected Fe2CrSi Heusler alloy. The perfect structure was found to be a half-metallic ferromagnet with a total magnetic moment of 2 μ B and a band gap 0.6 eV. The Fermi level is found to be in the middle of this gap, which is promising for fabricating tunneling magnetoresistance (TMR) devices. Among the studied defected structures FeSi and CrSi antisite defects as well as Fe-Si and Cr-Si defects destroyed the half metallicity. However the remaining antisite, swap and vacancy defects retained the half metallicity with band gaps lower than the perfect case.

  3. Effect of standard deviation, strength of magnetic field and electron density on the photonic band gap of an extrinsic disorder plasma photonic structure

    Science.gov (United States)

    Nayak, Chittaranjan; Aghajamali, Alireza; Scotognella, Francesco; Saha, Ardhendu

    2017-10-01

    Transmission properties of electromagnetic waves within microwave region of the one-dimensional random extrinsic plasma photonic crystals were computed using the transfer matrix method. The layers thicknesses of the extrinsic random photonic structure follow a Gaussian distribution. Compared with the periodic extrinsic photonic crystal, wider photonic band gaps (PBGs) were found in case of random extrinsic plasma photonic crystals with few resonant peaks. The PBGs are much wider while the randomness was increased and the number and the strength of resonant peaks were enhanced. The above observations were confirmed through analysis of histogram of normalized average transmissions for four different values of standard deviation with one thousand random samples for each group. The normalized average transmission was controlled by changing the strength of external magnetic field and the electron density of magnetized cold plasma. These features of disordered extrinsic plasma photonic structures would have potential applications such as omnidirectional reflectors and random multichannel filters with lower and higher rate of disorder.

  4. Electronic structure, magnetic properties and electrical resistivity of the Fe(2)V(1-x)Ti(x)Al Heusler alloys: experiment and calculation.

    Science.gov (United States)

    Slebarski, A; Goraus, J; Deniszczyk, J; Skoczeń, L

    2006-11-22

    The aim of this work is to investigate electronic structure, magnetic properties and electrical resistivity of Fe(2)V(1-x)Ti(x)Al Heusler alloys. Numerical calculations give a pseudogap at the Fermi level for the majority-spin band of Fe(2)TiAl and a magnetic moment larger than 0.9 μ(B), whereas the ground state of Fe(2)VAl is calculated as a nonmagnetic semimetal with a very low total density of states at the Fermi level. In our calculations the remaining alloys of the Fe(2)V(1-x)Ti(x)Al series are nonmagnetic for xmagnetic for 0.1magnetic moment μ of the series of Fe(2)V(1-x)Ti(x)Al compounds scales with the number of valence electrons and fits well to the Slater-Pauling curve. We also present a study of the electronic transport properties and magnetic susceptibility. The resistivities ρ(T) of Fe(2)VAl and Fe(2)V(0.9)Ti(0.1)Al are large and exhibit a negative temperature coefficient dρ/dT of the resistivity between 2 and 300 K. Below 20 K, ρ(T) also shows an activated character. The magnetic susceptibility of Fe(2)VAl and Fe(2)V(0.9)Ti(0.1)Al shows a maximum at ∼2 K which could reflect either the disorder effect or the hybridization gap, characteristic of Kondo insulators.

  5. Theoretical perspective on structural, electronic and magnetic properties of 3d metal tetraoxide clusters embedded into single and di-vacancy graphene

    Energy Technology Data Exchange (ETDEWEB)

    Rafique, Muhammad [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir' s, Sindh (Pakistan); Shuai, Yong, E-mail: shuaiyong@hit.edu.cn [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China); Tan, He-Ping; Muhammad, Hassan [School of Energy Science and Engineering, Harbin Institute of Technology, 92 West Dazhi Street, Harbin 150001 (China)

    2017-06-30

    Highlights: • First-principles calculations are performed for TMO{sub 4} cluster-doped SV and DV monolayer graphene structures. • Ferromagnetism coupling behavior between TM atoms and neighboring C and O atoms was observed for all structural models. • The direction of charge transfer is always from graphene layer to TMO{sub 4} clusters. • CrO{sub 4} and MnO{sub 4} doped SV graphene systems display dilute magnetic semiconductor (DMS) behavior in their spin down channel. • CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} doped DV graphene systems exhibit DMS behavior in their spin up channel. - Abstract: Structural, electronic and magnetic properties of 3d transition metal tetraoxide TMO{sub 4} superhalogen clusters doped single vacancy (SV) and divacancy (DV) monolayer graphene have been studied using first-principles calculations. We found that in both cases of TMO{sub 4} cluster substitution, all the impurity atoms are tightly bonded with graphene, having significant formation energy and large charge transfer occurs from graphene to TMO{sub 4} clusters. CrO{sub 4} and MnO{sub 4} substituted SV graphene structures exhibit dilute magnetic semiconductor behavior in their spin down channel with 2.15 μ{sub B} and 3.51 μ{sub B} magnetic moment, respectively. However, CoO{sub 4}, FeO{sub 4}, TiO{sub 4} and NiO{sub 4} substitution into SV graphene, leads to Fermi level shifting to conduction band, thereby causing the Dirac cone to move into valence band and a band gap appears at high symmetric K-point. Interestingly, CoO{sub 4}, CrO{sub 4}, FeO{sub 4} and MnO{sub 4} substituted DV graphene structures exhibit dilute magnetic semiconductor behavior in their spin up channel with 1.74 μ{sub B}, 3.27 μ{sub B}, 3.09 μ{sub B} and 1.99 μ{sub B} magnetic moment, respectively. Detailed analysis of density of states (DOS) plots show that d orbitals of 3d TM atoms should be responsible for inducing magnetic moments in graphene. We believe that our results are

  6. TOPICAL REVIEW: Electron holography of magnetic materials

    Science.gov (United States)

    Shindo, Daisuke; Murakami, Yasukazu

    2008-09-01

    Electron holography, which visualizes magnetic and/or electric fields in materials on the nanometre scale, is a powerful tool for the study of fundamental issues in physics as well as the characterization of advanced materials. This paper presents an overview of recent electron holography studies on advanced magnetic materials, which include hard magnetic materials (both nucleation-type and pinning-type magnets), soft magnetic materials (both classical alloys and recently developed nanostructured materials), magnetic recording materials (Co-CoO tape and other related topics) and magnetic functional materials (ferromagnetic shape memory alloys and colossal magnetoresistive manganites).

  7. Comprehensive studies of structural, electronic and magnetic properties of Zn{sub 0.95}Co{sub 0.05}O nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Radisavljević, Ivana, E-mail: iva@vin.bg.ac.rs [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Novaković, Nikola; Matović, Branko [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Paunović, Novica [University of Belgrade—Institute of Physics, Pregrevica 118, 11000 Belgrade (Serbia); Medić, Mirjana [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Bundaleski, Nenad [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Universidade Nova de Lisboa—Faculdade de Ciências e Tecnologia, Quinta da Torre 2829-516 Caparica (Portugal); Andrić, Velibor [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Teodoro, Orlando M.N.D. [Universidade Nova de Lisboa—Faculdade de Ciências e Tecnologia, Quinta da Torre 2829-516 Caparica (Portugal)

    2016-02-15

    Highlights: • Zn{sub 0.95}Co{sub 0.05}O nanopowders are characterized by high structural order. • Co atoms show no tendency for Co–Co clustering and Co–Ov complexes formation. • Co–O–Co clustering along the c-axis has not lead to ferromagnetic order. • XMCD provides no evidence of magnetic polarization of O 2p and Co 3d states. - Abstract: X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn{sub 0.95}Co{sub 0.05}O nanopowders. The substitutional Co{sup 2+} ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra.

  8. Electronic structure, magnetic properties and order-disorder phenomena in Co{sub 2}Mn{sub 1-x}Fe{sub x}Al

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Verena; Fecher, Gerhard H; Balke, Benjamin; Ksenofontov, Vadim; Felser, Claudia, E-mail: fecher@uni-mainz.d [Institut fuer Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universitaet, D-55099 Mainz (Germany)

    2009-04-21

    The substitutional series of Heusler compounds Co{sub 2}Mn{sub 1-x}Fe{sub x}Al was investigated by experimental and theoretical methods. In the experiments a B2 type structure was found for the complete series by means of powder x-ray diffraction. The magnetic moment increases with the Fe content from about 4{mu}{sub B} in Co{sub 2}MnAl to above 5{mu}{sub B} in Co{sub 2}FeAl. All samples exhibit a soft magnetic character. The Curie temperature is above 700 K and governed by structural changes. The magneto-structural properties, as determined by Moessbauer spectroscopy, show that a statistical distribution of the hyperfine fields appears rather than a single value. The observed isomer shifts point to a transfer of charge between Mn and Fe atoms depending on the Fe content. The experimental findings are well supported by ab initio calculations of the electronic and magnetic structure for disordered systems.

  9. Transport properties of magnetic tunnel junctions with Co2MnSi electrode: influence of temperature-dependent interface magnetization and electronic band structure

    Energy Technology Data Exchange (ETDEWEB)

    Schmalhorst, Jan; Thomas, Andy; Schebaum, Oliver; Ebke, Daniel; Sacher, Marc; Huetten, Andreas; Reiss, Guenter [Thin Films and Nano Structures, Department of Physics, Bielefeld University (Germany); Turchanin, Andrej; Goelzhaeuser, Armin [Department of Physics, Bielefeld University (Germany); Arenholz, Elke [Lawrence Berkeley National Laboratory, Berkeley, CA (United States)

    2007-07-01

    The investigation of the temperature-dependent magnetic and chemical properties of the Co{sub 2}MnSi/Al-O interface in Co{sub 2}MnSi/Al-O/Co-Fe MTJs showed, that with increasing degree of disorder, interfacial magnetic moments are reduced and their temperature dependences are more pronounced. Magnon excitation is stronger at the Co{sub 2}MnSi/Al-O interface compared with Co-Fe-B based tunnel junctions and bulk Co{sub 2}MnSi. We suggest, that mainly this contributes to the larger bias voltage and temperature dependence of the TMR in the Co{sub 2}MnSi based junctions by means of enhanced magnon-assisted tunneling. Furthermore, several fingerprints of the ideal Co2MnSi bandstructure of atomically ordered Co{sub 2}MnSi films are revealed by the XAS-, XMCD- and XPS-investigations in accordance with SPR-KKR calculations. Finally, we suggest that the observed inversion of the TMR effect occuring when electrons are tunneling from the Co-Fe into the atomically ordered Co{sub 2}MnSi electrode is the most striking bandstructure effect.

  10. Electronic structure and magnetism of YCo sub 5 , YNi sub 5 and YCo sub 3 Ni sub 2

    CERN Document Server

    Kitagawa, I; Yamada, H; Aoki, M

    1997-01-01

    Dependences of the magnetic moment on the lattice constant for binary and pseudo-binary compounds YCo sub 5 , YNi sub 5 and Y(Co sub 0 sub . sub 6 Ni sub 0 sub . sub 4) sub 5 with a hexagonal CaCu sub 5 -type structure are studied by an ab initio calculation on a self-consistent linear muffin-tin orbital method within the atomic sphere approximation. It is found that Co moments in YCo sub 5 decrease abruptly at a critical lattice constant smaller than the observed one. On the other hand, Ni moments in YNi sub 5 are shown to appear at a lattice constant a little larger than the observed one. Similar calculations are carried out for the ordered compound YCo sub 3 Ni sub 2 , where Co and Ni atoms occupy the 3g and 2c sites, respectively. It is shown that Co and Ni atoms in this compound lose their moments at a lattice constant slightly smaller than the observed one. It is also found that the Co atom on the 3g site in YCo sub 5 and YCo sub 3 Ni sub 2 has two magnetic states, a high-moment state and a low-moment o...

  11. Electronic structure and x-ray magnetic circular dichroism in A2CrB'O6 (A = Ca, Sr; B' = W, Re, and Os) oxides

    Science.gov (United States)

    Antonov, V. N.; Bekenov, L. V.

    2017-05-01

    A systematic electronic structure study of A2CrB'O6 (A = Ca, Sr; B' = W, Re, and Os) has been performed by employing the local spin-density approximation (LSDA) as well as the GGA and LSDA + U methods using the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. We investigated the effects of the subtle interplay among the spin-orbit coupling, electron correlations, and lattice distortion on the electronic structure of the double perovskites. First principles calculations predict that Sr2CrOsO6 is (before considering spin-orbit coupling) actually a ferrimagnetic semimetal with precisely compensating spin moments, or spin-asymmetric compensated semimetallic ferrimagnet in which the electrons and holes are each fully polarized and have opposite spin directions, in spite of a zero net moment and hence no macroscopic magnetic field. Spin-orbit coupling degrades this by giving a nonzero total moment, but the band structure is little changed. Therefore, the observed saturation moment of ferrimagnetic Sr2CrOsO6 is entirely due to spin-orbit coupling. The x-ray absorption spectra and x-ray magnetic circular dichroism at the W, Re, Os, and Cr L2,3, and Cr and O K edges were investigated theoretically from first principles. A qualitative explanation of the XMCD spectra shape is provided by the analysis of the corresponding selection rules, orbital character and occupation numbers of individual orbitals. The calculated results are in good agreement with experimental data. The complex fine structure of the Cr L2,3 XAS in Sr2CrWO6 and Sr2CrReO6 was found to be not compatible with a pure Cr3+ valency state. The interpretation demands mixed valent states. We found that possible oxygen vacancies lead to a mixed valency at the Cr site, double peak structure at the Cr L2,3 edges and reduce the saturation magnetization in Sr2CrWO6 and Sr2CrReO6.

  12. First-principles investigation of Ge doping effects on the structural, electronic and magnetic properties in antiperovskite Mn(3)CuN.

    Science.gov (United States)

    Hua, L; Wang, L; Chen, L F

    2010-05-26

    We have investigated the structural, electronic, and magnetic properties of Mn(3)Cu(1 - x)Ge(x)N (x = 0, 0.125, 0.25) using first-principles density-functional theory within the generalized gradient approximation (GGA) + U schemes. The crystal structure of the compounds is a tetragonal crystal for x = 0 while it is a cubic crystal for x = 0.125, 0.25. The unit cell volume increases as the Ge doping increases. Our GGA + U calculations give a metallic ground state from x = 0 to 0.25 in agreement with experiments. The magnetic structure for x = 0 is found to be the ferromagnetic state while for x = 0.125, 0.25 it is the Γ(5g)-type antiferromagnetic state. From the density of states (DOS), the coupling between Ge 4p and Mn 3d is the main reason for magnetic transition in Mn(3)Cu(1 - x)Ge(x)N.

  13. First-principles investigation of Ge doping effects on the structural, electronic and magnetic properties in antiperovskite Mn{sub 3}CuN

    Energy Technology Data Exchange (ETDEWEB)

    Hua, L; Wang, L; Chen, L F, E-mail: pjsd@163.co [Department of Physics, Nanjing Normal University, Nanjing 210097 (China)

    2010-05-26

    We have investigated the structural, electronic, and magnetic properties of Mn{sub 3}Cu{sub 1-x}Ge{sub x}N (x = 0, 0.125, 0.25) using first-principles density-functional theory within the generalized gradient approximation (GGA) + U schemes. The crystal structure of the compounds is a tetragonal crystal for x = 0 while it is a cubic crystal for x = 0.125, 0.25. The unit cell volume increases as the Ge doping increases. Our GGA + U calculations give a metallic ground state from x = 0 to 0.25 in agreement with experiments. The magnetic structure for x = 0 is found to be the ferromagnetic state while for x = 0.125, 0.25 it is the {Gamma}{sup 5g}-type antiferromagnetic state. From the density of states (DOS), the coupling between Ge 4p and Mn 3d is the main reason for magnetic transition in Mn{sub 3}Cu{sub 1-x}Ge{sub x}N.

  14. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  15. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    2015-05-29

    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  16. Electron Structure of Francium

    Science.gov (United States)

    Koufos, Alexander

    2012-02-01

    This talk presents the first calculations of the electronic structure of francium for the bcc, fcc and hcp structures, using the Augmented Plane Wave (APW) method in its muffin-tin and linearized general potential forms. Both the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA), were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure slightly below that of the fcc and bcc structure, respectively. This is in agreement with similar results for the other alkali metals using the same methodology. The equilibrium lattice constant, bulk modulus and superconductivity parameters were calculated. We found that under pressures, in the range of 1-5 GPa, Fr could be a superconductor at a critical temperature of about 4K.

  17. First principles study of structural, electronic and magnetic properties of Mg{sub 1-x}Mn{sub x}Te alloys

    Energy Technology Data Exchange (ETDEWEB)

    Noor, N.A.; Ali, S.; Tahir, W. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore (Pakistan); Shaukat, A. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Reshak, A.H., E-mail: maalidph@yahoo.co.uk [Institute of Physical Biology, South Bohemia University, Nove Hrady 37333 (Czech Republic); School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis (Malaysia)

    2011-08-11

    Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg{sub 1-x}Mn{sub x}Te for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal the occurrence of ferromagnetism in these compounds in which the transition-metal atom is ordered in a periodical way thereby interacting directly with the host atoms. Results extracted from electronic band structure and density of states (DOS) of these alloys show the existence of direct energy band gap for both majority- and minority-spin cases, while the total energy calculations confirm the stability of ferromagnetic state as compared to anti-ferromagnetic state. The total magnetic moment for Mg{sub 1-x}Mn{sub x}Te for each composition is found to be approximately 5 {mu}{sub B}, which indicates that the addition of Mn content does not affect the hole carrier concentration of the perfect MgTe compound. Moreover, the s-d exchange constant (N{sub 0}{alpha}) and p-d exchange constant (N{sub 0}{beta}) are also calculated which are in accordance with a typical magneto-optical experiment. The estimated spin-exchange splitting energies originated by Mn 3d states energies, i.e. {Delta}{sub X}(s-d) and {Delta}{sub X}(p-d), show that the effective potential for minority-spin is more attractive than that of the majority-spin. Also, the p-d hybridization is found to cause the reduction of local magnetic moment of Mn and produce small local magnetic moments on the nonmagnetic Mg and Te sites.

  18. ANÁLISE TEÓRICA SOBRE A INFLUÊNCIA DA ESTRUTURA ELETRÔNICA NAS PROPRIEDADES MAGNÉTICAS DOS ELEMENTOS TERRAS-RARAS/THEORETICAL ANALYSIS OF THE INFLUENCE OF ELECTRONIC STRUCTURE ON MAGNETIC PROPERTIES OF RARE-EARTH ELEMENTS

    National Research Council Canada - National Science Library

    F H S Sales; F S H T Pinheiro

    2013-01-01

    ...) from the electronic structure of these elements. The unpaired electrons in the 4f orbitals give rise magnetism of the TR, so that they present high values of magnetic moment, compared to other chemicals...

  19. Self-assembly of tetracyanonaphtho-quinodimethane (TNAP) based metal–organic networks on Pb(1 1 1): Structural, electronic, and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Ahmadi, Gelavizh; Franke, Katharina J., E-mail: franke@physik.fu-berlin.de

    2016-06-15

    Highlights: • Self-assembled metal–organic networks of tetracyanonaphtho-quinodimethane (TNAP) on Pb(1 1 1) are investigated. • Pb atoms from surface are incorporated in porous networks. • NaCl islands are dissolved in favor of ionically bonded Na-TNAP metal–organic network. • Co-deposition of Fe leads to irregular Fe-TNAP structures. • Some Fe centers exhibit Shiba states as a fingerprint of magnetic interaction with the superconductor. - Abstract: We use scanning tunneling microscopy and spectroscopy to investigate structural and electronic properties of tetracyanonaphtho-quinodimethane (TNAP) based metal–organic networks on a superconducting Pb(1 1 1) surface. At low temperatures, the TNAP molecules form densely packed islands. When deposited at room temperature, Pb adatoms are incorporated into fourfold bonding nodes with the TNAP molecules leading to long-range ordered porous structures. Co-deposition of NaCl with TNAP yields a Na source for an ionically bonded Na-TNAP structure. Fourfold bonding motifs are also created by Fe atoms with the cyano terminations of TNAP. However, the structures are irregular and do not sustain the formation of long-range ordered networks. Some Fe centers with molecules surrounded in a local C2 symmetry exhibit Shiba states as a fingerprint of a magnetic interaction with the superconducting surface.

  20. Structural, electronic, magnetic and chemical properties of B-, C- and N-doped MgO(001) surfaces.

    Science.gov (United States)

    Pašti, Igor A; Skorodumova, Natalia V

    2016-01-07

    Doping of simple oxide materials can give rise to new exciting physical and chemical properties and open new perspectives for a variety of possible applications. Here we use density functional theory calculations to investigate the B-, C- and N-doped MgO(001) surfaces. We have found that the investigated dopants induce magnetization of the system amounting to 3, 2 and 1 μB for B, C and N, respectively. The dopants are found to be in the X(2-) state and tend to segregate to the surface. These impurity sites also present the centers of altered chemical reactivity. We probe the chemisorption properties of the doped MgO(001) surfaces with the CO molecule and atomic O. The adsorption of CO is much stronger on B- and C-doped MgO(001) compared to pure MgO(001) as the impurity sites serve as potent electron donors. The situation is similar to the case of atomic oxygen, for which we find the adsorption energy of -8.78 eV on B-doped MgO(001). The surface reactivity changes locally around the dopant atom, which is mainly restricted to its first coordination shell. The presented results suggest doped MgO as a versatile multifunctional material with possible use as an adsorbent or a catalyst.

  1. DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures

    Science.gov (United States)

    Kuzubov, A. A.; Kovaleva, E. A.; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Fedorov, A. S.

    2017-10-01

    Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 μB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.

  2. Comment on “Structural, elastic, electronic, magnetic and optical properties of RbSrX (C, SI, Ge) half-Heusler compounds”

    Energy Technology Data Exchange (ETDEWEB)

    Jalilian, Jaafar, E-mail: jaafarjalilian@gmail.com [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Motiepour, Pouria [Electrical Engineering Department, Technical and Vocational University, Kermanshs (Iran, Islamic Republic of)

    2015-12-15

    In a recent article by Ahmad et al. (2015) [1] structural, elastic, electronic, magnetic and optical properties of RbSrX (C, Si, Ge) half-Heusler compounds have been studied by the first principles calculations. After studying this article, we found that there are some physical and computational mistakes in electronic and optical properties sections. In investigating optical properties, they did not consider intraband transitions contribution in complex dielectric function term, while this term has significant effect on optical spectra for half-metallic materials. - Highlights: • The spin up channel is more occupied than the spin down channel. • The intraband transition has remarkable effects on optical properties of half-metallic materials. • The intraband transitions increase reflectance in low energy ranges.

  3. The electronic structure and magnetic interactions in the mixed transition-metal oxide La(Co,Ni)O{sub 3} studied by X-ray absorption spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Meng-Jie

    2016-11-11

    Transition-metal oxides have attracted a lot of attention because they exhibit a variety of intriguing physical properties. Among the transition-metal oxides, LaCoO{sub 3} is a very special compound which shows different spin states and spin-state transitions. Further, the physical properties can be controlled by changing temperature, replacement of rare-earth element, electron- or hole-doping, or by applying strain. The ground state of LaCoO{sub 3} is a non-magnetic insulator because the lowest energy configuration is t{sub 2g}{sup 6}e{sub g}{sup 0} (S = 0). However, the partial substitution of Co by Ni in La(Co,Ni)O{sub 3} (LCNO) will induce a ferromagnetic behavior. A number of models have been proposed for explaining the nature of the magnetic behavior in the past decades, but it is still a puzzle. In order to understand the origin of the ferromagnetism in La(Co,Ni)O{sub 3}, I have studied the electronic structure and magnetic interaction in this compound in a very direct way: by using X-ray absorption (XAS) and X-ray magnetic circular dichroism (XMCD) along with multiplet simulations. Samples were synthesized by the sol-gel method and structurally and magnetically characterized by XRD and SQUID. XAS clearly indicates a mixed-valence state for both Co and Ni, with both valences increasing monotonously with Ni content, x. While the gradual spin-state transition of Co{sup 3+} from low-spin (LS) to high-spin (HS) is preserved for low x it is suppressed in the high Ni-content samples. Regarding the spin configuration of Ni we find it stabilized in a ''mixed'' spin state, unlike the purely LS state of Ni in LaNiO{sub 3}. XMCD identifies the element-specific contributions to the magnetic moment and interactions. In particular, we find that it must be the coexistence of the HS state in both Co{sup 3+} and Ni{sup 3+} that induces t{sub 2g}-based ferromagnetic interaction via a ''double-exchange-like'' mechanism. Other species

  4. Structural stability, electronic and magnetic behaviour of spin-polarized YCoVZ (Z = Si, Ge) and YCoTiZ (Z = Si, Ge) Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Rasool, Muhammad Nasir, E-mail: nasir4iub@gmail.com [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100 (Pakistan); Hussain, Altaf, E-mail: altafiub@yahoo.com [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100 (Pakistan); Javed, Athar [Department of Physics, University of the Punjab, Lahore, 54590 (Pakistan); Khan, Muhammad Azhar; Iqbal, F. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100 (Pakistan)

    2016-11-01

    The structural stability, electronic and magnetic behaviour of YCoVZ (Z = Si, Ge) and YCoTiZ (Z = Si, Ge) Heusler alloys have been studied by first principle approach. Generalized gradient approximation (GGA) based on density functional theory (DFT) has been applied to investigate the properties of quaternary Heusler alloys. The YCoVSi, YCoVGe, YCoTiSi and YCoTiGe Heusler alloys of Type-3 structure are found to be stable in spin-polarized/magnetic phase. The YCoVSi and YCoVGe alloys exhibit nearly spin gapless semiconductor (SGS) behaviour while YCoTiSi and YCoTiGe alloys show half-metallic ferromagnetic (HMF) behaviour. For YCoVSi, YCoVGe, YCoTiSi and YCoTiGe alloys, the calculated energy band gaps in spin down (↓) channel are 0.60, 0.54, 0.68 and 0.44 eV, respectively. The YCoVZ and YCoTiZ alloys are found to have integral value of total magnetic moment (M{sub T}), thus obeying the Slater-Pauling rule, M{sub T} = (N{sub v}–18)μ{sub B}. - Highlights: • Four Heusler alloys i.e. YCoVZ (Z = Si, Ge) and YCoTiZ (Z = Si, Ge) are studied. • Type-3 crystal structure of all four alloys is stable in magnetic phase. • The compressibility (S) follows the order: S{sub YCoVSi} > S{sub YCoTiSi} > S{sub YCoVGe} > S{sub YCoTiGe}. • Half metallic ferromagnetic behaviour is observed in all four alloys. • All four alloys obey the Slater-Pauling rule, M{sub T} = (N{sub v} – 18)μ{sub B}.

  5. Effect of Cu2 + substitution in spin-orbit coupled Sr2Ir1 -xCuxO4 : Structure, magnetism, and electronic properties

    Science.gov (United States)

    Bhatti, Imtiaz Noor; Dhaka, R. S.; Pramanik, A. K.

    2017-10-01

    Sr2Ir O4 is an extensively studied spin-orbit coupling induced insulator with antiferromagnetic ground state. The delicate balance between competing energy scales plays a crucial role for its low-temperature phase and the route of chemical substitution has often been used to tune these different energy scales. Here, we report an evolution of structural, magnetic, and electronic properties in doped Sr2Ir1 -xCuxO4 (x ≤0.2 ). The substitution of Cu2 + (3 d9 ) for Ir4 + (5 d5 ) acts for electron doping, though it tunes the related parameters such as spin-orbit coupling, electron correlation, and Ir charge state. Moreover, both Ir4 + and Cu2 + has single unpaired spin, though it occupies different d orbitals. With Cu substitution, the system retains its original structural symmetry but the structural parameters show systematic changes. X-ray photoemission spectroscopy measurements show that Ir4 + equivalently converts to Ir5 + and a significant enhancement in the density of states has been observed at the Fermi level due to the contribution from the Cu 3 d orbitals, which supports the observed decrease in the resistivity with Cu substitution. While the long-range magnetic ordering is much weakened and the highest-doped sample shows almost paramagneticlike behavior, the overall system remains insulator. Analysis of the resistivity data shows a mode of charge conduction in the whole series follows a two-dimensional variable-range-hopping model, but the range of validity varies with temperature. The whole series of samples exhibits negative magnetoresistance at low temperature, which is considered to be a signature of a weak-localization effect in a spin-orbit coupled system, and its evolution with Cu appears to follow the variation of resistivity with x .

  6. Magnetization analysis of Ba ferrite magnets by electron holography

    Energy Technology Data Exchange (ETDEWEB)

    Aiso, T. [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 1-1 Katahira, 2-Chome, Aobaku, Sendai 980-8577 (Japan); Shindo, D. [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 1-1 Katahira, 2-Chome, Aobaku, Sendai 980-8577 (Japan)]. E-mail: shindo@tagen.tohoku.ac.jp; Sato, T. [NEC TOKIN Techno Service Ltd., 6-7-1 Koriyama, Taihaku-ku, Miyagi 982-8510 (Japan)

    2007-11-15

    The magnetization distributions of anisotropic and isotropic Ba ferrite magnets in demagnetized and remanent states are investigated by electron holography. A polar diagram is used to obtain the quantitative mapping of the magnetization distribution. Through the polar diagrams, it is clarified that the magnetization distribution of Ba ferrite magnets closely depends on their magnetic properties. The dispersions of the magnetization direction of the two specimens in the remanent states correlate well with their remanent flux density. In the anisotropic specimen, the magnetization reversal occurs drastically under an applied field of 360 kA/m, while in the isotropic one, the direction of magnetization changes gradually. The results exhibit a good correspondence between the change in the magnetization distribution and the shape of the demagnetization curves.

  7. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube ...

  8. Magnetic properties and electronic structure of manganese-based blue pigments: a high-frequency and -field EPR study.

    Science.gov (United States)

    Krzystek, J; Telser, Joshua; Li, Jun; Subramanian, M A

    2015-09-21

    A variety of new oxide-based materials based on hexagonal phase of YInO3 have been recently described. In some of these materials, the In(III) ions are substituted by Mn(III), which finds itself in a trigonal-bipyramidal (TBP) coordination environment. While YInO3 is colorless and YMnO3 is black, mixed systems YIn1-xMnxO3 (0.02 EPR) in its high-frequency and -field version (HFEPR), a technique ideally suited for transition metal ions such as Mn(III) that, in contrast to, for example, Mn(II), are difficult to study by EPR at (conventional) low frequency and field. YIn1-xMnxO3 with 0.02 < x < 0.2 exhibited high-quality HFEPR spectra up to room temperature that could be interpreted as arising from isolated S = 2 paramagnets. A simple ligand-field model, based on the structure and optical spectra, explains the spin Hamiltonian parameters provided by HFEPR, which were D = +3.0 cm(-1), E = 0; g⊥ = 1.99, g∥ = 2.0. This study demonstrates the general applicability of a combined spectroscopic and classical theoretical approach to understanding the electronic structure of novel materials containing paramagnetic dopants. Moreover, HFEPR complements optical and other experimental methods as being a sensitive probe of dopant level.

  9. Magnetic focusing in triangular electron billiards

    DEFF Research Database (Denmark)

    Bøggild, Peter; Kristensen, A.; Lindelof, Poul Erik

    1999-01-01

    The classical ballistic magnetotransport in triangular electron billiards fabricated in a high mobility GaAs heterostructure has been studied at 4.2 K. The sample geometry may be viewed as a double-slit structure with a skewed injection angle. We observe a striking cancellation of the magnetic...... is remarkably sensitive to the angular distribution of injected electrons as well as the overall injection angle. [S0163-1829(99)06619-9]....... focusing spectrum compared to the case of a perpendicular injection angle. From numerical and analytical analysis, we confirm that the quenching is a fundamental geometrical effect, and identify two mechanisms responsible for the anomaly. The focusing spectrum of the considered skewed geometry...

  10. Synthesis and property investigations of well-defined polymer/inorganic core-shell nanomaterials with structural, optical, electronic and magnetic properties

    Science.gov (United States)

    Gravano, Stefanie Marie

    Polymer grafted inorganic nano-objects typically consist of an inorganic core with an end-grafted, tailored polymer shell. Herein described is the combination of magnetic, electronic, or optical properties of the inorganic core with the versatile mechanical and chemical properties of the polymer shell. The synthesis, characterization and application of nanomaterials require interdisciplinary work. For example, Fe2O3/Poly(styrene) core-shell structures were synthesized using chemical analysis, characterized using physics and implemented as a magnetic resonance imaging (MRI) agent using biology. There are three structural components to the core-shell particles: the inorganic core, the interface and the polymer shell. The inorganic core can impart properties to the overall structure, such as photoluminescence, magnetism, and mechanical reinforcement, which cannot easily be obtained using just organic materials. The interface where the core and shell meet is another key component in the design of the core-shell nanoparticle. The polymeric shell must be tethered to the core for optimum stability of the structure and to overcome potential incompatibilities between the two phases. The distribution of polymeric initiators as tethers allowed for polymerization from the surface. The research described used "grafting from" methods by living polymerizations. The grafted polymer can add function to the overall hybrid, as chemical functionality in the side chains can assist in particle self-assembly or serve as a scaffold for the attachment of biological molecules. The polymer, itself, can serve as a protective barrier, a matrix for the composite, or a solubility/dispersibility enhancer. The effect of variations in the length of the polymer chains on mechanical and morphological properties was studied. The research described herein will develop the ideas of core-shell structures: (1) in macro-scale synthesis and application of spherical silica particles in poly

  11. Test-electron analysis of the magnetic reconnection topology

    Science.gov (United States)

    Borgogno, D.; Perona, A.; Grasso, D.

    2017-12-01

    Three-dimensional (3D) investigations of the magnetic reconnection field topology in space and laboratory plasmas have identified the abidance of magnetic coherent structures in the stochastic region, which develop during the nonlinear stage of the reconnection process. Further analytical and numerical analyses highlighted the efficacy of some of these structures in limiting the magnetic transport. The question then arises as to what is the possible role played by these patterns in the dynamics of the plasma particles populating the chaotic region. In order to explore this aspect, we provide a detailed description of the nonlinear 3D magnetic field topology in a collisionless magnetic reconnection event with a strong guide field. In parallel, we study the evolution of a population of test electrons in the guiding-center approximation all along the reconnection process. In particular, we focus on the nonlinear spatial redistribution of the initially thermal electrons and show how the electron dynamics in the stochastic region depends on the sign and on the value of their velocities. While the particles with the highest positive speed populate the coherent current structures that survive in the chaotic sea, the presence of the manifolds calculated in the stochastic region defines the confinement area for the electrons with the largest negative velocity. These results stress the link between the magnetic topology and the electron motion and contribute to the overall picture of a non-stationary fluid magnetic reconnection description in a geometry proper to physical systems where the effects of the curvature can be neglected.

  12. A first principle study of phase stability, electronic structure and magnetic properties for Co{sub 2−x}Cr{sub x}MnAl Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Rached, H. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); Abidri, B.; Rabah, M.; Benkhettou, N. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O.Box 2455, Riyadh 11451 (Saudi Arabia)

    2015-04-01

    The structural stabilities, electronic and magnetic properties of Co{sub 2−x}Cr{sub x}MnAl alloys with (x=0,1 and 2) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange correlation functional. The ground state properties including lattice parameter, bulk modulus for the two considered crystal structures Hg{sub 2}CuTi-Type (X-Type) and Cu{sub 2}MnAl-Type (L2{sub 1}-Type) are calculated. The half-metallicity within ferromagnetic ground state starts to appear in CoCrMnAl and Cr2MnAl. In the objective for the proposition of the new HM-FM in the Full-Heusler alloys, our results classified CoCrMnAl as new HM-FM material with high spin polarization. - Highlights: • Based on DFT calculations, Co2-xCrxMnAl Heusler alloys have been investigated. • The magnetic phase stability was determined from the total energy calculations. • The LMTO calculations have classified CoCrMnAl as new HM-FM material with high spin polarization.

  13. Developing a Magnetic Circular Dichroism Apparatus Equipped with Neodymium Magnet for Students to Investigate the Electronic Structures of Transition Metals and Lanthanoids

    Science.gov (United States)

    Yakubu, Abdallah; Suzuki, Takayoshi; Kita, Masakazu

    2017-01-01

    This paper describes the development of a simple magnetic circular dichroism (MCD) apparatus from a wood base and neodymium magnets and its configuration in the Faraday alignment. The applicability and effectiveness of the apparatus for MCD spectra measurements have been examined. The apparatus was used by undergraduate students to conduct MCD…

  14. Developing a Magnetic Circular Dichroism Apparatus Equipped with Neodymium Magnet for Students to Investigate the Electronic Structures of Transition Metals and Lanthanoids

    Science.gov (United States)

    Yakubu, Abdallah; Suzuki, Takayoshi; Kita, Masakazu

    This paper describes the development of a simple magnetic circular dichroism (MCD) apparatus from a wood base and neodymium magnets and its configuration in the Faraday alignment. The applicability and effectiveness of the apparatus for MCD spectra measurements have been examined. The apparatus was used by undergraduate students to conduct MCD…

  15. Electronic structure and magnetic properties of (Cu, N)-codoped 3C-SiC studied by first-principles calculations

    Science.gov (United States)

    Pan, Feng-chun; Chen, Zhi-peng; Lin, Xue-ling; Zheng, Fu; Wang, Xu-ming; Chen, Huan-ming

    2016-09-01

    The electronic structures and magnetic properties of the Cu and N codoped 3C-SiC system have been investigated by the first-principles calculation. The results show that the Cu doped SiC system prefers the anti-ferromagnetic (AFM) state. Compared to the Cu doped system, the ionicities of C-Cu and C-Si in Cu and N codoped SiC are respectively enhanced and weakened. Especially, the Cu and N codoped SiC systems favor the ferromagnetic (FM) coupling. The FM interactions can be explained by virtual hopping. However, higher N concentration will weaken the ferromagnetism. In order to keep the FM interaction, the N concentration should be restricted within 9.3% according to our analysis. Project supported by the Higher School Science Research Outstanding Youth Fund Project of Ningxia, China (Grant No. NGY2015049).

  16. Structures, stability, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters: All-electron density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhi, E-mail: lizhi81723700@163.com [School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051 (China); Zhao, Zhen [School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007 (China)

    2017-02-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe{sub n} clusters. Fe{sub 4}N and Fe{sub 6}N clusters are more stable structures than other considered Fe{sub n}N clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. Fe{sub 2}N, Fe{sub 4}N and Fe{sub 6}N clusters have larger magnetic moments compared to other considered Fe{sub n}N (n = 1–7) clusters. It can be seen that the Fe{sub 5} clusters are easier to adsorb a Fe atom while the Fe{sub 4} clusters are easier to adsorb a N atom. The considered Fe{sub m}N clusters prefer to adsorb a Fe atom and larger Fe{sub m}N clusters are easier to grow. - Highlights: • The structural stability of the Fe{sub 4}N and Fe{sub 6}N clusters is higher. • The chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. • Fe{sub 5} clusters are easier to adsorb a Fe atom while Fe{sub 4} clusters are easier to adsorb a N atom. • Fe{sub n}N clusters prefer to adsorb a Fe atom.

  17. Effect of Gd and Cr substitution on the structural, electronic and magnetic phases of SrRuO3: a case study of doping and chemical phase separation

    Science.gov (United States)

    Dalal, B.; Sarkar, B.; De, S. K.

    2017-12-01

    We explore the crystal structure, electrical resistivity and magnetic behavior of the compositional series (SrRuO3)1-x (GdCrO3) x (where 0 ≤slant x ≤slant 1 ), which resides between orthorhombic ferromagnetic (FM) metal SrRuO3 (TC = 160 K) and orthorhombic antiferromagnetic (AFM) insulator GdCrO3 (TN = 170 K). Crystal structure analysis reveals that complete solid solution exists only up to x = 0.1 , above which chemical phase separation of two/three phases occurs, and persists up to x = 0.7 . X-ray photoelectron spectroscopy measurement also corroborates the existence of Cr5+ for the intermediate composition x = 0.4 , which reinforces the astonishing scheelite-type GdCrO4 formation (at ambient pressure) for 0.2 ≤slant x ≤slant 0.5 compositions. Electrical resistivity measurements affirm the temperature driven metal to insulator (M–I) transition for x = 0.05 and 0.1 samples. Low temperature insulating state in these samples is interpreted by electron–electron interaction of weak disordered systems. Precise analysis of temperature dependent resistivity for x ≥slant 0.2 samples (which have insulating ground state) dictate that the transport phenomenon is mainly associated with Arrhenius-type charge conduction, Mott’s variable range hopping, short-range and long-range Coulomb interaction mediated hopping processes, due to the high degree of randomness. Interruption of magnetic Ru–O–Ru interaction by Ru–O–Cr and Cr–O–Cr interactions lowers the FM transition temperature (T C), and thereby introduces Griffiths phase in phase separated samples. Furthermore, we believe that a sharp rise in magnetization at low temperature for x ≥slant 0.2 samples is due to the formation of AFM GdCrO4 phase. Prominent thermal hysteresis in temperature dependent magnetization curves for x ≥slant 0.8 , and appearance of spin-reorientation transition for x = 1 are the distinct indications for transformation into canted AFM GdCrO3 oxide at higher x. The effective

  18. Optimally segmented magnetic structures

    DEFF Research Database (Denmark)

    Insinga, Andrea Roberto; Bahl, Christian; Bjørk, Rasmus

    We present a semi-analytical algorithm for magnet design problems, which calculates the optimal way to subdivide a given design region into uniformly magnetized segments.The availability of powerful rare-earth magnetic materials such as Nd-Fe-B has broadened the range of applications of permanent...... is not available.We will illustrate the results for magnet design problems from different areas, such as electric motors/generators (as the example in the picture), beam focusing for particle accelerators and magnetic refrigeration devices....... magnets[1][2]. However, the powerful rare-earth magnets are generally expensive, so both the scientific and industrial communities have devoted a lot of effort into developing suitable design methods. Even so, many magnet optimization algorithms either are based on heuristic approaches[3...

  19. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  20. SMARTer for magnetic structure studies

    Indian Academy of Sciences (India)

    pole shoes of an external electromagnet with the magnetic field perpendicular to the incident unpolarized neutron direction. The magnetic field was varied from 0 to 1 T (0 to 10 kOe). The SANS scattering intensity data from all samples were corrected for scattering background, dark current and electronic noise. 3. Result and ...

  1. Ultrasoft magnetic films investigated with Lorentz transmission electron microscopy and electron holography

    NARCIS (Netherlands)

    de Hosson, J.T.M.; Chechenin, N.G.; Alsem, D.H.; Vystavel, T.; Kooi, B.J.; Chezan, A.R; Boerma, D.O

    2002-01-01

    As a tribute to the scientific work of Professor Gareth Thomas in the field of structure-property relationships this paper delineates a new possibility of Lorentz transmission electron microscopy (LTEM) to study the magnetic properties of soft magnetic films. We show that in contrast to the

  2. Ultrathin magnetic structures III fundamentals of nanomagnetism

    CERN Document Server

    Bland, JAC

    2004-01-01

    The ability to understand and control the unique properties of interfaces has created an entirely new field of magnetism which already has a profound impact in technology and is providing the basis for a revolution in electronics. The last decade has seen dramatic progress in the development of magnetic devices for information technology but also in the basic understanding of the physics of magnetic nanostructures. This volume describes thin film magnetic properties and methods for characterising thin film structure topics that underpin the present 'spintronics' revolution in which devices are based on combined magnetic materials and semiconductors. Volume IV deals with the fundamentals of spintronics: magnetoelectronic materials, spin injection and detection, micromagnetics and the development of magnetic random access memory based on GMR and tunnel junction devices. Together these books provide readers with a comprehensive account of an exciting and rapidly developing field. The treatment is designed to be ...

  3. Ultrathin magnetic structures IV applications of nanomagnetism

    CERN Document Server

    Heinrich, Bretislav

    2004-01-01

    The ability to understand and control the unique properties of interfaces has created an entirely new field of magnetism which already has a profound impact in technology and is providing the basis for a revolution in electronics. The last decade has seen dramatic progress in the development of magnetic devices for information technology but also in the basic understanding of the physics of magnetic nanostructures. Volume III describes thin film magnetic properties and methods for characterising thin film structure topics that underpin the present 'spintronics' revolution in which devices are based on combined magnetic materials and semiconductors. The present volume (IV) deals with the fundamentals of spintronics: magnetoelectronic materials, spin injection and detection, micromagnetics and the development of magnetic random access memory based on GMR and tunnel junction devices. Together these books provide readers with a comprehensive account of an exciting and rapidly developing field. The treatment is de...

  4. Spin Structures in Magnetic Nanoparticles

    DEFF Research Database (Denmark)

    Mørup, Steen; Brok, Erik; Frandsen, Cathrine

    2013-01-01

    Spin structures in nanoparticles of ferrimagnetic materials may deviate locally in a nontrivial way from ideal collinear spin structures. For instance, magnetic frustration due to the reduced numbers of magnetic neighbors at the particle surface or around defects in the interior can lead to spin...... canting and hence a reduced magnetization. Moreover, relaxation between almost degenerate canted spin states can lead to anomalous temperature dependences of the magnetization at low temperatures. In ensembles of nanoparticles, interparticle exchange interactions can also result in spin reorientation....... Here, we give a short review of anomalous spin structures in nanoparticles....

  5. The Structure, Electronic, Magnetic and Optical Properties of the Mn-X (X = B, C, N and O) Co-Doped Monolayer WS2

    Science.gov (United States)

    Xie, Ling-Yun; Zhang, Jian-Min

    2017-11-01

    To expand the potential application of monolayer WS2 systems, the structure, electronic, magnetic and optical properties of pure and Mn-X (X = B, C, N and O) co-doped monolayer WS2 systems are theoretically studied using first-principles methods based on the density function theory. The pure monolayer WS2 system is a nonmagnetic semiconductor with a direct band gap E g of 1.82 eV, and the Mn-B and Mn-N co-doped monolayer WS2 systems remain of nonmagnetic semiconducting character with smaller band gaps E_{{g}} of 1.09 eV and 0.84 eV, respectively. While the Mn-C and Mn-O co-doped monolayer WS2 systems exhibit magnetic semiconducting characters with a total magnetic moment M_{{tot}} of 1 μ_{{B}} , and spin-up gaps E_{{g}}^{ \\uparrow } (spin-down gaps E_{{g}}^{ \\downarrow } ) of 0.54 (1.17) eV and 0.61 (1.44) eV, respectively. Although the pure monolayer WS2 system has the highest transmittance in the low energy region, the Mn-B co-doped monolayer WS2 system has the highest static dielectric constants ɛ1 (0) and ɛ2 (0) , reflectivity r(0) , refractive indices n(0) and k(0) . Meanwhile, the Mn-X (X = B, C, N and O) co-doped monolayer WS2 systems are more suitable to make infrared photodetector due to their red-shift phenomenon. In particularly, the Mn-B co-doped monolayer WS2 system becomes of great interest to researchers since the absorption edge shifts to the mid-infrared spectral region.

  6. Magnetic microscopy of layered structures

    CERN Document Server

    Kuch, Wolfgang; Fischer, Peter; Hillebrecht, Franz Ulrich

    2015-01-01

    This book presents the important analytical technique of magnetic microscopy. This method is applied to analyze layered structures with high resolution. This book presents a number of layer-resolving magnetic imaging techniques that have evolved recently. Many exciting new developments in magnetism rely on the ability to independently control the magnetization in two or more magnetic layers in micro- or nanostructures. This in turn requires techniques with the appropriate spatial resolution and magnetic sensitivity. The book begins with an introductory overview, explains then the principles of the various techniques and gives guidance to their use. Selected examples demonstrate the specific strengths of each method. Thus the book is a valuable resource for all scientists and practitioners investigating and applying magnetic layered structures.

  7. Magnon, phonon, and electron temperature profiles and the spin Seebeck effect in magnetic insulator/normal metal hybrid structures

    NARCIS (Netherlands)

    Schreier, M.; Kamra, A.; Weiler, M.; Xiao, J.; Bauer, G.E.W.; Gross, R.; Goennenwein, S.T.B.

    2013-01-01

    We calculate the phonon, electron, and magnon temperature profiles in yttrium iron garnet/platinum bilayers by diffusive theory with appropriate boundary conditions, in particular taking into account interfacial thermal resistances. Our calculations show that in thin film hybrids, the interface

  8. A cyanide-bridged trinuclear Fe(II)-Ru(II)-Fe(II) complex with three stable states: synthesis, crystal structures, electronic couplings and magnetic properties.

    Science.gov (United States)

    Ma, Xiao; Hu, Sheng-Min; Tan, Chun-Hong; Wen, Yue-Hong; Zhu, Qi-Long; Shen, Chao-Jun; Sheng, Tian-Lu; Wu, Xin-Tao

    2012-10-21

    Treatment of trans-(Ph-tpy)Ru(PPh(3))(CN)(2) (Ph-tpy = 4'-phenyl-2,2':6',2''-terpyridine, PPh(3) = triphenylphosphine) with 2 equiv of Cp(dppe)Fe(NCCH(3))Br (dppe = bis(diphenylphosphino)ethane) in the presence of NH(4)PF(6) produced a trinuclear cyanide-bridged complex, trans-[Cp(dppe)Fe(CN)(Ph-tpy)Ru(PPh(3))(CN)Fe(dppe)Cp][PF(6)](2) (1[PF(6)](2)). Its one-electron oxidation product (1[PF(6)](3)) and two-electron-oxidation product (1[PF(6)](4)) were obtained by oxidation with (Cp)(2)FePF(6) and AgPF(6), respectively. Firstly, the crystal structures of the cyanide-bridged complexes with three stable states were fully characterized. The reversible electrochemistry measurement of 1(2)(+) shows the presence of a long range intervalence interaction between the external iron centres. Both 1(3)(+) and 1(4)(+) were considered to be Class II mixed valence complexes according to the classification of Robin and Day. Magnetic analysis indicated the presence of a moderately strong antiferromagnetic coupling between the two remote Fe(III) ions across the Fe-NC-Ru-CN-Fe array in 1(4)(+). This proves that the Ru(II)-dicyano complex is a bridging ligand that can transmit electro- and magneto-communication.

  9. Magnetic Deflection Of Welding Electron Beam

    Science.gov (United States)

    Malinzak, R. Michael; Booth, Gary N.

    1991-01-01

    Electron-beam welds inside small metal parts produced with aid of magnetic deflector. Beam redirected so it strikes workpiece at effective angle. Weld joint positioned to where heavy microfissure concentration removed when subsequent machining required, increasing likelihood of removing any weld defects located in face side of electron-beam weld.

  10. Magnetic cellulose-derivative structures

    Science.gov (United States)

    Walsh, Myles A.; Morris, Robert S.

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorbtion agents can be incorporated during the manufacture of the structure.

  11. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  12. Phase-space dynamics of runaway electrons in magnetic fields

    Science.gov (United States)

    Guo, Zehua; McDevitt, Christopher J.; Tang, Xian-Zhu

    2017-04-01

    Dynamics of runaway electrons in magnetic fields are governed by the competition of three dominant physics: parallel electric field acceleration, Coulomb collision, and synchrotron radiation. Examination of the energy and pitch-angle flows reveals that the presence of local vortex structure and global circulation is crucial to the saturation of primary runaway electrons. Models for the vortex structure, which has an O-point to X-point connection, and the bump of runaway electron distribution in energy space have been developed and compared against the simulation data. Identification of these velocity-space structures opens a new venue to re-examine the conventional understanding of runaway electron dynamics in magnetic fields.

  13. Investigations of the electronic, magnetic and crystalline structure of perovskite oxides and an oxide-oxide interface

    OpenAIRE

    Raisch, Christoph Werner

    2012-01-01

    The mineral perovskite CaTiO3 lends its name to the class of compounds with composition ABX3, which have the same type of crystal structure known as the perovskite structure. Here, A and B are cations while X is typically a halogen or oxygen anion. The bigger cation A and the X anions form a cubic close packing AX3 with the smaller B cation occupying one quarter of the octahedral sites. The underlying work deals with three classes of perovskite oxides, the “titanates”, the “cuprates” and the ...

  14. Electron acoustic solitary waves in a magnetized plasma with nonthermal electrons and an electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Singh, S. V., E-mail: satyavir@iigs.iigm.res.in; Lakhina, G. S., E-mail: lakhina@iigs.iigm.res.in [Indian Institute of Geomagnetism, New Panvel (W), Navi Mumbai (India); University of the Western Cape, Belville (South Africa); Devanandhan, S., E-mail: devanandhan@gmail.com [Indian Institute of Geomagnetism, New Panvel (W), Navi Mumbai (India); Bharuthram, R., E-mail: rbharuthram@uwc.ac.za [University of the Western Cape, Belville (South Africa)

    2016-08-15

    A theoretical investigation is carried out to study the obliquely propagating electron acoustic solitary waves having nonthermal hot electrons, cold and beam electrons, and ions in a magnetized plasma. We have employed reductive perturbation theory to derive the Korteweg-de-Vries-Zakharov-Kuznetsov (KdV-ZK) equation describing the nonlinear evolution of these waves. The two-dimensional plane wave solution of KdV-ZK equation is analyzed to study the effects of nonthermal and beam electrons on the characteristics of the solitons. Theoretical results predict negative potential solitary structures. We emphasize that the inclusion of finite temperature effects reduces the soliton amplitudes and the width of the solitons increases by an increase in the obliquity of the wave propagation. The numerical analysis is presented for the parameters corresponding to the observations of “burst a” event by Viking satellite on the auroral field lines.

  15. Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

    Science.gov (United States)

    Hackett, Timothy A.; Baldwin, D. J.; Paudyal, D.

    2017-11-01

    Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry

  16. Stability of an emittance-dominated sheet-electron beam in planar wiggler and periodic permanent magnet structures with natural focusing

    Science.gov (United States)

    Carlsten, B. E.; Earley, L. M.; Krawczyk, F. L.; Russell, S. J.; Potter, J. M.; Ferguson, P.; Humphries, S.

    2005-06-01

    A sheet-beam traveling-wave amplifier has been proposed as a high-power generator of rf from 95 to 300 GHz, using a microfabricated rf slow-wave structure [Carlsten et al., IEEE Trans. Plasma Sci. 33, 85 (2005), ITPSBD, 0093-3813, 10.1109/TPS.2004.841172], for emerging radar and communications applications. The planar geometry of microfabrication technologies matches well with the nearly planar geometry of a sheet beam, and the greater allowable beam current leads to high-peak power, high-average power, and wide bandwidths. Simulations of nominal designs using a vane-loaded waveguide as the slow-wave structure have indicated gains in excess of 1 dB/mm, with extraction efficiencies greater than 20% at 95 GHz with a 120-kV, 20-A electron beam. We have identified stable sheet-beam formation and transport as the key enabling technology for this type of device. In this paper, we describe sheet-beam transport, for both wiggler and periodic permanent magnet (PPM) magnetic field configurations, with natural (or single-plane) focusing. For emittance-dominated transport, the transverse equation of motion reduces to a Mathieu equation, and to a modified Mathieu equation for a space-charge dominated beam. The space-charge dominated beam has less beam envelope ripple than an emittance-dominated beam, but they have similar stability thresholds (defined by where the beam ripple continues to grow without bound along the transport line), consistent with the threshold predicted by the Mathieu equation. Design limits are derived for an emittance-dominated beam based on the Mathieu stability threshold. The increased beam envelope ripple for emittance-dominated transport may impact these design limits, for some transport requirements. The stability of transport in a wiggler field is additionally compromised by the beam’s increased transverse motion. Stable sheet-beam transport with natural focusing is shown to be achievable for a 120-kV, 20-A, elliptical beam with a cross section of

  17. An electronic structure perspective of graphene interfaces.

    Science.gov (United States)

    Schultz, Brian J; Dennis, Robert V; Lee, Vincent; Banerjee, Sarbajit

    2014-04-07

    The unusual electronic structure of graphene characterized by linear energy dispersion of bands adjacent to the Fermi level underpins its remarkable transport properties. However, for practical device integration, graphene will need to be interfaced with other materials: 2D layered structures, metals (as ad-atoms, nanoparticles, extended surfaces, and patterned metamaterial geometries), dielectrics, organics, or hybrid structures that in turn are constituted from various inorganic or organic components. The structural complexity at these nanoscale interfaces holds much promise for manifestation of novel emergent phenomena and provides a means to modulate the electronic structure of graphene. In this feature article, we review the modifications to the electronic structure of graphene induced upon interfacing with disparate types of materials with an emphasis on iterative learnings from theoretical calculations and electronic spectroscopy (X-ray absorption fine structure (XAFS) spectroscopy, scanning transmission X-ray microscopy (STXM), angle-resolved photoemission spectroscopy (ARPES), and X-ray magnetic circular dichroism (XMCD)). We discuss approaches for engineering and modulating a bandgap in graphene through interfacial hybridization, outline experimental methods for examining electronic structure at interfaces, and overview device implications of engineered interfaces. A unified view of how geometric and electronic structure are correlated at interfaces will provide a rational means for designing heterostructures exhibiting emergent physical phenomena with implications for plasmonics, photonics, spintronics, and engineered polymer and metal matrix composites.

  18. Probing the nodal structures of heavy electron superconductors by means of specific heat measurements in magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Sakakibara, T. [Institute for Solid State Physics, University of Tokyo, Kashiwa 277 8581 (Japan)], E-mail: sakaki@issp.u-tokyo.ac.jp; Custers, J. [Institute of Solid State Physics, Vienna University of Technology, 1040 Vienna (Austria); Yano, K.; Yamada, A.; Tayama, T. [Institute for Solid State Physics, University of Tokyo, Kashiwa 277 8581 (Japan); Aoki, Y.; Sato, H. [Department of Physics, Tokyo Metropolitan University, Hachioji 192 0397 (Japan); Sugawara, H. [Faculty of Integrated Arts and Sciences, University of Tokushima, Tokushima 770 8502 (Japan); Amitsuka, H. [Graduate School of Science, Hokkaido University, Sapporo 060 0810 (Japan); Yokoyama, M. [Faculty of Science, Ibaraki University, Mito 310 8512 (Japan)

    2008-04-01

    Measurements of the angle-resolved specific heat C(H,{theta}) have been performed on PrOs{sub 4}Sb{sub 12} and URu{sub 2}Si{sub 2} in order to examine their superconducting gap structures. In the filled skutterudite PrOs{sub 4}Sb{sub 12}, a clear fourfold angular dependence is observed with H rotated in the (1 0 0) planes, whose field variation suggests gap minima along [1 0 0] directions. Interestingly, a reversed angular oscillation of C(H,{theta}) has been observed in the normal state above H{sub c2} which continues to grow as the high-field antiferroquadrupole phase is approached. In URu{sub 2}Si{sub 2}, C(H,{theta}) with H rotated around the tetragonal c-axis suggests that the nodal structure has rotational symmetry. Comparison between the C(H) data for a- and c-axes indicates the existence of point nodes along the [0 0 1] direction.

  19. Theory of Magnetization in Bloch Electron Systems

    Science.gov (United States)

    Ogata, Masao

    2017-04-01

    The exact formulas for magnetization and magnetic susceptibility are derived for Bloch electrons in terms of Bloch wave functions. They are extensions of the previous work to general cases where the spin-orbit interaction as well as the Zeeman term is included, the potential is noncentrosymmetric, and the time-reversal symmetry is broken. The obtained magnetization for Bloch electrons is a natural generalization of the free-electron magnetic moment including the effect of the spin-orbit interaction. The obtained susceptibility has six contributions and the physical meaning of each term is clarified. The new formula contains the Landau-Peierls, Pauli, and Van Vleck susceptibilities, the atomic diamagnetism, and contributions from the "Berry curvature". In the atomic limit, the obtained formula reduces to two contributions: the atomic diamagnetism and a generalized form of the Van Vleck susceptibility modified by the spin-orbit interaction. It is also found that, in general cases, the Pauli, Van Vleck (interband), and Berry curvature susceptibilities are closely related to common magnetization matrix elements, which is in sharp contrast to previous studies. A general form of the off-diagonal magnetic susceptibility is also derived.

  20. Cation effect investigation on electronic structure, magnetic and optical properties of Li{sub 2}Pb{sub 2}CuB{sub 4}O{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn [Key Laboratory of Functional Materials and Devices for Special Enviornment of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40–1 South Beijing Road, Urumqi 830011 (China); Huang, Xuchu; Liu, Qiong; Hou, Dianwei; Zhang, Bingbing; Huang, Shengshi [Key Laboratory of Functional Materials and Devices for Special Enviornment of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40–1 South Beijing Road, Urumqi 830011 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Pan, Shilie; Yang, Yun; Zhang, Min [Key Laboratory of Functional Materials and Devices for Special Enviornment of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40–1 South Beijing Road, Urumqi 830011 (China)

    2015-02-02

    Highlights: • Cation effects on optical and magnetic properties are investigated. • Cu–O groups have a crucial role in the local magnetic moment, optical anisotropy. • Pb cations give a non-ignorable contribution to the optical anisotropy. • Li hinders the construction of the long-range magnetic order. - Abstract: Effect of cations on the magnetic and optical properties of Li{sub 2}Pb{sub 2}CuB{sub 4}O{sub 10} has been explored. It is shown that Li{sub 2}Pb{sub 2}CuB{sub 4}O{sub 10} is a paramagnetic material due to the absence of the exchange way between magnetic active units around copper ions, although a local magnetic moment about 1.59 μ{sub B} exists around Cu–O. Li{sub 2}Pb{sub 2}CuB{sub 4}O{sub 10} exhibits a UV absorption edge of 356 nm which attributes to electronic transition between Cu, B and O. It reveals that the birefringence of Li{sub 2}Pb{sub 2}CuB{sub 4}O{sub 10} is about 0.06 at 1064 nm which is mainly due to the arrangement of quasi-plane units of CuB{sub 4}O{sub 10}. The roles of lithium, copper, and lead are discussed and clarified in the magnetic and optical properties.

  1. Magnetization and electronic structure of polycrystalline La{sub 1-x}Ca{sub x} MnO{sub 3}(x=0.19, 0.17)

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hongguang; Chen, Lingshan; Liu, Hao; Chen, Yuanyuan; Chen, Kai; Dong, Xueguang; Li, Qi [Department of Physics, Southeast University, Nanjing (China); Li, Yongtao [Department of Physics, Southeast University, Nanjing (China); College of Science, Nanjing University of Posts and Telecommunications (China)

    2012-01-15

    Magnetization and electronic states of polycrystalline La{sub 1-x}Ca{sub x} MnO{sub 3} (LCMO, x=0.19, 0.17) were studied in order to further understand the nature of Griffiths phase in LCMO. The results of hysteresis loop and X-ray photoemission spectroscopy (XPS) spectra of Mn 2p demonstrated the intrinsic inhomogeneity and competition between coexisted phases of paramagnetic phase and ferromagnetic phase caused by mixed valence states of Mn{sup 3+} and Mn{sup 4+}. The valence band spectra (VBS) of samples indicated that there is high degree of hybridization of e{sub g}states and O 2p orbital. Combined with the local structure change of crystal lattice, the higher degree of hybridization of these orbitals may play an important part on the physical properties, like Griffiths phase, in prepared samples. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Li Bin, E-mail: slb0813@sohu.com; Wang, Yong Ping; Dong, Hai Kuan

    2015-02-28

    Graphical abstract: - Highlights: • Cr, Mn and Fe doped graphene is more active to adsorb HCN molecule than pristine graphene. • The conductivity of Fe and Mn doped graphene hardly changes after adsorption HCN molecule. • The conductivity of Cr doped graphene can be affected significantly due to HCN adsorption. • The Cr, Mn and Fe may destroy the long range order in graphene. • Phonon density of states suggests that Cr doped graphene is stable. - Abstract: The adsorption energy, electronic structure, lattice vibration and magnetic properties of Cr, Mn and Fe doped graphene with and without HCN adsorption are investigated by the first principles based on density functional theory. The physisorption and chemisorption have been identified. In the paper, Cr-NG, Mn-NG and Fe-NG denote HCN adsorption on Cr, Mn and Fe doped graphene with N atom toward the adsorption site. It is found that the adsorption energy is −1.36 eV for Fe-NG, −0.60 eV for Mn-NG and −0.86 eV for Cr-NG. The Cr-NG will convert from half-metallic behavior to semiconductor after adsorbing HCN molecule, which indicates that the conductivity changes significantly. Phonon density of states (PDOS) shows that the long range order in graphene can be destroyed by doping Fe, Mn and Cr. The imaginary frequency mode in PDOS suggests that Fe and Mn doped graphene is unstable, while Cr doped graphene is stable. The electronic properties are sensitive toward adsorbing HCN, indicating that Cr doped graphene is a promising sensor for detecting HCN molecule. This study provides a useful basis for understanding of a wide variety of physical properties on graphene.

  3. Magnetic tunnel transistor with a silicon hot-electron emitter

    NARCIS (Netherlands)

    Le Minh, P.; Gökcan, H.; Lodder, J.C.; Jansen, R.

    2005-01-01

    We report on a modified magnetic tunnel transistor having a silicon tunnel emitter. The device has the structure Si/Al2O3 /base/Si with a spin-valve metal base, a Schottky barrier collector, but a silicon emitter separated from the base by a thin tunnel oxide. The energy of the hot electrons

  4. Photospheric magnetic vortex structures

    Directory of Open Access Journals (Sweden)

    S. Shelyag

    2011-05-01

    Full Text Available Using direct numerical magneto-hydrodynamic (MHD simulations, we demonstrate the evidence of two physically different types of vortex motions in the solar photosphere. Baroclinic motions of plasma in non-magnetic granules are the primary source of vorticity in granular regions of the solar photosphere, however, there is a significantly more efficient mechanism of vorticity production in strongly magnetised intergranular lanes. These swirly motions of plasma in intergranular magnetic field concentrations could be responsible for the generation of different types of MHD wave modes, for example, kink, sausage and torsional Alfvén waves. These waves could transport a relevant amount of energy from the lower solar atmosphere and contribute to coronal plasma heating.

  5. Ab initio and Monte Carlo investigations of structural, electronic and magnetic properties of new ferromagnetic Heusler alloys with high Curie temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Dannenberg, Antje

    2011-08-30

    of magnetic coupling constants as a function of the interatomic distances yields insight into the underlying physics. In the second part the focus is on Mn-free Ni-Co-Ga(Zn) and Fe-Co-Ga(Zn) systems. The third part addresses the influence of Zn substitution in Fe{sub 2}CoGa{sub 1-x}Zn{sub x}. I discuss the modifications in the structural, electronic, magnetic, and vibrational properties induced by replacing Ga with Zn in terms of e/a. A detailed nearest neighbor analysis allows to explain the strong preference of the cubic inverse over the conventional phase found for the Fe-rich Fe-Co-based systems. In the last part the Ni-Co-Fe-Ga(Zn) systems are presented of which the Ni-Co-Fe-Ga appears to be very interesting. The phonon dispersions of ordered (NiCo)FeGa bear strong resemblance to Ni{sub 2}MnGa and a two-fold modulated twin structure emerges in the disordered system rendering this material a very promising candidate for future FSMA purposes.

  6. First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1-x Mn x )2O4

    Science.gov (United States)

    Das, Debashish; Ghosh, Subhradip

    2017-02-01

    Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic \\text{CoC}{{\\text{r}}2}{{\\text{O}}4} indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in \\text{Co}{{≤ft(\\text{C}{{\\text{r}}1-x}\\text{M}{{\\text{n}}x}\\right)}2}{{\\text{O}}4} system and its consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides A{{≤ft({{B}1-x}{{C}x}\\right)}2}{{\\text{O}}4} in presence of

  7. Socorro Electronic Structure Software

    Energy Technology Data Exchange (ETDEWEB)

    2017-08-03

    Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

  8. Theory of neutron scattering by electrons in magnetic materials

    Science.gov (United States)

    Lovesey, S. W.

    2015-10-01

    A theory of neutron scattering by magnetic materials is reviewed with emphasis on the use of electronic multipoles that have universal appeal, because they are amenable to calculation and appear in theories of many other experimental techniques. The conventional theory of magnetic neutron scattering, which dates back to Schwinger (1937 Phys. Rev. 51 544) and Trammell (1953 Phys. Rev. 92 1387), yields an approximation for the scattering amplitude in terms of magnetic dipoles formed with the spin (S) and orbital angular momentum (L) of valence electrons. The so-called dipole-approximation has been widely adopted by researchers during the past few decades that has seen neutron scattering develop to its present status as the method of choice for investigations of magnetic structure and excitations. Looking beyond the dipole-approximation, however, reveals a wealth of additional information about electronic degrees of freedom conveniently encapsulated in magnetic multipoles. In this language, the dipole-approximation retains electronic axial dipoles, S and L. At the same level of approximation are polar dipoles—called anapoles or toroidal dipoles—allowed in the absence of a centre of inversion symmetry. Anapoles are examples of magneto-electric multipoles, time-odd and parity-odd irreducible tensors, that have come to the fore as signatures of electronic complexity in materials.

  9. Temperature dependent electronic structure and magnetism of metallic systems with localized moments. Application on gadolinium; Temperaturabhaengige elektronische Struktur und Magnetismus von metallischen Systemen mit lokalisierten Momenten. Anwendung auf Gadolinium

    Energy Technology Data Exchange (ETDEWEB)

    Santos, C.A.M. dos

    2005-06-24

    This thesis focuses on the theoretical investigation of the temperature dependent electronic and magnetic properties of metallic 4f-systems with localized magnetic moments. The presented theory is based on the Kondo-lattice model, which describes the interaction between a system of 4f-localized magnetic moments and the itinerant conduction band electrons. This interaction is responsible for a remarkable temperature dependence of the electronic structure mainly induced by the subsystem of 4f-localized moments. The many-body problem provoked by the Kondo-lattice model is solved by using a moment conserving Green function technique, which takes care of several special limiting cases. This method reproduces the T=0-exact solvable limiting case of the ferromagnetically saturated semiconductor. The temperature dependent magnetic properties of the 4f-localized subsystem are evaluated by means of a modified Rudermann-Kittel-Kasuya-Yosida (RKKY) type procedure, which together with the solution of the electronic part allows for a self-consistent calculation of all the electronic and magnetic properties of the model. Results of model calculations allow to deduce the conditions for ferromagnetism in dependence of the electron density n, exchange coupling J and temperature T. The self-consistently calculated Curie temperature T{sub C} is presented and discussed in dependence of relevant parameters (J, n, and W) of the model. The second part of the thesis is concerned with the investigation of the temperature dependence of the electronic and magnetic properties of the rare-earth metal Gadolinium (Gd). The original Kondo-lattice model is extended to a multi-band Kondo-lattice model and combined with an ab-initio band structure calculation to take into account for the multi-bands in real systems. The single-particle energies of the model are taken from an augmented spherical wave (ASW) band structure calculation. The proposed method avoids the double counting of relevant

  10. Design and construction of a periodic magnetic structure of SmCo{sub 5} magnets

    Energy Technology Data Exchange (ETDEWEB)

    Migliano, A.C.C.; Stopa, C.R.S. [Centro Tecnico Aerospacial, Sao Paulo (Brazil); Cardoso, J.R. [Escola Politecnica-USP, Sao Paulo (Brazil); Zgainski, F.X.; Coulomb, J.L. [ENSIEG, Saint Martin d`Heres (France). Lab. d`Electrotechnique de Grenoble

    1997-03-01

    A SmCo{sub 5} permanent magnet periodic structure was developed to generate a sinusoidal space-varying magnetic field. This device was designed to be utilized in the wiggler of a infra-red Free-Electron Laser (IR-FEL). To design the structure, finite-element computer codes that calculate magnetic fields in two and three dimensions were utilized. The results obtained from the computer simulations and the mechanical design of the built structure are presented.

  11. Magnetic properties, electronic structures and pressure effects of Ho{sub x}Y{sub 1−x}Co{sub 2} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Burzo, E., E-mail: burzo@phys.ubbcluj.ro [Faculty of Physics, Babes-Bolyai University, 400084 Cluj-Napoca (Romania); Romanian Academy, Cluj-Napoca Branch, 400015 Cluj-Napoca (Romania); Vlaic, P. [Faculty of Physics, Babes-Bolyai University, 400084 Cluj-Napoca (Romania); University of Medicine and Pharmacy “Iuliu Hatieganu”, Physics Departament, Cluj-Napoca (Romania); Kozlenko, D.P.; Kichanov, S.E. [Joint Institute for Nuclear Research, 141980 Dubna, Moscow Reg. (Russian Federation); Dang, N.T. [Joint Institute for Nuclear Research, 141980 Dubna, Moscow Reg. (Russian Federation); Tula State University, Department of Natural Sciences, 300600 Tula (Russian Federation); Rutkauskas, A.V.; Savenko, B.N. [Joint Institute for Nuclear Research, 141980 Dubna, Moscow Reg. (Russian Federation)

    2014-01-25

    Highlights: • Evolution with pressure and temperature of holmium and cobalt moments. • Correlation between cobalt moments and exchange field. • Band structure calculations. • Analysis of cobalt magnetism in spin fluctuations model. -- Abstract: Neutron diffraction measurements were performed on HoCo{sub 2} in the pressure range p ⩽ 4.8 GPa. The evolutions with pressure of holmium and cobalt moments were correlated with those obtained from band structure calculations. Magnetic properties of Ho{sub x}Y{sub 1−x}Co{sub 2} compounds with x ⩽ 0.3 were also investigated in a large temperature range. The magnetic behaviour of cobalt in the above system has been analysed in spin fluctuations model.

  12. Nonlinear Electron Waves in Strongly Magnetized Plasmas

    DEFF Research Database (Denmark)

    Pécseli, Hans; Juul Rasmussen, Jens

    1980-01-01

    Weakly nonlinear dispersive electron waves in strongly magnetized plasma are considered. A modified nonlinear Schrodinger equation is derived taking into account the effect of particles resonating with the group velocity of the waves (nonlinear Landau damping). The possibility of including the ion...... dynamics in the analysis is also demonstrated. As a particular case the authors investigate nonlinear waves in a strongly magnetized plasma filled wave-guide, where the effects of finite geometry are important. The relevance of this problem to laboratory experiments is discussed....

  13. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

    Energy Technology Data Exchange (ETDEWEB)

    Franca, Fernando

    1995-12-31

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

  14. Flatland Electrons in High Magnetic Fields

    Science.gov (United States)

    Shayegan, M.

    This paper provides a review of recent developments in the physics of two-dimensional carrier systems in perpendicular magnetic fields. The emphasis is on many-body phenomena in very clean GaAs/AlGaAs heterostructures, probed via magnetotransport measurements. Topics that are discussed include the integer and fractional quantum Hall effects, Wigner crystallization, composite Fermions, Skyrmions, stripe and bubble phases in single layer systems, and electron-hole pairing and Bose-Einstein condensation in interacting bilayer systems.

  15. Electronic structure and magnetic properties of Fe{sub 2}YSi (Y = Cr, Mn, Fe, Co, Ni) Heusler alloys: a theoretical and experimental study

    Energy Technology Data Exchange (ETDEWEB)

    Luo Hongzhi [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Zhu Zhiyong [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Ma Li [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Xu Shifeng [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Liu Heyan [School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Qu Jingping [School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li Yangxian [School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Wu Guangheng [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China)

    2007-11-21

    A series of Fe{sub 2}YSi (Y = Cr, Mn, Fe, Co, Ni) alloys were synthesized and their electronic and magnetic properties were studied both theoretically and experimentally. In particular, a novel Heusler alloy Fe{sub 2}CrSi single phase was synthesized by means of the melt-spinning method. First principles FLAPW calculations were performed on Fe{sub 2}YSi alloys. Based on the results, Fe{sub 2}CrSi is predicted to be a half-metallic ferromagnet with a spin moment of 2{mu}{sub B}/f.u. and a gap of 0.42 eV. Fe{sub 2}MnSi is also half-metallic in the ferromagnetic state. The saturation magnetic moments at 5 K for this series of alloys fit the theoretical calculations well. Specifically, the saturation magnetic moment of Fe{sub 2}CrSi is 2.05{mu}{sub B}/cell, which agrees with the ideal value of 2{mu}{sub B} derived from the Slater-Pauling rule. The Curie temperatures of Fe{sub 2}YSi alloys are all higher than 500 K except for Fe{sub 2}MnSi, which has a T{sub C} below room temperature. Finally, the effect of lattice distortion on the electronic and magnetic properties of Fe{sub 2}CrSi and Fe{sub 2}CoSi was studied. It is found that Fe{sub 2}CrSi is half-metallic from -3% to +1% uniform lattice distortion, and this character is preferred in systems containing large strain, such as melt-spun ribbons or thin films.

  16. Structural characterization of copolymer embedded magnetic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Nedelcu, G.G., E-mail: ggnedelcu@yahoo.com [Faculty of Physics, University “Alexandru Ioan Cuza”, Carol I Bulevard, Nr.11, 700506 Iasi (Romania); Nastro, A.; Filippelli, L. [Department of Chemistry and Chemical Technology, University of Calabria, Via P. Bucci, 87036 Arcavacata di Rende, Cosenza (Italy); Cazacu, M.; Iacob, M. [Institute of Macromolecular Chemistry “Petru Poni”, Aleea Grigore Ghica Voda, nr. 41A, 700487 Iasi (Romania); Rossi, C. Oliviero [Department of Chemistry and Chemical Technology, University of Calabria, Via P. Bucci, 87036 Arcavacata di Rende, Cosenza (Italy); Popa, A.; Toloman, D. [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath Str., 400293 Cluj-Napoca 5 (Romania); Dobromir, M.; Iacomi, F. [Faculty of Physics, University “Alexandru Ioan Cuza”, Carol I Bulevard, Nr.11, 700506 Iasi (Romania)

    2015-10-15

    Highlights: • The emulsion polymerization method was used to synthesize three samples of poly(methyl methacrylate-co-acrylic acid) coated magnetite obtained before through co-precipitation technique. • Poly(methyl methacrylate-co-acrylic acid) coated magnetite nanoparticles were prepared having spherical shape and dimensions between 13 and 16 nm without agglomerations. • Fourier transform infrared spectra have found that the magnetite was pure and spectral characteristics of PMMA-co-AAc were present. • The electron spin resonance spectra revealed that interactions between nanoparticles are very weak due to the fact that the nanoparticles have been individually embedded in polymer. • The resonance field values as function of temperature demonstrate that the presence of polymer has not modified essentially its magnetic properties, except that at temperatures below 140 K there was a change due to decreasing of the magnetic anisotropy. - Abstract: Small magnetic nanoparticles (Fe{sub 3}O{sub 4}) were synthesized by co-precipitation and coated by emulsion polymerization with poly(methyl methacrylate-co-acrylic acid) (PMMA-co-AAc) to create surface functional groups that can attach drug molecules and other biomolecules. The coated and uncoated magnetite nanoparticles were stored for two years in normal closed ships and than characterized by Fourier transform infrared spectroscopy, X-ray diffraction, transmission electron microscopy, vibrating sample magnetometry, and electron paramagnetic resonance spectroscopy. The solid phase transformation of magnetite to maghemite, as well as an increase in particle size were evidenced for the uncoated nanoparticles. The coated nanoparticles preserved their magnetite structure and magnetic properties. The influences of monomers and surfactant layers on interactions between the magnetic nanoparticles evidenced that the thickness of the polymer has a significant effect on magnetic properties.

  17. Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

    Science.gov (United States)

    Meng, Fanchen; Chen, Xiangnan; Sun, Songsong; He, Jian

    2017-07-01

    The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the very recent discovery of borophene naturally draw attention to the yet-to-be-explored borophene nanoribbons (BNRs). We herein report a density functional theory (DFT) study of the electronic and magnetic properties of BNRs. The foci are the impact of orientation (denoted as BxNRs and ByNRs with their respective periodic orientations along x- and y-axis), ribbon width (Nx, Ny=4-15), and hydrogenation effects on the geometric, electronic and magnetic properties of BNRs. We found that the anisotropic quasi-planar geometric structure of BNR and the edge states largely govern its electronic and magnetic properties. In particular, pristine ByNRs adopt a magnetic ground state, either anti-ferromagnetic (AFM) or ferromagnetic (FM) depending on the ribbon width, while pristine BxNRs are non-magnetic (NM). Upon hydrogenation, all BNRs exhibit NM. Interestingly, both pristine and hydrogenated ByNRs undergo a metal-semiconductor-metal transition at Ny=7, while all BxNRs remain metallic.

  18. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    .149 Ryd, respectively, relative to the s band, give the best possible agreement. Under increasing pressure the s and p electrons are found to transfer into the d band, and Ca undergoes metal-semimetal-metal electronic transitions. Calculations of the bandstructure and the electronic pressure, including......The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...

  19. STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

    African Journals Online (AJOL)

    2012-12-31

    Dec 31, 2012 ... STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE. INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. A. Sekkal1* and A. Benzair2. 1Laboratoire d'Etude et Prédiction de Matériaux, Unité de Recherche Matériaux et Energies. Renouvelables, Département ...

  20. Role of 4 f electrons in crystallographic and magnetic complexity

    Science.gov (United States)

    Pathak, Arjun K.; Paudyal, Durga; Mudryk, Yaroslav; Pecharsky, Vitalij K.

    2017-08-01

    The functionality of many magnetic materials critically depends on first manipulating and then taking advantage of highly nonlinear changes of properties that occur during phase transformations. Unique to lanthanides, property-defining 4 f electrons are highly localized and, as commonly accepted, play little to no role in chemical bonding. Yet here we demonstrate that the competition between 4 f -electron energy landscapes of Dy (4 f9 ) and Er (4 f11 ) is the key element of the puzzle required to explain complex interplay of magnetic and structural features observed in E r1 -xD yxC o2 , and likely many other mixed lanthanide systems. Unlike the parent binaries—DyC o2 and ErC o2 —E r1 -xD yxC o2 exhibits two successive magnetostructural transitions: a first order at TC, followed by a second order in the ferrimagnetically ordered state. Supported by first-principles calculations, our results offer new opportunities for targeted design of magnetic materials with multiple functionalities, and also provide a critical insight into the role of 4 f electrons in controlling the magnetism and structure of lanthanide intermetallics.

  1. Magnetospheric Multiscale Observations of Electron Vortex Magnetic Hole in the Turbulent Magnetosheath Plasma

    Energy Technology Data Exchange (ETDEWEB)

    Huang, S. Y.; Yuan, Z. G.; Wang, D. D.; Yu, X. D. [School of Electronic Information, Wuhan University, Wuhan (China); Sahraoui, F.; Contel, O. Le [Laboratoire de Physique des Plasmas, CNRS-Ecole Polytechnique-UPMC, Palaiseau (France); He, J. S. [School of Earth and Space Sciences, Peking University, Beijing (China); Zhao, J. S. [Key Laboratory of Planetary Sciences, Purple Mountain Observatory, Chinese Academy of Sciences, Nanjing (China); Deng, X. H.; Pang, Y.; Li, H. M. [Institute of Space Science and Technology, Nanchang University, Nanchang (China); Zhou, M. [Department of Physics and Astronomy, University of California, Los Angeles, CA (United States); Fu, H. S.; Yang, J. [School of Space and Environment, Beihang University, Beijing (China); Shi, Q. Q. [Shandong Provincial Key Laboratory of Optical Astronomy and Solar-Terrestrial Environment, Institute of Space Sciences, Shandong University, Weihai (China); Lavraud, B. [Institut de Recherche and Astrophysique et Planétologie, Université de Toulouse (UPS), Toulouse (France); Pollock, C. J.; Giles, B. L. [NASA, Goddard Space Flight Center, Greenbelt, MD (United States); Torbert, R. B. [University of New Hampshire, Durham, NH (United States); Russell, C. T., E-mail: shiyonghuang@whu.edu.cn [Department of Earth, Planetary and Space Sciences, University of California, Los Angeles, CA (United States); and others

    2017-02-20

    We report on the observations of an electron vortex magnetic hole corresponding to a new type of coherent structure in the turbulent magnetosheath plasma using the Magnetospheric Multiscale mission data. The magnetic hole is characterized by a magnetic depression, a density peak, a total electron temperature increase (with a parallel temperature decrease but a perpendicular temperature increase), and strong currents carried by the electrons. The current has a dip in the core region and a peak in the outer region of the magnetic hole. The estimated size of the magnetic hole is about 0.23 ρ {sub i} (∼30 ρ {sub e}) in the quasi-circular cross-section perpendicular to its axis, where ρ {sub i} and ρ {sub e} are respectively the proton and electron gyroradius. There are no clear enhancements seen in high-energy electron fluxes. However, there is an enhancement in the perpendicular electron fluxes at 90° pitch angle inside the magnetic hole, implying that the electrons are trapped within it. The variations of the electron velocity components V {sub em} and V {sub en} suggest that an electron vortex is formed by trapping electrons inside the magnetic hole in the cross-section in the M – N plane. These observations demonstrate the existence of a new type of coherent structures behaving as an electron vortex magnetic hole in turbulent space plasmas as predicted by recent kinetic simulations.

  2. Electronic structures of reconstructed zigzag silicene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Yi, E-mail: dingyi2001@tsinghua.org.cn, E-mail: wangyanli-04@tsinghua.org.cn [Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036 (China); Wang, Yanli, E-mail: dingyi2001@tsinghua.org.cn, E-mail: wangyanli-04@tsinghua.org.cn [Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou, Zhejiang 310018 (China)

    2014-02-24

    Edge states and magnetism are crucial for spintronic applications of nanoribbons. Here, using first-principles calculations, we explore structural stabilities and electronic properties of zigzag silicene nanoribbons (ZSiNRs) with Klein and pentagon-heptagon reconstructions. Comparing to unreconstructed zigzag edges, deformed bare pentagon-heptagon ones are favored under H-poor conditions, while H-rich surroundings stabilize di-hydrogenated Klein edges. These Klein edges have analogous magnetism to zigzag ones, which also possess the electric-field-induced half-metallicity of nanoribbons. Moreover, diverse magnetic states can be achieved by asymmetric Klein and zigzag edges into ZSiNRs, which could be transformed from antiferromagnetic-semiconductors to bipolar spin-gapless-semiconductors and ferromagnetic-metals depending on edge hydrogenations.

  3. Experimental and first principles investigation of the multiferroics BiFeO{sub 3} and Bi{sub 0.9}Ca{sub 0.1}FeO{sub 3}: Structure, electronic, optical and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Ning; Quan, Chuye [Key Laboratory for Organic Electronics & Information Displays (KLOEID), Synergetic Innovation Center for Organic Electronics and Information Displays (SICOEID), Institute of Advanced Materials - IAM, School of Materials Science and Engineering - SMSE, Nanjing University of Posts and Telecommunications - NUPT, Nanjing 210023 (China); Ma, Yuhui [Key Laboratory for Organic Electronics & Information Displays (KLOEID), Synergetic Innovation Center for Organic Electronics and Information Displays (SICOEID), Institute of Advanced Materials - IAM, School of Materials Science and Engineering - SMSE, Nanjing University of Posts and Telecommunications - NUPT, Nanjing 210023 (China); School of Science, Nanjing University of Posts and Telecommunications (NUPT), Nanjing 210023 (China); Key Laboratory of Flexible Electronics (KLOFE) & Institute of Advanced Materials (IAM), National Synergistic Innovation Center for Advanced Materials - SICAM, Nanjing Tech University - Nanjing Tech, 30 South Puzhu Road, Nanjing 211816 (China); Han, Yumin; Wu, Zhenli [Key Laboratory for Organic Electronics & Information Displays (KLOEID), Synergetic Innovation Center for Organic Electronics and Information Displays (SICOEID), Institute of Advanced Materials - IAM, School of Materials Science and Engineering - SMSE, Nanjing University of Posts and Telecommunications - NUPT, Nanjing 210023 (China); Mao, Weiwei [Key Laboratory for Organic Electronics & Information Displays - KLOEID, Synergetic Innovation Center for Organic Electronics and Information Displays (SICOEID), Institute of Advanced Materials (IAM), School of Materials Science and Engineering - SMSE, Nanjing University of Posts and Telecommunications - NUPT, Nanjing 210023 (China); School of Science, Nanjing University of Posts and Telecommunications (NUPT), Nanjing 210023 (China); and others

    2016-01-15

    We propose first-principles methods to study the structure, electronic, optical and magnetic properties of BiFeO{sub 3} (BFO) and Bi{sub 0.9}Ca{sub 0.1}FeO{sub 3} (BCFO). The morphology, optical band gap as well as magnetic hysteresis also have been investigated using experimental methods. X-ray diffraction data shows that Bi-site doping with Ca could result in a transition of crystal structure (from single phase rhombohedral (R3c) to two phase coexistence). Changing of Fermi level and decreasing of band gap indicating that the Ca-doped BFO exhibit a typical half-metallic nature. The optical absorption properties are related to the electronic structure and play the key role in determining their band gaps, also we have analyzed the inter-band contribution to the theory of optical properties such as absorption spectra, dielectric constant, energy-loss spectrum, absorption coefficient, optical reflectivity, and refractive index of BCFO. Enhancement of magnetic properties after doping is proved by both experimental and calculated result, which can be explained by size effect and structural distortion.

  4. Effect of dust charge fluctuations on dust acoustic structures in magnetized dusty plasma containing nonextensive electrons and two-temperature isothermal ions

    Energy Technology Data Exchange (ETDEWEB)

    Araghi, F. [Islamic Azad University, North Tehran Branch, Physics Department, Science Faculty (Iran, Islamic Republic of); Dorranian, D., E-mail: doran@srbiau.ac.ir [Islamic Azad University, Laser Laboratory, Plasma Physics Research Center, Science and Research Branch (Iran, Islamic Republic of)

    2016-02-15

    Effect of dust electrical charge fluctuations on the nature of dust acoustic solitary waves (DASWs) in a four-species magnetized dusty plasma containing nonextensive electrons and two-temperature isothermal ions has been investigated. In this model, the negative dust electric charge is considered to be proportional to the plasma space potential. The nonlinear Zakharov–Kuznetsov (ZK) and modified Zakharov–Kuznetsov (mZK) equations are derived for DASWs by using the standard reductive perturbation method. The combined effects of electron nonextensivity and dust charge fluctuations on the DASW profile are analyzed. The different ranges of the nonextensive q-parameter are considered. The results show that solitary waves the amplitude and width of which depend sensitively on the nonextensive q-parameter can exist. Due to the electron nonextensivity and dust charge fluctuation rate, our dusty plasma model can admit both positive and negative potential solitons. The results show that the amplitude of the soliton increases with increasing electron nonextensivity, but its width decreases. Increasing the electrical charge fluctuations leads to a decrease in both the amplitude and width of DASWs.

  5. Effect of Electron-Hole Separation on the Magnetoluminescence Selection Rule in Layered Structures in a Tilted Magnetic Field: Magneto-Stark Effect

    Science.gov (United States)

    Lyo, S. K.

    1998-03-01

    We show that the magneto-photoluminescence intensities of interband optical transitions between the electron and hole Landau levels (n_e, nh = 0, 1, ..) in a perpendicular magnetic field B_bot are modulated strongly by a superimposed in-plane magnetic field B_|| in quasi-two-dimensional type-II quantum wells, where the majority electrons and the photo-generated minority holes are spatially separated in the perpendicular (i.e., growth) direction. In this case, the in-plane field B_|| suppresses the intensities of the selection-rule-allowed ne arrow nh = ne direct transitions initially and generates ne arrow nh neq ne transitions which are forbidden at B_|| = 0. The intensities oscillate at higher B_||. An external DC electric field E_|| applied parallel to B_|| modifies the effective B_|| and introduces a magneto-Stark shift in the photoluminescence line. This new Stark shift requires B_|| neq 0 unlike the ordinary Stark shift in perpendicular E_bot.

  6. Surface magnetic structures in amorphous ferromagnetic microwires

    Energy Technology Data Exchange (ETDEWEB)

    Usov, N.A., E-mail: usov@obninsk.ru [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Serebryakova, O.N.; Gudoshnikov, S.A. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Tarasov, V.P. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation)

    2017-05-01

    The spatial period of magnetization perturbations that occur near the surface of magnetic nanotube or nanowire under the influence of surface magnetic anisotropy is determined by means of numerical simulation as a function of the sample geometry and material parameters. The surface magnetization distribution obtained is then used to estimate the period of the surface magnetic texture in amorphous microwire of several micrometers in diameter by means of appropriate variational procedure. The period of the surface magnetic texture in amorphous microwire is found to be significantly smaller than the wire diameter. - Highlights: • Magnetic structure may arise near the magnetic nanotube surface under the influence of surface magnetic anisotropy. • The period of the surface magnetization pattern is calculated as a function of the sample geometry. • Similar magnetic structure may exist in amorphous microwire of several micrometers in diameter. • The period of the surface magnetic structure in amorphous wire is found to be significantly smaller than the wire diameter.

  7. DFT investigations on mechanical stability, electronic structure and magnetism in Co2TaZ (Z = Al, Ga, In) heusler alloys

    Science.gov (United States)

    Khandy, Shakeel Ahmad; Gupta, Dinesh C.

    2017-12-01

    Ferromagnetic Heusler compounds have vast and imminent applications for novel devices, smart materials thanks to density functional theory (DFT) based simulations, which have scored out a new approach to study these materials. We forecast the structural stability of Co2TaZ alloys on the basis of total energy calculations and mechanical stability criteria. The elastic constants, robust spin-polarized ferromagnetism and electron densities in these half-metallic alloys are also discussed. The observed structural aspects calculated to predict the stability and equilibrium lattice parameters agree well with the experimental results. The elastic parameters like elastic constants, bulk, Young’s and shear moduli, poison’s and Pugh ratios, melting temperatures, etc have been put together to establish their mechanical properties. The elaborated electronic band structures along with indirect band gaps and spin polarization favour the application of these materials in spintronics and memory device technology.

  8. Electronic orbital angular momentum and magnetism of graphene

    OpenAIRE

    Luo, Ji

    2013-01-01

    Orbital angular momentum (OAM) of graphene electrons in a perpendicular magnetic field is calculated and corresponding magnetic moment is used to investigate the magnetism of perfect graphene. Variation in magnetization demonstrates its decrease with carrier-doping, plateaus in a large field, and de Haas-van Alphen oscillation. Regulation of magnetism by a parallel electric field is presented. The OAM originates from atomic-scale electronic motion in graphene lattice, and vector hopping inter...

  9. Quantitative magnetic measurements with transmission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Rusz, Jan, E-mail: jan.rusz@fysik.uu.s [Department of Physics and Materials Science, Uppsala University, Box 530, S-751 21 (Sweden); Lidbaum, Hans [Department of Engineering Sciences, Uppsala University, Box 534, S-751 21 (Sweden); Liebig, Andreas; Hjoervarsson, Bjoergvin; Oppeneer, Peter M. [Department of Physics and Materials Science, Uppsala University, Box 530, S-751 21 (Sweden); Rubino, Stefano [Department of Engineering Sciences, Uppsala University, Box 534, S-751 21 (Sweden); Eriksson, Olle [Department of Physics and Materials Science, Uppsala University, Box 530, S-751 21 (Sweden); Leifer, Klaus [Department of Engineering Sciences, Uppsala University, Box 534, S-751 21 (Sweden)

    2010-05-15

    We briefly review the state-of-the-art electron magnetic chiral dichroism experiments and theory with focus on quantitative measurements of the atom-specific orbital to spin moment ratio m{sub l}/m{sub s}. Our approach of quantitative method, based on reciprocal space mapping of the magnetic signal, is described. We discuss additional symmetry considerations for m{sub l}/m{sub s} measurements, which are present due to dynamical diffraction effects. These lead to a preference for the 3-beam orientation of the sample. Further on, we describe a method of correcting asymmetries present due to imperfect 3-beam orientation-the so-called double-difference correction.

  10. Spin Polarized Electron Probes and Magnetic Nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    D.L. Mills

    2003-10-15

    OAK B188 This report summarizes progress to date in our theoretical research program, for the period from July 1, 2002 to November 1, 2003. In addition, our research priorities for the coming year are set forth. The reporting period has been a most exciting and significant one. For the past several years, one of our principal thrust areas has been development of the theory of spin dynamics in magnetic nanostructures with emphasis on the use of spin polarized electrons as probes of short wavelength spin dynamics in such entities. Our program stimulated the first experiment which detected large wave vector spin waves in ultrathin films in 1999 through spin polarized electron loss spectroscopy (SPEELS); the publication which announced this discovery was a joint publication between a group in Halle (Germany) with our theory effort. The continued collaboration has led to the design and implementation of the new SPEELS spectrometer and we now have in hand the first detailed measurements of spin wave dispersion in an ultrathin film. A second such spectrometer is now operational in the laboratory of Prof. H. Hopster, at UC Irvine. We are thus entering a most exciting new era in the spectroscopy of spin excitations in magnetic nanostructures. During the reporting period, we have completed very important new analyses which predict key aspects of the spectra which will be uncovered by these new instruments, and the calculations continue to be developed and to expand our understanding. In addition, we have initiated a new series of theoretical studies directed toward spin dynamics of single magnetic adatoms on metal surfaces, with STM based studies of this area n mind. In the near future, these studies will continue, and we will expand our effort into new areas of spin dynamics in magnetic nanostructures.

  11. Pressure tuning of structure, superconductivity, and novel magnetic order in the Ce-underdoped electron-doped cuprate T '-Pr1.3 -xLa0.7CexCuO4 (x =0.1 )

    Science.gov (United States)

    Guguchia, Z.; Adachi, T.; Shermadini, Z.; Ohgi, T.; Chang, J.; Bozin, E. S.; von Rohr, F.; dos Santos, A. M.; Molaison, J. J.; Boehler, R.; Koike, Y.; Wieteska, A. R.; Frandsen, B. A.; Morenzoni, E.; Amato, A.; Billinge, S. J. L.; Uemura, Y. J.; Khasanov, R.

    2017-09-01

    High-pressure neutron powder diffraction, muon-spin rotation, and magnetization studies of the structural, magnetic, and the superconducting properties of the Ce-underdoped superconducting (SC) electron-doped cuprate system with the Nd2CuO4 (the so-called T')structure T '-Pr1.3 -xLa0.7CexCuO4 with x =0.1 are reported. A strong reduction of the in-plane and out-of-plane lattice constants is observed under pressure. However, no indication of any pressure-induced phase transition from T'to the K2NiF4 (the so-called T) structure is observed up to the maximum applied pressure of p = 11 GPa. Large and nonlinear increase of the short-range magnetic order temperature Tso in T '-Pr1.3 -xLa0.7CexCuO4 (x =0.1 ) was observed under pressure. Simultaneous pressure causes a nonlinear decrease of the SC transition temperature Tc. All these experiments establish the short-range magnetic order as an intrinsic and competing phase in SC T '-Pr1.3 -xLa0.7CexCuO4 (x =0.1 ). The observed pressure effects may be interpreted in terms of the improved nesting conditions through the reduction of the in-plane and out-of-plane lattice constants upon hydrostatic pressure.

  12. Ultrafast electron transport in graphene and magnetic nanostructures

    Science.gov (United States)

    Turchinovich, Dmitry

    2016-03-01

    Ultrafast terahertz spectroscopy is an ideal tool for observation of dynamics of charge, lattice and spin in solids on the most elementary timescale: in the regime ωτ ~ 1, where ω is the electromagnetic wave oscillation frequency, and τ is the characteristic timescale at which the fundamental phenomena in the three subsystems comprising the solid occur. In this paper two case studies will be discussed. (i) Ultrafast electron transport in graphene. We will show, that the free-carrier conductivity of graphene in arbitrary ultrafast, (sub-)picosecond electric fields is defined by the thermodynamic balance maintained within the electronic structure of graphene acting as thermalized electron gas. Within this simple thermodynamic picture, the electron gas quasi-instantaneously increases its temperature by absorbing the energy of driving ultrafast electric field, and at the same time cools down via a time-retarded, few picosecond-long process of phonon emission. The asymmetry in electron heating and cooling dynamics leads to heat accumulation in the electron population of graphene, concomitantly lowering the chemical potential for hotter electrons, and thereby reducing the intraband conductivity of graphene - an effect crucially important for understanding of ultrafast graphene transistors and photodetectors. (ii) We will also discuss the fundamental observation of spin-controlled electron conduction of Fermilevel electrons in ferromagnetic metals, and will directly quantify the Mott picture of conduction in ferromagnets - the effect directly employed in modern magnetic sensor technologies such as giant magnetoresistance.

  13. Nonlinear evolution of electron shear flow instabilities in the presence of an external guide magnetic field

    CERN Document Server

    Jain, Neeraj

    2016-01-01

    The dissipation mechanism by which the magnetic field reconnects in the presence of an external (guide) magnetic field in the direction of the main current is not well understood. In thin electron current sheets (ECS) (thickness ~ an electron inertial length) formed in collisionless magnetic reconnection, electron shear flow instabilities (ESFI) are potential candidates for providing an anomalous dissipation mechanism which can break the frozen-in condition of the magnetic field affecting the structure and rate of reconnection. We investigate the evolution of ESFI in guide field magnetic reconnection. The properties of the resulting plasma turbulence and their dependence on the strength of the guide field are studied. Utilizing 3-D electron-magnetohydrodynamic simulations of ECS we show that, unlike the case of ECS self-consistently embedded in anti-parallel magnetic fields, the evolution of thin ECS in the presence of a guide field (equal to the asymptotic value of the reconnecting magnetic field or larger) ...

  14. Structural and magnetic properties of Mg substituted Co nanoferrites

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Jyoti, E-mail: jyotijoshi.phy2008@gmail.com; Parashar, Jyoti; Jadoun, Priya; Saxena, V. K.; Bhatnagar, D. [Department of Physics, University of Rajasthan, Jaipur 302004 (India); Sharma, Neha [Department of Physics, VEC Lakhanpur, Sarguja University, Ambikapur (C.G.) India (India); Yadav, Premlata [School of Physical Sciences, Jawahar Lal Nehru University, New Delhi (India); Sharma, K. B. [Department of Physics, S. S. Jain Subodh P. G. College, Jaipur, 302004 (India)

    2016-05-23

    The structural and magnetic properties of magnesium substituted cobalt nano ferrites Co{sub x}Mg{sub 1-x}Fe{sub 2}O{sub 4} (x= 0.2, 0.4 and 1.0) have been investigated. The structural characterization has been done by X-ray diffraction (XRD) technique and transmission electron microscopy (TEM). The magnetic studies indicate that the samples show ferromagnetic behaviour at room temperature as well as at low temperature. The magnetization decreases with Mg content in both the cases due to the less magnetic nature of Mg ions than that of the Co ions.

  15. Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

    Science.gov (United States)

    Kong, Fanjie; Hu, Yanfei

    2014-03-01

    The geometries, stabilities, and electronic and magnetic properties of Mg(n) X (X = Fe, Co, Ni, n = 1-9) clusters were investigated systematically within the framework of the gradient-corrected density functional theory. The results show that the Mg(n)Fe, Mg(n)Co, and Mg(n)Ni clusters have similar geometric structures and that the X atom in Mg(n)X clusters prefers to be endohedrally doped. The average atomic binding energies, fragmentation energies, second-order differences in energy, and HOMO-LUMO gaps show that Mg₄X (X = Fe, Co, Ni) clusters possess relatively high stability. Natural population analysis was performed and the results showed that the 3s and 4s electrons always transfer to the 3d and 4p orbitals in the bonding atoms, and that electrons also transfer from the Mg atoms to the doped atoms (Fe, Co, Ni). In addition, the spin magnetic moments were analyzed and compared. Several clusters, such as Mg₁,₂,₃,₄,₅,₆,₈,₉Fe, Mg₁,₂,₄,₅,₆,₈,₉Co, and Mg₁,₂,₅,₆,₇,₉Ni, present high magnetic moments (4 μ(B), 3 μ(B), and 2 μ(B), respectively).

  16. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Jorgensen, Poul

    2013-01-01

    Ab initio quantum chemistry is increasingly paired with computational methods to solve intractable problems in chemistry and molecular physics. Now in a paperback edition, this comprehensive and technical work covers all the important aspects of modern molecular electronic-structure theory, clearly explaining quantum-mechanical methods and applications to molecular equilibrium structure, atomization energies, and reaction enthalpies. Extensive numerical examples illustrate each method described. An excellent resource for researchers in quantum chemistry and anyone interested in the theory and its applications.

  17. Magnetic imaging with a Zernike-type phase plate in a transmission electron microscope

    DEFF Research Database (Denmark)

    Pollard, Shawn; Malac, Marek; Beleggia, Marco

    2013-01-01

    We demonstrate the use of a hole-free phase plate (HFPP) for magnetic imaging in transmission electron microscopy by mapping the domain structure in PrDyFeB samples. The HFPP, a Zernike-like imaging method, allows for detecting magnetic signals in-focus to correlate the sample crystal structure a...

  18. Magnetic properties and electronic structure of the Heusler compounds Ru{sub 2-x} Fe{sub x} CrSi

    Energy Technology Data Exchange (ETDEWEB)

    Hiroi, Masahiko; Rokkaku, Tsugumi; Mizutani, Sou; Fujii, Sinpei; Ishida, Shoji, E-mail: hiroi@sci.kagoshima-u.ac.j [Department of Physics, Faculty of Science, Kagoshima University, Kagoshima 890-0065 (Japan)

    2009-03-01

    We have been trying to find Heusler compounds with high spin polarization which are robust against chemical disorders, because it is considered that disorders often degrade high spin polarization. The Heusler compound Ru{sub 2-x} Fe{sub :c}CrSi is shown to be such a material from first principles band structure calculations, and it is also shown that for the Ru-rich compound antiferromagnetic states are energetically preferable to the ferromagnetic state. Experimentally the Fe-rich compound is shown to be ferromagnetic, whereas for x <= 0.2 ferromagnetism is found to disappear and a cusp in the temperature dependence in magnetization is found, which appears to indicate an antiferromagnetic transition. These results seem to agree with the theory on the whole. The experimental results are examined in the light of calculated band structures.

  19. First principle investigations of the structural, electronic and magnetic properties of predicted new zirconium based full-Heusler compounds, Zr{sub 2}MnZ (Z=Al, Ga and In)

    Energy Technology Data Exchange (ETDEWEB)

    Birsan, A., E-mail: anca_birsan@infim.ro [National Institute of Materials Physics, 105 bis Atomistilor Street, PO Box MG-7, 077125 Magurele-Ilfov (Romania); University of Bucharest, Faculty of Physics, 105 Atomistilor Street, PO Box MG-11, 077125, Magurele-Ilfov (Romania); Kuncser, V. [National Institute of Materials Physics, 105 bis Atomistilor Street, PO Box MG-7, 077125 Magurele-Ilfov (Romania)

    2016-05-15

    The crystal structure, electronic and magnetic properties of predicted new full-Heusler compounds Zr{sub 2}MnZ (Z=Al, Ga, In) were studied within the density functional theory (DFT) framework. These materials exhibit unique properties that connect the spin gapless semiconducting character with the completely compensated ferrimagnetism. Magnetically ordered Zr{sub 2}MnZ (Z=Al, Ga, In) compounds crystallize in inverse Heusler structure are stable against decomposition and have zero magnetic moment per formula unit, in agreement with Slater–Pauling rule. The Zr{sub 2}MnAl compound presents semiconducting properties with an energy band gap of 0.41 eV in the majority spin channel and a zero band gap in the minority spin channel. By substituting completely the Al in Zr{sub 2}MnAl via Ga and In elements, semiconducting pseudo band gaps are formed in the majority spin channels due to different neighborhoods around the manganese atoms, which decreases the energy of Mn triple degenerated anti-bonding states. - Highlights: • Zr{sub 2}MnZ (Z=Al, Ga, In) compounds exhibit zero magnetic moments per formula unit, in the ground state. • Zr{sub 2}MnAl exhibits spin gapless semiconducting properties. • Zr{sub 2}MnZ (Z=Ga, In) presents semiconducting pseudo band gaps, around Fermi level.

  20. Structural and magnetic transitions in cubic Mn3Ga.

    Science.gov (United States)

    Kharel, P; Huh, Y; Al-Aqtash, N; Shah, V R; Sabirianov, R F; Skomski, R; Sellmyer, D J

    2014-03-26

    The structural, magnetic and electron-transport properties of cubic Mn3Ga have been investigated. The alloys prepared by arc melting and melt-spinning show an antiferromagnetic spin order at room temperature but undergo coupled structural and magnetic phase transitions at 600 and 800 K. First-principles calculations show that the observed magnetic properties are consistent with that of a cubic Mn3Ga crystallizing in the disordered Cu3Au-type structure. The samples exhibit metallic electron transport with a resistance minimum near 30 K, followed by a logarithmic upturn below the minimum. The observed anomaly in the low-temperature resistivity has been discussed as a consequence of electron scattering at the low-lying excitations of the structurally disordered Mn3Ga lattice.

  1. Magnetic field amplification in electron phase-space holes and related effects

    Directory of Open Access Journals (Sweden)

    R. A. Treumann

    2012-04-01

    Full Text Available Three-dimensional electron phase-space holes are shown to have positive charges on the plasma background, which produce a radial electric field and force the trapped electron component into an azimuthal drift. In this way electron holes generate magnetic fields in the hole. We solve the cylindrical hole model exactly for the hole charge, electric potential and magnetic field. In electron holes, the magnetic field is amplified on the flux tube of the hole; equivalently, in ion holes the field would be decreased. The flux tube adjacent to the electron hole is magnetically depleted by the external hole dipole field. This causes magnetic filamentation. It is also shown that holes are massive objects, each carrying a finite magnetic moment. Binary magnetic dipole interaction of these moments will cause alignment of the holes into chains along the magnetic field or, in the three-dimensional case, produce a magnetic fabric in the volume of hole formation. Since holes, in addition to being carriers of charges and magnetic moments, also have finite masses, they behave like quasi-particles, performing E × B, magnetic field, and diamagnetic drifts. In an inhomogeneous magnetic field, their magnetic moments experience torque, which causes nutation of the hole around the direction of the magnetic field, presumably giving rise to low frequency magnetic modulations like pulsations. A gas of many such holes may allow for a kinetic description, in which holes undergo binary dipole interactions. This resembles the polymeric behaviour. Both magnetic field generation and magnetic structure formation are of interest in auroral, solar coronal and shock physics, in particular in the problem of magnetic field filamentation in relativistic foreshocks and cosmic ray acceleration.

  2. Magnetic sensor for building structural vibrations.

    Science.gov (United States)

    García, Alfonso; Morón, Carlos; Tremps, Enrique

    2014-02-05

    This paper shows a new displacement-to-frequency transducer based on the variation of a coil inductance when a magnetic core is partially or completely inserted inside. This transducer is based on a Colpitts oscillator due its low manufacturing price, behavior and immunity to noise. A tank circuit with a configuration in parallel was used because it can be employed at lower frequencies and it enables it to make a direct analysis. The sensor has a dynamic range equal to the length of the coil. The cores can exchange sensors (coils with its ferromagnetic core) using the same electronic measuring system. In this way, with only an electronic circuit, the core sensor determines the measurement range. The obtained resolution is higher than 1/100,000, and the sensor also allows the measurement and knowing in real time the effect of vibration, thermal expansion, referred overload movements, etc.., that can occur in the structural elements of a building.

  3. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  4. High-pressure and high-magnetic-field study of energy transfer from excitons into local d electrons in a CdTe/(Cd, Mn)Te quantum well structure

    CERN Document Server

    Yokoi, H; Fujiwara, S; Tozer, S W; Kim, Y; Takeyama, S; Wojtowicz, T; Karczewski, G; Kossut, J

    2002-01-01

    Photoluminescence measurements have been conducted for a CdTe/Cd sub 1 sub - sub x Mn sub x Te (x = 0.4) single-quantum-well structure at low temperatures under pressures to 0.49 GPa and magnetic fields to 60 T. At the ambient pressure, a new emission was induced by the application of a magnetic field. The emission has been assigned to exciton emission from the barrier layer, which is suppressed below 9 T due to the energy transfer from the exciton to local d electrons. At 0.49 GPa, the emission recovered at 44 T. In the field region where the energy transfer occurs, an anomalous red-shift of the exciton energy was observed clearly for the case of the ambient pressure. The alloy potential fluctuation effect and the magnetopolaron effect are examined as candidates for the mechanism to cause this phenomenon.

  5. The electronic, structural and magnetic properties of Heusler compounds ZrCrCoZ(Z=B, Al, Ga, In): A first-principles study

    Science.gov (United States)

    Guo, R. K.; Liu, G. D.; Lin, T. T.; Wang, W.; Wang, L. Y.; Dai, X. F.

    2018-02-01

    It is predicted that the ZrCrCoZ(Z=B, Al, Ga, In) compounds with LiMnPbSn-type structure are half-metallic ferrimagnets with a large half-metallic gap by the first-principles calculations. The half-metallicity of the ZrCrCoZ(Z=B, Al, Ga, In) compounds are quite robust to the axial and uniaxial strain. The total magnetic moments in per unit cell are 4 μB for the ZrCrCoZ(Z=B, Al, Ga, In) compounds and follow the Slater-Pauling rule, which can be attributed to the great spin-splitting. The calculated formation energies are negative for all the ZrCrCoZ(Z=B, Al, Ga, In) compounds, which indicates that those compounds are in the thermodynamic stability and the possibility of synthesis in experiment.

  6. C-H⋯Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence Cu ICu II coordination polymers

    Science.gov (United States)

    Shi, Ling; Yang, Ping; Huang, Guang; Li, Qian; Wang, Ning; Wu, Jian-Zhong; Yu, Ying

    2011-07-01

    Two mixed-valence Cu ICu II coordination polymers [Cu ICu II(qdiol)ClL] n (qdiol 2-=2,3-dioxyquinoxalinate, L=2,2'-bipyridine, 1; L=1,10-phenanthroline, 2) were obtained in basic ethanolic solution of CuCl 2, 1,4-dihydro-2,3-quinoxalinedione and L under the solvothermal condition. 1 and 2 are similar in composition, but differ remarkably in structure. The coordination modes of Cu II, qdiol 2- and L are identical in both complexes. But the Cu I ions are two- and three-coordinated, and the Cl - ions are terminal and bridging, in 1 and 2, respectively, which are relevant to the significantly different C-H⋯Cl hydrogen bonding pattern of bpy and phen. The temperature variable magnetic susceptibilities show that 1 is paramagnetic and 2 is weakly antiferromagnetic. The complex impedance spectroscopic studies indicate that both 1 and 2 are semiconductors and 2 is more conducting.

  7. Mn/Cu(111): alloying, electronic and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Kralj, Marko; Krajinovic, Sanja; Pervan, Petar [Institute of Physics, Bijenicka 46, HR-10000 Zagreb (Croatia); Breinlich, Christian; Becker, Conrad; Wandelt, Klaus [Institut fuer Physikalische und Theoretische Chemie, Universitaet Bonn, Wegelerstr. 12, 53115 Bonn (Germany)

    2008-07-01

    Spin-split two-dimensional (2D) states which can, for instance, be realized in magnetically stabilized surface alloys, are of immense technological interest for new spintronic devices. For example, Mn/Cu(100)-c(2 x 2) is considered as a prototypical 2D magnetic alloy. We have studied the interaction of manganese with a Cu(111) surface using different surface sensitive techniques. While the electronic structure and perfectness of a periodic root-3 alloy were characterized by ARPES and LEED, the electronic characteristics of the surface occupied by single Mn atoms were studied by STM and STS. STS at low temperature indicates no observable Kondo-effect for single Mn atoms. Increasing the temperature, leads to incorporation of Mn atoms into and below the surface layer and the appearance of very specific surface defect structures. Formation of this surface alloy first leads to the quenching of the Cu(111) surface state. Only after annealing higher than 500 K, when Mn atoms are incorporated several layers deep, leading to complex changes in the LEED pattern, ARPES indicates the appearance of a modified surface state. All this seems to indicate none or very weak magnetic and spin-splitting effects for Mn/Cu(111).

  8. Magnetic thin film Fe ring structures and devices

    Science.gov (United States)

    Hou, Yufeng

    Magnetic thin film ring structures show distinct magnetic states and highly reproducible switching behavior, which makes them candidates for multiple magnetoelectronic and sensing devices. The magnetic states and switching behaviors of thin film ring structures are closely related to their physical properties such as the lateral size, thickness, width and the material anisotropy. In order to systematically study the magnetic properties of thin film ring structures, we use different techniques such as photolithography and electron-beam lithography to fabricate magnetic thin film Fe ring structures with different outer diameter (Dout), thickness (tFe) and inner-to-outer diameter ratio ( Din/Dout). The magnetization reversal processes of these Fe ring structures are studied using magneto-optical Kerr effect and magnetic force microscopy. To explain the magnetic behavior of the Fe ring structures observed in experiments, we use LLG micromagnetic simulation to model the domain configuration of the Fe ring during switching. The evolution of magnetic reversal behaviors in Fe ring structures is also explained by calculating the energy densities of vortex state, single-domain state and axial state with micromagnetic simulator. To control the magnetic switching behavior of the Fe ring structures, exchange bias interfacial coupling is introduced into the ring structure by growing a bilayer of IrMn/Fe in the ring structure. By studying the angular dependence of the hysteresis loop shift, we find that exchange bias induces a magnetic unidirectional anisotropy and a collinear magnetic uniaxial anisotropy in the ring structure. Exchange bias induced magnetic anisotropies cause anisotropic magnetic reversal modes in IrMn/Fe (10 nm) ring and a higher one-step to two-step transitional thickness in IrMn/Fe (x nm) ring structures. After study the magnetic properties of the Fe rings and exchange biased IrMn/Fe rings, we incorporate them into one ring shape magnetic tunneling junction

  9. Electronic and magnetic properties of UPdSn: the itinerant 5f electrons approach

    CERN Document Server

    Sandratskii, L M

    1997-01-01

    Density functional theory, modified to include spin-orbit coupling and an effective orbital field to simulate Hound's second rule, is applied to investigate the magnetic structure and electronic properties of the compound Upends. Our theoretical results are in overall good agreement with experiment. Thus both theory and experiment find the magnetic structure of Upends to be non collinear, the calculated magnetic U-moments being in very good agreement with the measurements. Also, the calculated density of states is found to simulate closely the photoemission spectrum and the very low experimental value of 5 mJ mol sup - sup 1 K sup - sup 2 for the specific heat gamma is reproduced reasonably well by the calculated value of 7.5 mJ mol sup - sup 1 K sup - sup 2. Furthermore, the interconnection of the magnetic structure with the crystal structure is investigated. Here theory and experiment agree concerning the planar non collinear antiferromagnetic configuration in the orthorhombic crystal structure and for the ...

  10. Electronic structure, magnetism and thermoelectricity in layered perovskites: Sr2SnMnO6 and Sr2SnFeO6

    Science.gov (United States)

    Khandy, Shakeel Ahmad; Gupta, Dinesh C.

    2017-11-01

    Layered structures especially perovskites have titanic potential for novel device applications and thanks to the multifunctional properties displayed in these materials. We forecast and justify the robust spin-polarized ferromagnetism in half-metallic Sr2SnFeO6 and semiconducting Sr2SnMnO6 perovskite oxides. Different approximation methods have been argued to put forward their physical properties. The intriguingly intricate electronic band structures favor the application of these materials in spintronics. The transport parameters like Seebeck coefficient, electrical and thermal conductivity, have been put together to establish their thermoelectric response. Finally, the layered oxides are found to switch their application as thermoelectric materials and hence, these concepts design the principles of the technologically desired thermoelectric and spin based devices.

  11. Electron transmission through a periodically driven graphene magnetic barrier

    Energy Technology Data Exchange (ETDEWEB)

    Biswas, R., E-mail: rbiswas.pkc@gmail.com [Department of Physics, P. K. College, Contai, Purba Medinipur, West Bengal – 721401 (India); Maiti, S. [Ajodhya Hills G.S.A.T High School, Ajodhya, Purulia, West Bengal – 723152 (India); Mukhopadhyay, S. [Purulia Zilla School, Dulmi Nadiha, Purulia, West Bengal – 723102 (India); Sinha, C. [Department of Physics, P. K. College, Contai, Purba Medinipur, West Bengal – 721401 (India); Department of Theoretical Physics, Indian Association for the Cultivation of Science, Jadavpur – 700032 (India)

    2017-05-10

    Electronic transport through graphene magnetic barriers is studied theoretically in presence of an external time harmonic scalar potential in the framework of non-perturbative Landau–Floquet Formalism. The oscillating field mostly suppresses the transmission for rectangular magnetic barrier structure and exhibits the Fano resonance for multiphoton processes due to the presence of bound state inside the barrier. While, for a pair of delta function barriers of larger separation, the oscillating potential suppresses the usual Fabry–Perot oscillations in the transmission and a new type of asymmetric Fano resonance is noted for smaller separation, occurring due to extended states between the barriers. - Highlights: • Tunnelling of the Dirac Fermions through oscillating pure magnetic barriers is reported for the first time. • The high energy transmission through a graphene magnetic barrier is suppressed by the application of time periodic modulation. • Suppression of the Fabry Perot transmission is noted due to the application of an external time harmonic potential. • Two kinds of the Fano resonances are noted in transmission through a pair of modulated δ-function magnetic barriers.

  12. Electronic structure of antibiotic erythromycin

    Science.gov (United States)

    Novak, Igor; Kovač, Branka

    2015-03-01

    The electronic structure of erythromycin A (ERYMA) molecule has been studied by UV photoelectron spectroscopy and assigned (in the low ionization energy region only) by empirical arguments. The two orbitals with highest energy (lowest ionization energy) are localized on the nitrogen of the desosamine sugar functional group and on the ester group of macrolide (lactone) ring. We discuss how these orbital energies can help to rationalize the known mode of binding of ERYMA to their biological receptors.

  13. Electronic structure of rare earth bismuthides

    CERN Document Server

    Drzyzga, M; Deniszczyk, J; Michalczewski, T

    2003-01-01

    The electronic structure of rare earth bismuthides - Gd sub 4 Bi sub 3 , Tb sub 4 Bi sub 3 and R sub 5 Bi sub 3 (R = Gd, Tb, Dy, Ho, Er) - has been investigated with use of x-ray and ultraviolet photoelectron spectroscopies and calculated with the tight-binding linear muffin-tin orbital method. The spectra simulated on the basis of ab initio results reproduce correctly the experimental ones. This enabled analysis of the character of the electronic states, their hybridization and influence on magnetic properties. The temperature dependence of the valence band photoemission of ferromagnetic Gd sub 4 Bi sub 3 and Tb sub 4 Bi sub 3 has been studied and compared to the results obtained with the spin-polarized, non-polarized and open core methods of calculation.

  14. Magnetic structures synthesized by controlled oxidative etching: Structural characterization and magnetic behavior

    Directory of Open Access Journals (Sweden)

    Álvaro de Jesús Ruíz-Baltazar

    Full Text Available A facile strategy for the fabrication Fe3O4 nanostructures at room temperature and with well-defined morphology is proposed. In this methodology, the iron precursors were reduced by sodium borohydride. Subsequently an oxidative etching process promotes the formation of Fe2O3 nanostructures. Magnetic measurements revealed a well-defined superparamagnetic behavior for the material. The Zero-Field-Cooled (ZFC and Field-Cooled (FC magnetization curves reveals that critical and blocking temperature were 24 and 350 °C respectively. The Fe3O4 nanostructures were characterized using aberration-corrected (Cs scanning transmission electron microscopy (STEM and energy dispersive spectroscopy (EDS. Additionally, Raman spectra support the Fe3O4 presence and corroborate the efficiency of the synthesis process to obtain magnetite. Keywords: Chemical synthesis, Fe3O4 nanoparticles, Structural characterization, Magnetic properties

  15. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Directory of Open Access Journals (Sweden)

    Jia-Jia Zheng

    2016-01-01

    Full Text Available Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn. Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  16. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Jia-Jia; Li, Qiao-Zhi; Dang, Jing-Shuang; Zhao, Xiang, E-mail: xzhao@mail.xjtu.edu.cn [Institute for Chemical Physics & Department of Chemistry, MOE Key Laboratory for Non-equilibrium Condensed Matter and Quantum Engineering, School of Science, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Wei-Wei [Research Center for Computational Science, Institute for Molecular Science, Okazaki, Aichi 444-8585 (Japan)

    2016-01-15

    Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn). Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  17. Feasibility of studying brain morphology in major depressive disorder with structural magnetic resonance imaging and clinical data from the electronic medical record: A pilot study

    Science.gov (United States)

    Hoogenboom, Wouter S.; Perlis, Roy H.; Smoller, Jordan W.; Zeng-Treitler, Qing; Gainer, Vivian S.; Murphy, Shawn N.; Churchill, Susanne E.; Kohane, Isaac S.; Shenton, Martha E.; Iosifescu, Dan V.

    2012-01-01

    For certain research questions related to long-term outcomes or to rare disorders, designing prospective studies is impractical or prohibitively expensive. Such studies could instead utilize clinical and magnetic resonance imaging data (MRI) collected as part of routine clinical care, stored in the electronic medical record (EMR). Using major depressive disorder (MDD) as a disease model, we examined the feasibility of studying brain morphology and associations with remission using clinical and MRI data exclusively drawn from the EMR. Advanced automated tools were used to select MDD patients and controls from the EMR who had brain MRI data, but no diagnosed brain pathology. MDD patients were further assessed for remission status by review of clinical charts. Twenty MDD patients (eight full-remitters, six partial-remitters, and six non-remitters), and fifteen healthy control subjects met all study criteria for advanced morphometric analyses. Compared to controls, MDD patients had significantly smaller right rostral-anterior cingulate volume, and level of non-remission was associated with smaller left hippocampus and left rostral-middle frontal gyrus volume. The use of EMR data for psychiatric research may provide a timely and cost-effective approach with the potential to generate large study samples reflective of the real population with the illness studied. PMID:23149041

  18. Structural, mechanical, electronic and magnetic properties of a new series of quaternary Heusler alloys CoFeMnZ (Z=Si, As, Sb): A first-principle study

    Energy Technology Data Exchange (ETDEWEB)

    Elahmar, M.H.; Rached, H.; Rached, D. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de SidiBel-Abbès, SidiBel-Abbès 22000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Lab, Department of Physics, Islamia College Peshawar, KPK (Pakistan); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Ahmed, W.K. [ERU, College of Engineering, United Arab Emirates University, Al Ain, Abu Dhabi (United Arab Emirates)

    2015-11-01

    The structural, mechanical, electronic and magnetic properties of the series of Heusler alloys CoFeMnZ (Z=Si, As, and Sb) have been investigated theoretically. The objective is to seek for stable half-metallic ferromagnets materials with Curie temperatures higher than room temperature. The series of CoFeMnZ (Z=Si, As and Sb) is found to exhibit half-metallic ferromagnetism with high magnetic moment and the localized moment in these magnetic compounds resides at the Mn atom. It has been observed that all our compounds have high Curie temperatures with high spin polarizations. - Highlights: • Density functional calculations for CoFeMnZ (Z=Si, As, Sb) compounds are performed. • Half-metallic ferromagnetism in CoFeMnZ (Z=Si, As, Sb) compounds is established. • The magnetic and mechanical properties for CoFeMnZ (Z=As, Sb) are studied for the first time. • The studied compounds possess high Curie temperatures with high spin polarizations.

  19. Electron vortex beams in a magnetic field and spin filter

    OpenAIRE

    Chowdhury, Debashree; Basu, Banasri; Bandyopadhyay, Pratul

    2015-01-01

    We investigate the propagation of electron vortex beams in a magnetic field. It is pointed out that when electron vortex beams carrying orbital angular momentum propagate in a magnetic field, the Berry curvature associated with the scalar electron moving in a cyclic path around the vortex line is modified from that in free space. This alters the spin-orbit interaction, which affects the propagation of nonparaxial beams. The electron vortex beams with tilted vortex lead to spin Hall effect in ...

  20. Magnetic and Structural Properties of Co5 Ge3 Nanoparticles

    Science.gov (United States)

    Salehi-Fashami, Mohammad; Deepchand, Vimal; Skomski, Ralph; Sellmyer, David J.; Hadjipanayis, George C.

    Magnetic semiconductor alloy nanostructures play a crucial role in advanced technologies due to their tunable band gaps and electronic properties. Among these magnetic semiconductor alloys, Co-Ge is important both scientifically and technologically. In this work, we studied the magnetic and transport properties of Co5Ge3 nanoparticles(NPs) fabricated by cluster-beam deposition. The NPs were characterized by X-ray powder diffraction and the results demonstrated that they had the same hexagonal structure P63/mm-type as in bulk.Transmission-electron-microscope observations revealed that the particles have a single crystalline structure with an average size of 8nm. Selected-area electron diffraction(SAED) confirmed the XRD data, showing clearly that the particles have the hexagonal structure mentioned above. High-resolution electron microscopy images show lattice fringes with spacing of 1.99A and 2.02A which correspond to the (102) and (110) superlattice reflections of the hexagonal ordered Co5Ge3 structure. Magnetic properties showed that these nanoparticles are ferromagnetic at room temperature as-compared to bulk samples that are paramagnetic at all temperatures. This magnetic behavior in Co-Ge nanoparticles indicates new size-controlled spin structures in confined nanosize systems. Work supported by DOE DE-FG02-04ERU4612 and DE-FG02-04ER46152.

  1. Investigation of electronic structure, magnetic properties and thermal properties of the new half-metallic ferromagnetic full-Heusler alloys Cr{sub 2}GdSi{sub 1−x}Ge{sub x}: An ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Asfour, I. [Laboratoire des matériaux magnétiques, Département de physique, Faculté des Sciences, Université Djillali LIABES, Sidi-Bel-Abbès 22000 (Algeria); Rached, H., E-mail: habib_rached@yahoo.fr [Laboratoire des matériaux magnétiques, Département de physique, Faculté des Sciences, Université Djillali LIABES, Sidi-Bel-Abbès 22000 (Algeria); Département de physique, Faculté des Sciences, Université Hassiba BenBouali Chlef, Chlef 02000 (Algeria); Benalia, S.; Rached, D. [Laboratoire des matériaux magnétiques, Département de physique, Faculté des Sciences, Université Djillali LIABES, Sidi-Bel-Abbès 22000 (Algeria)

    2016-08-15

    We have studied the structural, electronic, elastic, magnetic, thermal and thermodynamic properties of the quaternary Heusler alloys Cr{sub 2}GdSi{sub 1−x}Ge{sub x} (x = 0, 0.25, 0.5, 0.75, 1) with the linearized augmented plane wave method based on density functional theory and implemented in WIEN2K code. For exchange correlation potential, we have used the generalized gradient approximation (GGA) within the Perdew-Burke-Ernzerhof (PBE 96) parameterization. Our results provide a theoretical study for the mixed Heusler Cr{sub 2}GdSi{sub 1−x}Ge{sub x} (0 < x < 1) in which no experimental or theoretical data are currently available. In their equilibrium L2{sub 1} structure, all concentrations are magnetic and metallic. However, there is linear variation of the lattice parameter. The bulk modulus, the elastic constants and the Debye temperature was studied with variation of composition x of Ge. A regular solution model is used to investigate the thermodynamic stability, which are essentially shows a miscibility gap phase by calculating the critical temperatures for our alloys. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties. - Highlights: • Based on DFT, GGA calculations, Cr{sub 2}GdSi{sub 1−x}Ge{sub x} compound have been investigated. • Single and polycrystalline elastic parameters are predicted. • The electronic and magnetic structure reveals the HMF character of these compounds. • The thermodynamic and thermal properties are predicted.

  2. Spectroscopic perspective on the interplay between electronic and magnetic properties of magnetically doped topological insulators

    Science.gov (United States)

    Krieger, J. A.; Chang, Cui-Zu; Husanu, M.-A.; Sostina, D.; Ernst, A.; Otrokov, M. Â. M.; Prokscha, T.; Schmitt, T.; Suter, A.; Vergniory, M. Â. G.; Chulkov, E. Â. V.; Moodera, J. S.; Strocov, V. N.; Salman, Z.

    2017-11-01

    We combine low energy muon spin rotation (LE -μ SR ) and soft-x-ray angle-resolved photoemission spectroscopy (SX-ARPES) to study the magnetic and electronic properties of magnetically doped topological insulators, (Bi,Sb ) 2Te3 . We find that one achieves a full magnetic volume fraction in samples of (V/Cr ) x(Bi,Sb ) 2 -xTe3 at doping levels x ≳0.16 . The observed magnetic transition is not sharp in temperature indicating a gradual magnetic ordering. We find that the evolution of magnetic ordering is consistent with formation of ferromagnetic islands which increase in number and/or volume with decreasing temperature. Resonant ARPES at the V L3 edge reveals a nondispersing impurity band close to the Fermi level as well as V weight integrated into the host band structure. Calculations within the coherent potential approximation of the V contribution to the spectral function confirm that this impurity band is caused by V in substitutional sites. The implications of our results on the observation of the quantum anomalous Hall effect at mK temperatures are discussed.

  3. Microstructure characterization and magnetic properties of nano structured materials

    Energy Technology Data Exchange (ETDEWEB)

    Sun, X.C

    2000-07-01

    The present thesis deals with the unique microstructural properties and their novel magnetic properties of core-shell Ni-Ce nano composite particles, carbon encapsulated Fe, Co, and Ni nanoparticles and the nano crystallization behavior of typical ferromagnetic Fe{sub 78}Si{sub 9}B{sub 13} ribbons. These properties have intensively been investigated by high resolution transmission electron microscopy (HREM), X-ray diffraction (XRD), scanning electron microscopy (Sem), X-ray energy dispersive spectroscopy [eds.]; selected area electron diffraction pattern (SAED), Ft-IR, differential scanning calorimeter (DSC). In addition, magnetic moments measurements at different temperatures and applied fields have been performed by transmission Moessbauer spectroscopy, superconducting quantum interference device magnetometer (SQUID), and vibrating sample magnetometer (VSM). The present studies may provide the insights for the better understanding of the correlation between the unique microstructure and novel magnetic properties for several magnetic nano structured materials. (Author)

  4. Influence of Magnetic Field Decay on Electron Capture in Magnetars ...

    Indian Academy of Sciences (India)

    Cooper & Kaplan (2010) proposed a new heating mechanism in magnetar crusts. They argued that the magnetic pressure is compa- rable to electron degeneracy pressure in the magnetar crust, and magnetic pressure partially supports the crust against gravity. When the magnetic pressure decreases and the crust shrinks, ...

  5. Optimally segmented permanent magnet structures

    DEFF Research Database (Denmark)

    Insinga, Andrea Roberto; Bjørk, Rasmus; Smith, Anders

    2016-01-01

    We present an optimization approach which can be employed to calculate the globally optimal segmentation of a two-dimensional magnetic system into uniformly magnetized pieces. For each segment the algorithm calculates the optimal shape and the optimal direction of the remanent flux density vector......, with respect to a linear objective functional. We illustrate the approach with results for magnet design problems from different areas, such as a permanent magnet electric motor, a beam focusing quadrupole magnet for particle accelerators and a rotary device for magnetic refrigeration....

  6. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: First-principle study of native defects in CuScO2 and CuYO2

    Science.gov (United States)

    Fang, Zhi-Jie; Shi, Li-Jie; Liu, Yong-Hui

    2008-11-01

    This paper studies the electronic structure and native defects in transparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2(M = Sc, Y) is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

  7. Spatiotemporal evolution of electron characteristics in the electron diffusion region of magnetic reconnection: Implications for acceleration and heating

    Science.gov (United States)

    Shuster, J. R.; Chen, L.-J.; Hesse, M.; Argall, M. R.; Daughton, W.; Torbert, R. B.; Bessho, N.

    2015-04-01

    Based on particle-in-cell simulations of collisionless magnetic reconnection, the spatiotemporal evolution of electron velocity distributions in the electron diffusion region (EDR) is reported to illustrate how electrons are accelerated and heated. Approximately when the reconnection rate maximizes, electron distributions in the vicinity of the X line exhibit triangular structures with discrete striations and a temperature (Te) twice that of the inflow region. Te increases as the meandering EDR populations mix with inflowing electrons. As the distance from the X line increases within the electron outflow jet, the discrete populations swirl into arcs and gyrotropize by the end of the jet with Te about 3 times that of the X line. Two dominant processes increase Te and produce the spatially and temporally evolving EDR distributions: (1) electric field acceleration preferential to electrons which meander in the EDR for longer times and (2) cyclotron turning by the magnetic field normal to the reconnection layer.

  8. Magnetic structures and properties of vanadium diiodide.

    NARCIS (Netherlands)

    Kuindersma, S. R.; Haas, C.; Sanchez, J. P.; Al, R.

    1979-01-01

    Single-crystal measurements of the magnetic susceptibilities of VI2 show an anomaly at a crit. temp. of ∼14 K. This anomaly can be ascribed to a magnetic phase transition from a 120° structure to a collinear arrangement of the spins with a magnetic unit cell amagn = a√3, bmagn = 2 a and cmagn = 2 c.

  9. Electronic structure investigation of novel superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Buling, Anna

    2014-05-15

    The discovery of superconductivity in iron-based pnictides in 2008 gave rise to a high advance in the research of high-temperature superconductors. But up to now there is no generally admitted theory of the non-BCS mechanism of these superconductors. The electron and hole doped Ba122 (BaFe{sub 2}As{sub 2}) compounds investigated in this thesis are supposed to be suitable model systems for studying the electronic behavior in order to shed light on the superconducting mechanisms. The 3d-transition metal doped Ba122 compounds are investigated using the X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and X-ray magnetic circular dichroism (XMCD), while the completely hole doped K122 is observed using XPS. The experimental measurements are complemented by theoretical calculations. A further new class of superconductors is represented by the electride 12CaO*7Al{sub 2}O{sub 3}: Here superconductivity can be realized by electrons accommodated in the crystallographic sub-nanometer-sized cavities, while the mother compound is a wide band gap insulator. Electronic structure investigations, represented by XPS, XAS and resonant X-ray photoelectron spectroscopy (ResPES), carried out in this work, should help to illuminate this unconventional superconductivity and resolve a debate of competing models for explaining the existence of superconductivity in this compound.

  10. Electronic Structure of Lanthanide Scandates

    OpenAIRE

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2017-01-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron spectra simulated from first principles calculations using a combination of on-site hybrid and GGA+U methods were found to be in good agreement with experimental x-ray photoelectron spectra. From these results, the lanthanide scandate valence bands were determined to be...

  11. Molecular electronic-structure theory

    CERN Document Server

    Helgaker, Trygve; Olsen, Jeppe

    2014-01-01

    Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluati

  12. Electron-electron interactions in graphene field-induced quantum dots in a high magnetic field

    DEFF Research Database (Denmark)

    Orlof, A.; Shylau, Artsem; Zozoulenko, I. V.

    2015-01-01

    We study the effect of electron-electron interaction in graphene quantum dots defined by an external electrostatic potential and a high magnetic field. To account for the electron-electron interaction, we use the Thomas-Fermi approximation and find that electron screening causes the formation...

  13. Electron density studies on magnetic systems

    NARCIS (Netherlands)

    Boeije, M.F.J.

    2017-01-01

    In this thesis, the boundary conditions for the development of giant magnetocaloric materials
    are investigated. The magnetocaloric effect is found in magnetic materials, when
    they are subjected to an external magnetic field. This leads to abrupt magnetization
    changes that cause a

  14. General study on the crystal, electronic and band structures, the morphological characterization, and the magnetic properties of the Sr{sub 2}DyRuO{sub 6} complex perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Triana, C.A.; Landínez Téllez, D.A.; Roa-Rojas, J., E-mail: jroar@unal.edu.co

    2015-01-15

    A comprehensive investigation of the general properties of the Sr{sub 2}DyRuO{sub 6} complex perovskite was undertaken. Crystal structure characterization performed by X-ray diffraction measurements and Rietveld analysis allowed establishing that the material crystallizes in a distorted monoclinic perovskite-like structure belonging to the P2{sub 1}/n (#14) space group, with alternating distribution of Dy{sup 3} {sup +} (2c: 0, 0.5, 0) and Ru{sup 5} {sup +} (2d: 0.5, 0, 0). Because of the mismatch in the ionic radii, the DyO{sub 6} and RuO{sub 6} octahedra are forced to tilt around the cubic directions so as to optimize the Sr–O inter-atomic bond lengths. Morphological characterization carried out by scanning electron microscopy indicated a particle size D = 37.17 nm and an activation energy Q = 109.8 kJ/mol. Semi-quantitative compositional study, performed through energy-dispersive X-ray experiments, corroborated that the pure phase of the Sr{sub 2}DyRuO{sub 6} was correctly obtained. Magnetic properties determined from the fit of the Curie–Weiss law to the curves of magnetic susceptibility as a function of temperature showed that Sr{sub 2}DyRuO{sub 6} exhibits an antiferromagnetic-like behavior at low temperatures as a consequence of a magnetic transition at T = 38 K. Data collected with respect to the field dependence of the magnetization showed the existence of a weak ferromagnetic moment relationship with antiferromagnetic-like behavior. Density functional theory allowed establishing the optimum electronic structure for Sr{sub 2}DyRuO{sub 6}, and the study of the density of states showed that Dy{sup 3} {sup +} and Ru{sup 5} {sup +} are responsible for the magnetic character of the compound, with the prediction that at T = 0 K it behaves as a half-metallic material. The spin magnetic moment of the cell is close to 16 μ{sub B}, and the integer number of Bohr magneton is a signature of half-metallic character. Evolution of crystal structure at high

  15. Magneto-Optic Kerr Effect in a Magnetized Electron Gun

    Science.gov (United States)

    Hardy, Benjamin; Grames, Joseph; CenterInjectors; Sources Team

    2016-09-01

    Magnetized electron sources have the potential to improve ion beam cooling efficiency. At the Gun Test Stand at Jefferson Lab, a solenoid magnet will be installed adjacent to the photogun to magnetize the electron beam. Due to the photocathode operating in a vacuum chamber, measuring and monitoring the magnetic field at the beam source location with conventional probes is impractical. The Magneto-Optical Kerr Effect (MOKE) describes the change on polarized light by reflection from a magnetized surface. The reflection from the surface may alter the polarization direction, ellipticity, or intensity, and depends linearly upon the surface magnetization of the sample. By replacing the photocathode with a magnetized sample and reflecting polarized light from the sample surface, the magnetic field at the beam source is inferred. A controlled MOKE system has been assembled to test the magnetic field. Calibration of the solenoid magnet is performed by comparing the MOKE signal with magnetic field measurements. The apparatus will provide a description of the field at electron beam source. The report summarizes the method and results of controlled tests and calibration of the MOKE sample with the solenoid magnet field measurements. This work is supported by the National Science Foundation, Research Experience for Undergraduates Award 1359026 and the Department of Energy, Laboratory Directed Research and Development Contract DE-AC05-06OR23177.

  16. First-principles electronic theory of non-collinear magnetic order in transition-metal nanowires

    OpenAIRE

    Tanveer, Muhammad

    2014-01-01

    The structural, electronic and magnetic properties of one-dimensional 3d transition-metal (TM) monoatomic chains having linear, zigzag and ladder geometries are investigated in the frame-work of first-principles density-functional theory. The stability of long-range magnetic order along the nanowires is determined by computing the corresponding frozen-magnon dispersion relations as a function of the 'spin-wave' vector q. First, we show that the ground-state magnetic orders...

  17. Electromagnetic solitary pulses in a magnetized electron-positron plasma.

    Science.gov (United States)

    Shukla, P K; Eliasson, B; Stenflo, L

    2011-09-01

    A theory for large amplitude compressional electromagnetic solitary pulses in a magnetized electron-positron (e-p) plasma is presented. The pulses, which propagate perpendicular to the external magnetic field, are associated with the compression of the plasma density and the wave magnetic field. Here the solitary wave magnetic field pressure provides the restoring force, while the inertia comes from the equal mass electrons and positrons. The solitary pulses are formed due to a balance between the compressional wave dispersion arising from the curl of the inertial forces in Faraday's law and the nonlinearities associated with the divergence of the electron and positron fluxes, the nonlinear Lorentz forces, the advection of the e-p fluids, and the nonlinear plasma current densities. The compressional solitary pulses can exist in a well-defined speed range above the Alfvén speed. They can be associated with localized electromagnetic field excitations in magnetized laboratory and space plasmas composed of electrons and positrons.

  18. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.

    2017-11-01

    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  19. Neutrino-electron scattering in a dense strongly magnetized plasma

    Directory of Open Access Journals (Sweden)

    Kuznetsov Alexander

    2017-01-01

    Full Text Available We investigate the process of neutrino-electron scattering in a dense plasma and magnetic field of arbitrary strength, where electrons can occupy the states corresponding to excited Landau levels. We calculate the total probability of this process, summarized over all initial states of the plasma electrons which is only physically meaningful. Possible astrophysical manifestations of the process are briefly discussed.

  20. Electron transport in carbon tetrafluoride along a magnetically neutral plane between constant gradient antiparallel magnetic fields

    OpenAIRE

    Sugawara, Hirotake; Sakai, Yosuke

    2008-01-01

    Electron motion in CF4 at 0.67 Pa under crossed electric (E) and magnetic (B) fields was simulated by a Monte Carlo method to investigate fundamental properties of electron transport in neutral loop discharge plasmas for dry etching. As a simplified model of the electron path in the plasma, a magnetically neutral plane was assumed between linearly gradient antiparallel B fields, and a uniform E field was applied along the neutral plane perpendicularly to the B fields. The electron behavio...

  1. Ultrafast nanoscale magnetic switching via intense picosecond electron bunches

    Science.gov (United States)

    Schäffer, A. F.; Dürr, H. A.; Berakdar, J.

    2017-08-01

    The magnetic field associated with a picosecond intense electron pulse is shown to switch locally the magnetization of extended films and nanostructures and to ignite locally spin waves excitations. Also topologically protected magnetic textures such as skyrmions can be imprinted swiftly in a sample with a residual Dzyaloshinskii-Moriya spin-orbital coupling. Characteristics of the created excitations such as the topological charge or the width of the magnon spectrum can be steered via the duration and the strength of the electron pulses. The study points to a possible way for a spatiotemporally controlled generation of magnetic and skyrmionic excitations.

  2. Synthesis, structure, thermal, transport and magnetic properties of VN ceramics

    Czech Academy of Sciences Publication Activity Database

    Huber, Š.; Jankovský, O.; Sedmidubský, D.; Luxa, J.; Klimová, K.; Hejtmánek, Jiří; Sofer, Z.

    2016-01-01

    Roč. 42, č. 16 (2016), s. 18779-18784 ISSN 0272-8842 R&D Projects: GA ČR GA13-20507S Institutional support: RVO:68378271 Keywords : vanadium mononitride * phase transition * electronic structure * heat capacity * transport properties Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.986, year: 2016

  3. Plasma electron observations in the vicinity of magnetic holes

    Science.gov (United States)

    King, J. H.; Ogilvie, K. W.; Behannon, K. W.

    1979-01-01

    In the present study, 14 events of interplanetary magnetic field dips are identified. Eleven of these are found to be associated with significant enhancements in the flux of electrons of energies of approximately 100 eV. Five (of the eleven) are characterized by significant changes in the magnetic field direction, and six are not. Thus, even though an electron enhancement is usually seen at a dip, the enhancement need not be always associated with magnetic reconnection, for which a directional change is essential. It appears that some events involve local acceleration, possibly the results of reconnection, while others may involve electrons injected onto the field line at a remote point.

  4. Simulations of space charge neutralization in a magnetized electron cooler

    Energy Technology Data Exchange (ETDEWEB)

    Gerity, James [Texas A-M; McIntyre, Peter M. [Texas A-M; Bruhwiler, David Leslie [RadiaSoft, Boulder; Hall, Christopher [RadiaSoft, Boulder; Moens, Vince Jan [Ecole Polytechnique, Lausanne; Park, Chong Shik [Fermilab; Stancari, Giulio [Fermilab

    2017-02-02

    Magnetized electron cooling at relativistic energies and Ampere scale current is essential to achieve the proposed ion luminosities in a future electron-ion collider (EIC). Neutralization of the space charge in such a cooler can significantly increase the magnetized dynamic friction and, hence, the cooling rate. The Warp framework is being used to simulate magnetized electron beam dynamics during and after the build-up of neutralizing ions, via ionization of residual gas in the cooler. The design follows previous experiments at Fermilab as a verification case. We also discuss the relevance to EIC designs.

  5. Finite Gyroradius Effects in the Electron Outflow of Asymmetric Magnetic Reconnection

    Science.gov (United States)

    Norgren, C.; Graham, D. B.; Khotyaintsev, Yu. V.; Andre, M.; Vaivads, A.; Chen, Li-Jen; Lindqvist, P.-A.; Marklund, G. T.; Ergun, R. E.; Magnes, W.; hide

    2016-01-01

    We present observations of asymmetric magnetic reconnection showing evidence of electron demagnetization in the electron outflow. The observations were made at the magnetopause by the four Magnetospheric Multiscale (MMS) spacecraft, separated by approximately 15 km. The reconnecting current sheet has negligible guide field, and all four spacecraft likely pass close to the electron diffusion region just south of the X line. In the electron outflow near the X line, all four spacecraft observe highly structured electron distributions in a region comparable to a few electron gyroradii. The distributions consist of a core with T(sub parallel) greater than T(sub perpendicular) and a nongyrotropic crescent perpendicular to the magnetic field. The crescents are associated with finite gyroradius effects of partly demagnetized electrons. These observations clearly demonstrate the manifestation of finite gyroradius effects in an electron-scale reconnection current sheet.

  6. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene

    OpenAIRE

    Bi-Ru Wu; Chih-Kai Yang

    2015-01-01

    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate...

  7. Electron transport in argon in crossed electric and magnetic fields

    Science.gov (United States)

    Ness; Makabe

    2000-09-01

    An investigation of electron transport in argon in the presence of crossed electric and magnetic fields is carried out over a wide range of values of electric and magnetic field strengths. Values of mean energy, ionization rate, drift velocity, and diffusion tensor are reported here. Two unexpected phenomena arise; for certain values of electric and magnetic field we find regions where the swarm mean energy decreases with increasing electric fields for a fixed magnetic field and regions where swarm mean energy increases with increasing magnetic field for a fixed electric field.

  8. Magnetic, Structural, and Particle Size Analysis of Single- and Multi-Core Magnetic Nanoparticles

    DEFF Research Database (Denmark)

    Ludwig, Frank; Kazakova, Olga; Barquin, Luis Fernandez

    2014-01-01

    We have measured and analyzed three different commercial magnetic nanoparticle systems, both multi-core and single-core in nature, with the particle (core) size ranging from 20 to 100 nm. Complementary analysis methods and same characterization techniques were carried out in different labs...... and the results are compared with each other. The presented results primarily focus on determining the particle size—both the hydrodynamic size and the individual magnetic core size—as well as magnetic and structural properties. The used analysis methods include transmission electron microscopy, static...

  9. Magnetic and electronic transport properties of Pr5Ge4 compound

    Science.gov (United States)

    Yang, H. F.; Rao, G. H.; Liu, G. Y.; Ouyang, Z. W.; Feng, X. M.; Liu, W. F.; Chu, W. G.; Liang, J. K.

    2003-07-01

    The magnetic and electronic transport properties of the compound Pr5Ge4 were investigated by means of magnetic and electrical resistivity measurements. The results indicate that for the compound Pr5Ge4 there are two magnetic transitions at TIC = 25 K and TIIC = 41 K in a low field of 500 Oe. In analogy to Nd5Ge4 compound, the magnetic structure of Pr5Ge4 may be a canted one, which can be induced by a competition between nearest-neighbor Pr-Pr ferromagnetic (FM) and Pr-Pr antiferromagnetic (AFM) exchange interactions. The main contribution to the electrical resistivity of Pr5Ge4 is the scattering of conduction electrons on localized magnetic moments. A large magnetoresistance (ρ/ρ) was observed (about 25% at 24 K and 15% at 40 K) in the presence of a magnetic field of 50 kOe.

  10. Magnetic field effects in electron systems with imperfect nesting

    Science.gov (United States)

    Sboychakov, A. O.; Rakhmanov, A. L.; Kugel, K. I.; Rozhkov, A. V.; Nori, Franco

    2017-01-01

    We analyze the effects of an applied magnetic field on the phase diagram of a weakly correlated electron system with imperfect nesting. The Hamiltonian under study describes two bands: electron and hole ones. Both bands have spherical Fermi surfaces, whose radii are slightly mismatched due to doping. These types of models are often used in the analysis of magnetic states in chromium and its alloys, superconducting iron pnictides, AA-type bilayer graphene, borides, etc. At zero magnetic field, the uniform ground state of the system turns out to be unstable against electronic phase separation. The applied magnetic field affects the phase diagram in several ways. In particular, the Zeeman term stabilizes new antiferromagnetic phases. It also significantly shifts the boundaries of inhomogeneous (phase-separated) states. At sufficiently high fields, the Landau quantization gives rise to oscillations of the order parameters and of the Néel temperature as a function of the magnetic field.

  11. Influence of electron beam irradiation on electrical, structural, magnetic and thermal properties of Pr{sub 0.8}Sr{sub 0.2}MnO{sub 3} manganites

    Energy Technology Data Exchange (ETDEWEB)

    Christopher, Benedict [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Rao, Ashok, E-mail: ashokanu_rao@rediffmail.com [Department of Physics, Manipal Institute of Technology, Manipal University, Manipal 576104 (India); Petwal, Vikash Chandra; Verma, Vijay Pal; Dwivedi, Jishnu [Industrial Accelerator Section, PSIAD, Raja Ramanna Centre for Advanced Technology, Indore 452012, M.P. (India); Lin, W.J. [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China); Kuo, Y.-K., E-mail: ykkuo@mail.ndhu.edu.tw [Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan (China)

    2016-12-01

    In this communication, the effect of electron beam (EB) irradiation on the structural, electrical transport and thermal properties of Pr{sub 0.8}Sr{sub 0.2}MnO{sub 3} manganites has been investigated. Rietveld refinement of XRD data reveals that all samples are single phased with orthorhombic distorted structure (Pbnm). It is observed that the orthorhombic deformation increases with EB dosage. The Mn–O–Mn bond angle is found to increase with increase in EB dosage, presumably due to strain induced by these irradiations. Analysis on the measured electrical resistivity data indicates that the small polaron hopping model is operative in the high temperature region for pristine as well as EB irradiated samples. The electrical resistivity in the entire temperature region has been successfully fitted with the phenomenological percolation model which is based on phase segregation of ferromagnetic metallic clusters and paramagnetic insulating regions. The Seebeck coefficient (S) of the pristine as well as the irradiated samples exhibit positive values, indicating that holes is the dominant charge carriers. The analysis of Seebeck coefficient data confirms that the small polaron hopping mechanism governs the thermoelectric transport in the high temperature region. In addition, Seebeck coefficient data also is well fitted with the phenomenological percolation model. The behavior in thermal conductivity at the transition is ascribed to the local anharmonic distortions associated with small polarons. Specific heat measurement indicates that electron beam irradiation enhances the magnetic inhomogeneity of the system.

  12. Structure and magnetism in novel group IV element-based magnetic materials

    Energy Technology Data Exchange (ETDEWEB)

    Tsui, Frank [Univ. of North Carolina, Chapel Hill, NC (United States)

    2013-08-14

    The project is to investigate structure, magnetism and spin dependent states of novel group IV element-based magnetic thin films and heterostructures as a function of composition and epitaxial constraints. The materials systems of interest are Si-compatible epitaxial films and heterostructures of Si/Ge-based magnetic ternary alloys grown by non-equilibrium molecular beam epitaxy (MBE) techniques, specifically doped magnetic semiconductors (DMS) and half-metallic Heusler alloys. Systematic structural, chemical, magnetic, and electrical measurements are carried out, using x-ray microbeam techniques, magnetotunneling spectroscopy and microscopy, and magnetotransport. The work is aimed at elucidating the nature and interplay between structure, chemical order, magnetism, and spin-dependent states in these novel materials, at developing materials and techniques to realize and control fully spin polarized states, and at exploring fundamental processes that stabilize the epitaxial magnetic nanostructures and control the electronic and magnetic states in these complex materials. Combinatorial approach provides the means for the systematic studies, and the complex nature of the work necessitates this approach.

  13. Electron-Scale Measurements of Magnetic Reconnection in Space

    Science.gov (United States)

    Burch, J. L.; Torbert, R. B.; Phan, T. D.; Chen, L.-J.; Moore, T. E.; Ergun, R. E.; Eastwood, J. P.; Gershman, D. J.; Cassak, P. A.; Argall, M. R.; hide

    2016-01-01

    Magnetic reconnection is a fundamental physical process in plasmas whereby stored magnetic energy is converted into heat and kinetic energy of charged particles. Reconnection occurs in many astrophysical plasma environments and in laboratory plasmas. Using measurements with very high time resolution, NASA's Magnetospheric Multiscale (MMS) mission has found direct evidence for electron demagnetization and acceleration at sites along the sunward boundary of Earth's magnetosphere where the interplanetary magnetic field reconnects with the terrestrial magnetic field. We have (i) observed the conversion of magnetic energy to particle energy; (ii) measured the electric field and current, which together cause the dissipation of magnetic energy; and (iii) identified the electron population that carries the current as a result of demagnetization and acceleration within the reconnection diffusion/dissipation region.

  14. Electron Scattering on a Magnetic Skyrmion in the Nonadiabatic Approximation.

    Science.gov (United States)

    Denisov, K S; Rozhansky, I V; Averkiev, N S; Lähderanta, E

    2016-07-08

    We present a theory of electron scattering on a magnetic Skyrmion for the case when the exchange interaction is moderate so that the adiabatic approximation and the Berry phase approach are not applicable. The theory explains the appearance of a topological Hall current in the systems with magnetic Skyrmions, the special importance of which is its applicability to dilute magnetic semiconductors with a weak exchange interaction.

  15. Conditional electron confinement in graphene via smooth magnetic fields

    Science.gov (United States)

    Le, Dai-Nam; Le, Van-Hoang; Roy, Pinaki

    2018-02-01

    In this article we discuss confinement of electrons in graphene via smooth magnetic fields which are finite everywhere on the plane. We shall consider two types of magnetic fields leading to systems which are conditionally exactly solvable and quasi exactly solvable. The bound state energies and wavefunctions in both cases have been found exactly.

  16. Electron energy distributions in a magnetized inductively coupled plasma

    Energy Technology Data Exchange (ETDEWEB)

    Song, Sang-Heon, E-mail: ssongs@umich.edu, E-mail: Sang-Heon.Song@us.tel.com [Department of Nuclear Engineering and Radiological Sciences, University of Michigan, 2355 Bonisteel Boulevard, Ann Arbor, Michigan 48109-2104 (United States); Yang, Yang, E-mail: yang-yang@amat.com [Applied Materials Inc., 974 E. Arques Avenue, M/S 81312, Sunnyvale, California 94085 (United States); Chabert, Pascal, E-mail: pascal.chabert@lpp.polytechnique.fr [LPP, CNRS, Ecole Polytechnique, UPMC, Paris XI, 91128 Palaiseau (France); Kushner, Mark J., E-mail: mjkush@umich.edu [Department of Electrical Engineering and Computer Science, University of Michigan, 1301 Beal Avenue, Ann Arbor, Michigan 48109-2122 (United States)

    2014-09-15

    Optimizing and controlling electron energy distributions (EEDs) is a continuing goal in plasma materials processing as EEDs determine the rate coefficients for electron impact processes. There are many strategies to customize EEDs in low pressure inductively coupled plasmas (ICPs), for example, pulsing and choice of frequency, to produce the desired plasma properties. Recent experiments have shown that EEDs in low pressure ICPs can be manipulated through the use of static magnetic fields of sufficient magnitudes to magnetize the electrons and confine them to the electromagnetic skin depth. The EED is then a function of the local magnetic field as opposed to having non-local properties in the absence of the magnetic field. In this paper, EEDs in a magnetized inductively coupled plasma (mICP) sustained in Ar are discussed with results from a two-dimensional plasma hydrodynamics model. Results are compared with experimental measurements. We found that the character of the EED transitions from non-local to local with application of the static magnetic field. The reduction in cross-field mobility increases local electron heating in the skin depth and decreases the transport of these hot electrons to larger radii. The tail of the EED is therefore enhanced in the skin depth and depressed at large radii. Plasmas densities are non-monotonic with increasing pressure with the external magnetic field due to transitions between local and non-local kinetics.

  17. Magnetism and Structure in Functional Materials

    CERN Document Server

    Planes, Antoni; Saxena, Avadh

    2005-01-01

    Magnetism and Structure in Functional Materials addresses three distinct but related topics: (i) magnetoelastic materials such as magnetic martensites and magnetic shape memory alloys, (ii) the magnetocaloric effect related to magnetostructural transitions, and (iii) colossal magnetoresistance (CMR) and related magnanites. The goal is to identify common underlying principles in these classes of materials that are relevant for optimizing various functionalities. The emergence of apparently different magnetic/structural phenomena in disparate classes of materials clearly points to a need for common concepts in order to achieve a broader understanding of the interplay between magnetism and structure in this general class of new functional materials exhibiting ever more complex microstructure and function. The topic is interdisciplinary in nature and the contributors correspondingly include physicists, materials scientists and engineers. Likewise the book will appeal to scientists from all these areas.

  18. Structure and dynamics of magnetic nanoparticles

    DEFF Research Database (Denmark)

    Clausen, K.N.; Bødker, F.; Hansen, M.F.

    2000-01-01

    In this paper we present X-ray and neutron diffraction data illustrating aspects of crystal and magnetic structures of ferromagnetic alpha-Fe and antiferromagnetic NiO nanoparticles, as well as inelastic neutron scattering studies of the magnetic fluctuations in NiO and in canted antiferromagnetic...

  19. Structural, magnetic, and electronic properties of GdTiO{sub 3} Mott insulator thin films grown by pulsed laser deposition

    Energy Technology Data Exchange (ETDEWEB)

    Grisolia, M. N.; Bruno, F. Y.; Sando, D.; Jacquet, E.; Barthélémy, A.; Bibes, M., E-mail: manuel.bibes@thalesgroup.com [Unité Mixte de Physique, CNRS-Thales, 1 Av. Augustin Fresnel, Campus de l' Ecole Polytechnique, 91120 Palaiseau, France and Université Paris-Sud, 91405 Orsay (France); Zhao, H. J. [Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Laboratory of Dielectric Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chen, X. M. [Laboratory of Dielectric Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Bellaiche, L. [Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas 72701 (United States)

    2014-10-27

    We report on the optimization process to synthesize epitaxial thin films of GdTiO{sub 3} on SrLaGaO{sub 4} substrates by pulsed laser deposition. Optimized films are free of impurity phases and are fully strained. They possess a magnetic Curie temperature T{sub C} = 31.8 K with a saturation magnetization of 4.2 μ{sub B} per formula unit at 10 K. Transport measurements reveal an insulating response, as expected. Optical spectroscopy indicates a band gap of ∼0.7 eV, comparable to the bulk value. Our work adds ferrimagnetic orthotitanates to the palette of perovskite materials for the design of emergent strongly correlated states at oxide interfaces using a versatile growth technique such as pulsed laser deposition.

  20. Electronic structure of InAs/GaAs self-assembled quantum dots studied by high-excitation luminescence in magnetic fields up to 73 T

    Energy Technology Data Exchange (ETDEWEB)

    Smirnov, D.; Raymond, S.; Studenikin, S.; Babinski, A.; Leotin, J.; Frings, P.; Potemski, M.; Sachrajda, A

    2004-04-30

    We report on high-excitation photoluminescence (PL) measurements of an ensemble of InAs/GaAs self-assembled quantum dots with large inter-shell spacing (75 meV) in magnetic fields up to 73 T. The PL spectra show a complex picture of levels splitting and crossings. A simple two-band single-particle model provides a good approximation to explain the observed magneto-PL spectra.

  1. Electronic structure of nitrides PuN and UN

    Energy Technology Data Exchange (ETDEWEB)

    Lukoyanov, A. V., E-mail: lukoyanov@imp.uran.ru; Anisimov, V. I. [Russian Academy of Sciences, Mikheev Institute of Metal Physics, Ural Branch (Russian Federation)

    2016-11-15

    The electronic structure of uranium and plutonium nitrides in ambient conditions and under pressure is investigated using the LDA + U + SO band method taking into account the spin–orbit coupling and the strong correlations of 5f electrons of actinoid ions. The parameters of these interactions for the equilibrium cubic structure are calculated additionally. The application of pressure reduces the magnetic moment in PuN due to predominance of the f{sup 6} configuration and the jj-type coupling. An increase in the occupancy of the 5f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN{sub x} β phase (La{sub 2}O{sub 3}-type structure). The theoretical results are in good agreement with the available experimental data.

  2. Vlasov simulations of electron hole dynamics in inhomogeneous magnetic field

    Science.gov (United States)

    Kuzichev, Ilya; Vasko, Ivan; Agapitov, Oleksiy; Mozer, Forrest; Artemyev, Anton

    2017-04-01

    Electron holes (EHs) or phase space vortices are solitary electrostatic waves existing due to electrons trapped within EH electrostatic potential. Since the first direct observation [1], EHs have been widely observed in the Earth's magnetosphere: in reconnecting current sheets [2], injection fronts [3], auroral region [4], and many other space plasma systems. EHs have typical spatial scales up to tens of Debye lengths, electric field amplitudes up to hundreds of mV/m and propagate along magnetic field lines with velocities of about electron thermal velocity [5]. The role of EHs in energy dissipation and supporting of large-scale potential drops is under active investigation. The accurate interpretation of spacecraft observations requires understanding of EH evolution in inhomogeneous plasma. The critical role of plasma density gradients in EH evolution was demonstrated in [6] using PIC simulations. Interestingly, up to date no studies have addressed a role of magnetic field gradients in EH evolution. In this report, we use 1.5D gyrokinetic Vlasov code to demonstrate the critical role of magnetic field gradients in EH dynamics. We show that EHs propagating into stronger (weaker) magnetic field are decelerated (accelerated) with deceleration (acceleration) rate dependent on the magnetic field gradient. Remarkably, the reflection points of decelerating EHs are independent of the average magnetic field gradient in the system and depend only on the EH parameters. EHs are decelerated (accelerated) faster than would follow from the "quasi-particle" concept assuming that EH is decelerated (accelerated) entirely due to the mirror force acting on electrons trapped within EH. We demonstrate that EH propagation in inhomogeneous magnetic fields results in development of a net potential drop along an EH, which depends on the magnetic field gradient. The revealed features will be helpful for interpreting spacecraft observations and results of advanced particle simulations. In

  3. Electron Liquids in Semiconductor Quantum Structures

    Energy Technology Data Exchange (ETDEWEB)

    Aron Pinczuk

    2009-05-25

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  4. Interface structure and magnetism of magnetic tunnel junctions with a Co2 MnSi electrode

    Science.gov (United States)

    Schmalhorst, J.; Kämmerer, S.; Sacher, M.; Reiss, G.; Hütten, A.; Scholl, A.

    2004-07-01

    Magnetic tunnel junctions with a magnetically soft Heusler-alloy electrode ( Co2 MnSi/Al+oxidation+in situ annealing/ Co7 Fe3 / Mn83 Ir17 ) and a maximal tunnel magnetoresistance effect of 86% at 10 K/10 mV are investigated with respect to their structural and magnetic properties at the lower barrier interface by electron and x-ray absorption spectroscopy. A plasma-oxidation-induced Mn/Si segregation and oxide formation at the barrier interface is found, which results in a strongly increased area-resistance product of the junctions, because of an enlarged barrier thickness. For Co2 MnSi thickness equal to 8 nm or larger, ferromagnetic order of Mn and Co spins at the interface is induced by annealing; simultaneously, atomic ordering at the interface is observed. The influence of the structural and magnetic interface properties on the temperature-dependent transport properties of the junctions is discussed.

  5. Modelling coronal electron density and temperature profiles based on solar magnetic field observations

    Science.gov (United States)

    Rodríguez Gómez, J. M.; Antunes Vieira, L. E.; Dal Lago, A.; Palacios, J.; Balmaceda, L. A.; Stekel, T.

    2017-10-01

    The density and temperature profiles in the solar corona are complex to describe, the observational diagnostics is not easy. Here we present a physics-based model to reconstruct the evolution of the electron density and temperature in the solar corona based on the configuration of the magnetic field imprinted on the solar surface. The structure of the coronal magnetic field is estimated from Potential Field Source Surface (PFSS) based on magnetic field from both observational synoptic charts and a magnetic flux transport model. We use an emission model based on the ionization equilibrium and coronal abundances from CHIANTI atomic database 8.0. The preliminary results are discussed in details.

  6. Electronic structure of pesticides: 1. Organochlorine insecticides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Kovac, Branka [Physical Chemistry Division, ' R. Boskovic' Institute, HR-10000 Zagreb (Croatia)

    2011-11-15

    Highlights: {yields} Electronic structure of several organochlorine insecticides has been determined by UV photoelectron spectroscopy and high-level ab initio calculations. {yields} The electronic structure obtained from spectra has been related to their biological activity. {yields} The molecular modes of binding to appropriate receptors are rationalized in view of the molecule's electronic structure and conformational flexibility. - Abstract: The electronic structures of six organochlorine insecticides: {gamma}-lindane (I), aldrin (II), dieldrin (III), DDD (IV), DDE (V) and DDT (VI) have been investigated by UV photoelectron spectroscopy (UPS), quantum chemical calculations and comparison with molecular modelling studies. Their electronic and molecular structures are discussed in order to rationalize their biological activity. In this work we relate the biological activity of these insecticides to their experimentally observed electronic and molecular structures.

  7. The spin structure of magnetic nanoparticles and in magnetic nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Disch, Sabrina

    2011-09-26

    The present thesis provides an extensive and original contribution to the investigation of magnetic nanoparticles regarding synthesis and structural characterization using advanced scattering methods in all length scales between the atomic and mesoscopic size range. Particular emphasis is on determination of the magnetic structure of single nanoparticles as well as preparation and characterization of higher dimensional assemblies thereof. The unique physical properties arising from the finite size of magnetic nanoparticles are pronounced for very small particle sizes. With the aim of preparing magnetic nanoparticles suitable for investigation of such properties, a micellar synthesis route for very small cobalt nanoparticles is explored. Cobalt nanoparticles with diameters of less than 3 nm are prepared and characterized, and routes for variation of the particle size are developed. The needs and limitations of primary characterization and handling of such small and oxidation-sensitive nanoparticles are highlighted and discussed in detail. Comprehensive structural and magnetic characterization is performed on iron oxide nanoparticles of {proportional_to} 10 nm in diameter. Particle size and narrow size distribution are determined with high precision. Investigation of the long range and local atomic structure reveals a particle size dependent magnetite - maghemite structure type with lattice distortions induced at the particle surface. The spatial magnetization distribution within these nanoparticles is determined to be constant in the particle core with a decrease towards the particle surface, thus indicating a magnetic dead layer or spin canting close to the surface. Magnetically induced arrangements of such nanoparticles into higher dimensional assemblies are investigated in solution and by deposition of long range ordered mesocrystals. Both cases reveal a strong dependence of the found structures on the nanoparticle shape (spheres, cubes, and heavily truncated

  8. DFT modeling of the electronic and magnetic structures and chemical bonding properties of intermetallic hydrides; Modelisation au sein de la DFT des proprietes des structures electronique et magnetique et de liaison chimique des Hydrures d'Intermetalliques

    Energy Technology Data Exchange (ETDEWEB)

    Al Alam, A.F.

    2009-06-15

    This thesis presents an ab initio study of several classes of intermetallics and their hydrides. These compounds are interesting from both a fundamental and an applied points of view. To achieve this aim two complementary methods, constructed within the DFT, were chosen: (i) pseudo potential based VASP for geometry optimization, structural investigations and electron localization mapping (ELF), and (ii) all-electrons ASW method for a detailed description of the electronic structure, chemical bonding properties following different schemes as well as quantities depending on core electrons such as the hyperfine field. A special interest is given with respect to the interplay between magneto-volume and chemical interactions (metal-H) effects within the following hydrided systems: binary Laves (e.g. ScFe{sub 2}) and Haucke (e.g. LaNi{sub 5}) phases on one hand, and ternary cerium based (e.g. CeRhSn) and uranium based (e.g. U{sub 2}Ni{sub 2}Sn) alloys on the other hand. (author)

  9. Switch 'on' and 'off' ferromagnetic ordering through the induction and removal of oxygen vacancies and carriers in doped ZnO: A magnetization and electronic structure study

    Energy Technology Data Exchange (ETDEWEB)

    Singhal, R.K.; Samariya, A.; Dolia, S.N. [Department of Physics, University of Rajasthan, Jaipur 302004 (India); Kumar, S. [Department of Physics, ML Sukhadia University, Udaipur 313002 (India); Xing, Y.T.; Saitovitch, Elisa B. [CBPF, Rua Dr. Xavier Sigaud 150, Rio de Janeiro (Brazil); Deshpande, U.P.; Shripathi, T. [UGC-DAE CSR, University Campus, Indore 452001 (India)

    2010-10-15

    The electronic structure and magnetic properties of cobalt-doped (7.5%) and manganese co-doped (2.5%) ZnO polycrystalline samples have been investigated to understand the mechanism of room temperature ferromagnetism (RTFM) in dilute magnetic semiconductors. The samples in powder form were annealed in argon and hydrogen atmospheres followed by their repressing into pellets and reheating in air. Rietveld analysis of X-ray diffraction patterns confirmed the single-phase nature of the samples in the wurtzite type hexagonal (P6{sub 3}mc) ZnO structure. The X-ray photoelectron spectroscopy (XPS) results indicate that the Co and Mn atoms are in +2 oxidation states, which incorporate at the Zn{sup 2+} site, with no signature of metallic clusters. The Co-doped sample prepared in air displays a paramagnetic state while the sample annealed in Ar atmosphere shows a weak ferromagnetic ordering at 300 K. The co-doping of Mn further enhances the ferromagnetic ordering, indicating that Co and Mn ions play an additive role in inducing the ferromagnetic ordering in the ZnO matrix. Interestingly, the Co- and (Co+Mn)-doped ZnO samples annealed in hydrogen atmosphere show a huge increment in the magnetic moment, however, the Mn ions seem to stay passive towards the hydrogen induced magnetization. Notably, the samples reheated in air show suppression of the induced ferromagnetism (FM). The resistance measurements suggest that the additional carriers induced upon hydrogenation also play some role in mediating the exchange coupling. The O 1s XPS and the XRD results show clear evidence of oxygen depletion in the samples upon hydrogenation, followed by a recovery upon their reheating in air. The observed FM is explained in terms of composite effect of the oxygen vacancies and the carrier density. Our results point out that the ferromagnetic ordering could be switched between 'on' and 'off' by introducing (through hydrogenation) and by removing (through reheating in air

  10. Quantum statistical mechanics of electron gas in magnetic field

    Directory of Open Access Journals (Sweden)

    I.M.Dubrovskii

    2006-01-01

    Full Text Available Electron eigenstates in a magnetic field are considered. Density of the probability current and an averaged magnetic moment are obtained. Density of states is investigated for two-dimensional electron in a circle that is bound by the infinite potential barrier. The present study shows that the common quantum statistical mechanics of electron gas in a magnetic field leads to incorrect results. The magnetic moment of electron gas can be computed as the sum of averaged moments of the occupied states. The computations lead to the results that differ from the ones obtained as the derivative of the thermodynamical potential with respect to the magnetic field. Other contradictions in common statistical thermodynamics of electron gas in a magnetic field are pointed out. The conclusion is done that these contradictions arise from using the incorrect statistical operator. A new quantum function of distribution is derived from the basic principles, taking into account the law of conservation of an angular momentum. These results are in accord with the theory that has been obtained within the framework of classical statistical thermodynamics in the previous work.

  11. Probing Nanoscale Electronic and Magnetic Interaction with Scanning Tunneling Spectroscopy

    DEFF Research Database (Denmark)

    Bork, Jakob

    This thesis is concerned with fundamental research into electronic and magnetic interaction on the nanoscale. From small metallic and magnetic islands and layers to single atoms. The research revolves around magnetic interaction probed through the spectroscopic capabilities of the scanning....... This is related to research in correlated electron materials such as studies of phase transitions in heavy fermion compounds and magnetic interaction in spintronic research. The capping of cobalt islands on Cu(111) with silver is investigated with STM and photoemission spectroscopy. It is shown that at low...... coverage the silver preferably nucleates on top of the bilayer high cobalt islands compared to directly on the Cu(111) substrate. Furthermore, the silver forms a combination of a reconstruction and a Moire pattern which is investigated with low-energy electron diraction and spectroscopic STM mapping at 6...

  12. The transport of 2D electrons through magnetic barriers

    Science.gov (United States)

    Kubrak, V.; Rushforth, A. W.; Neumann, A. C.; Rahman, F.; Gallagher, B. L.; Main, P. C.; Henini, M.; Marrows, C. H.; Hickey, B. J.

    2000-05-01

    We have fabricated three different types of hybrid ferromagnet-semiconductor devices. In each case, the stray field from a magnetic element on the surface of the semiconductor gives rise to a different type of inhomogeneous magnetic profile at a near-surface two-dimensional electron gas (2DEG). We investigate how these different types of magnetic barriers influence the transport properties of the 2DEG. Implications for potential applications of hybrid devices for nanomagnetometry, magnetic field sensors and spin-injection devices are discussed.

  13. Strain effects in the electronic structure of CrN

    Science.gov (United States)

    Rojas, Tomas; Ulloa, Sergio E.

    Chromium nitride (CrN) has a promising future for its resistance to corrosion and hardness, and fascinating magnetic and electronic properties. CrN presents a phase transition in which the crystal structure, magnetic ordering, and electronic properties change at a (Neel) temperature 280K. Thin films from different groups exhibit varied conductance behavior at low temperature. We have performed ab initio calculations using the LSDA+U method, and estimate the interaction between the Cr-3d and N-2p orbitals, by analyzing the band structure near the optical gap (0.2 eV). We also calculate effective masses and investigate the effect of strain fields on the electronic structure. Our results show that for compressive strain 1.3 % the band gap closes, suggesting that realistic strains could cause a significant change in the electronic structure and could contribute to explain under what experimental conditions the material has metallic behavior. The changes in the effective mass derived from our calculations show a large anisotropy, which would result in anisotropic charge carrier mobility. The mass anisotropy is found to be connected with the magnetic ordering in the lattice. Supported by NSF-DMR 1508325, and the Ohio Supercomputer Center.

  14. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan

    2012-01-01

    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules w...... when used for the interpretation of electronic transitions, electron spin resonance parameters, rotatory dispersion, nuclear quadrupole couplings as well as geometric bonding patterns. Ballhausen's profound impact on the field cannot be overestimated.......This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules...

  15. Electron magnetohydrodynamics of magnetized, inhomogeneous plasmas

    NARCIS (Netherlands)

    Kuvshinov, B. N.; Westerhof, E.; Schep, T. J.; Berning, M.

    1998-01-01

    A modified EMHD model is derived that includes the effects of density perturbations and inhomogeneity in a strong magnetic field. Similar to previous EMHD models, the derived equation takes the form of a flux conservation law for a modified vorticity. The modified vorticity is frozen into the

  16. Electronic and magnetic properties of bare armchair BC2N nanoribbons

    Science.gov (United States)

    Li, Hong; Xiao, Xiang; Tie, Jun; Lu, Jing

    2017-03-01

    We present the electronic and magnetic properties of bare armchair BC2N nanoribbons (ABC2NNRs) in the view of density functional calculations. We consider three types of edge terminations with a width of 0.75 2.10 nm. All the investigated ribbons exhibit magnetic ground states with the magnetic moments mainly located on the edge C atoms. Room temperature accessible magnetic stabilities are obtained for ABC2NNRs with NC-NC and NC-BC edge alignments. We find the ABC2NNRs have various electronic structures, where half-metal, metal, and semiconductor are all acquired depend on the edge alignment and magnetic coupling state. The results show the ABC2NNRs can be a promising candidate material in nanoelectronics and nanospintronics.

  17. The internal structure of magnetic nanoparticles determines the magnetic response

    Czech Academy of Sciences Publication Activity Database

    Pacáková, Barbara; Kubíčková, Simona; Salas, G.; Mantlíková, Alice; Marciello, M.; Morales, M.P.; Nižňanský, D.; Vejpravová, Jana

    2017-01-01

    Roč. 9, č. 16 (2017), s. 5129-5140 ISSN 2040-3364 R&D Projects: GA ČR(CZ) GA15-01953S Institutional support: RVO:68378271 Keywords : nanoparticles * single-domain * internal structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.367, year: 2016

  18. Cooling force on ions in a magnetized electron plasma

    Directory of Open Access Journals (Sweden)

    Hrachya B. Nersisyan

    2013-07-01

    Full Text Available Electron cooling is a well-established method to improve the phase space quality of ion beams in storage rings. In the common rest frame of the ion and the electron beam, the ion is subjected to a drag force and it experiences a loss or a gain of energy which eventually reduces the energy spread of the ion beam. A calculation of this process is complicated as the electron velocity distribution is anisotropic and the cooling process takes place in a magnetic field which guides the electrons. In this paper the cooling force is calculated in a model of binary collisions (BC between ions and magnetized electrons, in which the Coulomb interaction is treated up to second order as a perturbation to the helical motion of the electrons. The calculations are done with the help of an improved BC theory which is uniformly valid for any strength of the magnetic field and where the second-order two-body forces are treated in the interaction in Fourier space without specifying the interaction potential. The cooling force is explicitly calculated for a regularized and screened potential which is both of finite range and less singular than the Coulomb interaction at the origin. Closed expressions are derived for monochromatic electron beams, which are folded with the velocity distributions of the electrons and ions. The resulting cooling force is evaluated for anisotropic Maxwell velocity distributions of the electrons and ions.

  19. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

    2003-01-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  20. The physics of electron flow stagnation in collisionless magnetic reconnection

    Science.gov (United States)

    Hesse, Michael; Liu, Yi-Hsin; Chen, Li-Jen; Bessho, Naoki; Burch, James

    2017-04-01

    In addition to the in-plane null point of the magnetic field, the general in- and outflow geometry of magnetic reconnection requires the existence of stagnation points of the flow in the reconnection plane. This applies to any ion species, as well as to the electrons. In symmetric reconnection, the in-plane magnetic null closely coincides with the location of the flow stagnation point, so that physical processes at both critical points are identical or very nearly so. This is different in asymmetric reconnection, where even in MHD these locations do not coincide. In kinetic plasmas, it has been shown that electric field contributions at the flow stagnation point results from thermal inertia effects, i.e., from the divergence of the electron pressure tensor. The electric field at the magnetic null (the "X-point") involves contributions from bulk inertial effects, which increase by the degree of overall asymmetry. In order to understand the overall physical foundation of magnetic reconnection, the flow stagnation point is therefore of particular importance. In this presentation, we will show that population mixing, which is associated with nongyrotropic pressures, is a fundamental feature of the electron dynamics at the electron flow stagnation point. This result has implications for the role mixing and nongyrotropies play in facilitating collisionless magnetic

  1. Dirac-electron-mediated magnetic proximity effect in topological insulator/magnetic insulator heterostructures

    Science.gov (United States)

    Li, Mingda; Song, Qichen; Zhao, Weiwei; Garlow, Joseph A.; Liu, Te-Huan; Wu, Lijun; Zhu, Yimei; Moodera, Jagadeesh S.; Chan, Moses H. W.; Chen, Gang; Chang, Cui-Zu

    2017-11-01

    The possible realization of dissipationless chiral edge current in a topological insulator/magnetic insulator heterostructure is based on the condition that the magnetic proximity exchange coupling at the interface is dominated by the Dirac surface states of the topological insulator. Here we report a polarized neutron reflectometry observation of Dirac-electron-mediated magnetic proximity effect in a bulk-insulating topological insulator (B i0.2S b0.8)2 T e3 /magnetic insulator EuS heterostructure. We are able to maximize the proximity-induced magnetism by applying an electrical back gate to tune the Fermi level of topological insulator to be close to the Dirac point. A phenomenological model based on diamagnetic screening is developed to explain the suppressed proximity-induced magnetism at high carrier density. Our work paves the way to utilize the magnetic proximity effect at the topological insulator/magnetic insulator heterointerface for low-power spintronic applications.

  2. Electronic Structures of Clusters of Hydrogen Vacancies on Graphene.

    Science.gov (United States)

    Wu, Bi-Ru; Yang, Chih-Kai

    2015-10-15

    Hydrogen vacancies in graphane are products of incomplete hydrogenation of graphene. The missing H atoms can alter the electronic structure of graphane and therefore tune the electronic, magnetic, and optical properties of the composite. We systematically studied a variety of well-separated clusters of hydrogen vacancies in graphane, including the geometrical shapes of triangles, parallelograms, hexagons, and rectangles, by first-principles density functional calculation. The results indicate that energy levels caused by the missing H are generated in the broad band gap of pure graphane. All triangular clusters of H vacancies are magnetic, the larger the triangle the higher the magnetic moment. The defect levels introduced by the missing H in triangular and parallelogram clusters are spin-polarized and can find application in optical transition. Parallelograms and open-ended rectangles are antiferromagnetic and can be used for nanoscale registration of digital information.

  3. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  4. Magnetic structures of erbium under high pressure

    DEFF Research Database (Denmark)

    Kawano, S.; Lebech, B.; Achiwa, N.

    1993-01-01

    Neutron diffraction studies of the magnetic structures of erbium metal at 4.5 K and 11.5 kbar hydrostatic pressure have revealed that the transition to a conical structure at low temperatures is suppressed and that the cycloidal structure, with modulation vector Q congruent-to (2/7 2pi/c)c persists...... between 4.5 K and approximately 50 K, where it tends to increase. The intensities of the magnetic satellites originating from higher-order harmonics of the c-axis-moment component observed at 4.5 K decrease slowly with increasing temperature, but persist up to approximately 60 K....

  5. Experimental verification of the role of electron pressure in fast magnetic reconnection with a guide field

    Science.gov (United States)

    Fox, W.

    2017-10-01

    Magnetic reconnection enables explosive conversion of magnetic field energy to plasma kinetic energy in space and laboratory plasmas. In many reconnecting plasmas in space, solar, and laboratory plasmas, reconnection proceeds in the presence of a finite guide field (GF) such that the magnetic field lines meet at an angle less than 180°, and in magnetic fusion devices the guide field can be the largest component of the field. We report detailed laboratory observations of the structure of reconnection current sheets in a two-fluid plasma regime with a guide magnetic field. We observe and quantitatively analyze the quadrupolar electron pressure variation in the ion-diffusion region, as originally predicted by extended magnetohydrodynamics simulations. The projection of the electron pressure gradient parallel to the magnetic field contributes significantly to balancing the parallel electric field, and the results demonstrate how parallel and perpendicular force balance are coupled in guide field reconnection and confirm basic theoretical models of the importance of electron pressure gradients for obtaining fast magnetic reconnection. I discuss connections to observations of reconnection with finite guide field by spacecraft missions, and implications for two-fluid reconnection in magnetic fusion devices.

  6. Foucault imaging and small-angle electron diffraction in controlled external magnetic fields.

    Science.gov (United States)

    Nakajima, Hiroshi; Kotani, Atsuhiro; Harada, Ken; Ishii, Yui; Mori, Shigeo

    2016-12-01

    We report a method for acquiring Foucault images and small-angle electron diffraction patterns in external magnetic fields using a conventional transmission electron microscope without any modification. In the electron optical system that we have constructed, external magnetic fields parallel to the optical axis can be controlled using the objective lens pole piece under weak excitation conditions in the Foucault mode and the diffraction mode. We observe two ferromagnetic perovskite-type manganese oxides, La 0.7 Sr 0.3 MnO 3 (LSMO) and Nd 0.5 Sr 0.5 MnO 3 , in order to visualize magnetic domains and their magnetic responses to external magnetic fields. In rhombohedral-structured LSMO, pinning of magnetic domain walls at crystallographic twin boundaries was found to have a strong influence on the generation of new magnetic domains in external applied magnetic fields. © The Author 2016. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  7. Electron beam focusing in the magnetic field of a bent electron beam evaporator

    Directory of Open Access Journals (Sweden)

    M Salahshoor

    2017-08-01

    Full Text Available In this paper, the vacuum film deposition through electron beam evaporation has been reviewed and the effect of magnetic field on the operation of this system has been explained. Then, the magnetic field distribution due to magnetic components configuartion of a commercial evaporation source with 270-degree electron beam gun (manufactured by Sharif University Branch of ACECR, has been simulated by means of a finite element software, ANSYS. The simulation result was verified by comparing with the results obtained from measurement by Hall Effect sensor. Furthermore, by using the ray-tracing capability of the software, the capability of the magnetic lens of this device for electron beam focusing has been investigated. The predicted position of the electron beam spot on the target is in good agreement with experimental observations  

  8. Strange Magnetism and the Anapole Structure of the Proton

    CERN Document Server

    Hasty, R

    2000-01-01

    The violation of mirror symmetry in the weak force provides a powerful tool to study the internal structure of the proton. Experimental results have been obtained that address the role of strange quarks in generating nuclear magnetism. The measurement reported here provides an unambiguous constraint on strange quark contributions to the proton's magnetic moment through the electron-proton weak interaction. We also report evidence for the existence of a parity-violating electromagnetic effect known as the anapole moment of the proton. The proton's anapole moment is not yet well understood theoretically, but it could have important implications for precision weak interaction studies in atomic systems such as cesium.

  9. Ulysses Data Analysis: Magnetic Topology of Heliospheric Structures

    Science.gov (United States)

    Crooker, Nancy

    2001-01-01

    In this final technical report on research funded by a NASA grant, a project overview is given by way of summaries on nine published papers. Research has included: 1) Using suprathermal electron data to study heliospheric magnetic structures; 2) Analysis of magnetic clouds, coronal mass ejections (CME), and the heliospheric current sheet (HCS); 3) Analysis of the corotating interaction region (CIR) which develop from interactions between solar wind streams of different velocities; 4) Use of Ulysses data in the interpretation of heliospheric events and phenomena.

  10. Tailoring of electron flow current in magnetically insulated transmission lines

    Directory of Open Access Journals (Sweden)

    J. P. Martin

    2009-03-01

    Full Text Available It is desirable to optimize (minimizing both the inductance and electron flow the magnetically insulated vacuum sections of low impedance pulsed-power drivers. The goal of low inductance is understandable from basic efficiency arguments. The goal of low electron flow results from two observations: (1 flowing electrons generally do not deliver energy to (or even reach most loads, and thus constitute a loss mechanism; (2 energetic electrons deposited in a small area can cause anode damage and anode plasma formation. Low inductance and low electron flow are competing goals; an optimized system requires a balance of the two. While magnetically insulated systems are generally forgiving, there are times when optimization is crucial. For example, in large pulsed-power drivers used to energize high energy density physics loads, the electron flow as a fraction of total current is small, but that flow often reaches the anode in relatively small regions. If the anode temperature becomes high enough to desorb gas, the resulting plasma initiates a gap closure process that can impact system performance. Magnetic-pressure driven (z pinches and material equation of state loads behave like a fixed inductor for much of the drive pulse. It is clear that neither fixed gap nor constant-impedance transmission lines are optimal for driving inductive loads. This work shows a technique for developing the optimal impedance profile for the magnetically insulated section of a high-current driver. Particle-in-cell calculations are used to validate the impedance profiles developed in a radial disk magnetically insulated transmission line geometry. The input parameters are the spacing and location of the minimum gap, the effective load inductance, and the desired electron flow profile. The radial electron flow profiles from these simulations are in good agreement with theoretical predictions when driven at relatively high voltage (i.e., V≥2  MV.

  11. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    body of publications since their discovery in 1991 (Iijima. 1991). Recent experimental (Lee et al 1997; Rao et al. 1997; Grigorian et al 1998a, b) and theoretical (Miya- moto et al 1995; Esfarjani et al 1999) studies on doping nanotubes focused on doping by alkali metal or halogene elements as electron donors or acceptors, ...

  12. Ion and electron heating during magnetic reconnection in simulations

    Science.gov (United States)

    Haggerty, Colby C.

    Magnetic reconnection is a fundamental plasma process that converts energy stored in magnetic fields into kinetic energy. Reconnection is believed to occur in astrophysical, heliospheric and laboratory plasma. In this thesis we examine how magnetic energy is converted into electron and ion thermal energy during collisionless magnetic reconnection using fully kinetic 2.5D particle-in-cell (PIC) simulations. We find that both ion and electron heating are reasonably well correlated with the inflowing available magnetic energy per ion electron pair, or more succinctly, to an energy associated with the upstream Alfven speed (micAup 2). We also show that while the upstream Alfven speed is the primary factor controlling the heating, other factors, including the strength of a guide field and the electron to ion temperature ratio, affect the heating as well. Ion heating is found to be inversely proportional to the strength of the guide field relative to the reconnecting field. In anti-parallel reconnection, ion heating is suppressed by an upstream electron to ion temperature ratio greater than unity; conversely, electron heating is found to be enhanced by these upstream parameters. It is also shown that increasing the upstream ion temperature normalized to the Alfven speed squared (beta i) reduces the reconnection outflow velocity in the exhaust for anti-parallel reconnection. The firehose instability in the exhaust limits the field line (and thus the outflow) velocity and it is shown that v0 = ⅓cAr2/√ Ti||/mi, where v 0 is the outflow velocity and Ti|| is the ion parallel temperature in the exhaust. While the upstream temperatures appear to cause the heating to deviate from scaling with mic Aup2, the total heating (ion + electron) is significantly better correlated with micAup 2, giving DeltaTi + Delta Te = 0.14, micAup 2. This implies that the total fraction of magnetic energy released into thermal energy is a constant, and this constant fraction of magnetic energy is

  13. Electron gun controlled smart structure

    Science.gov (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  14. Synthesis, structural and magnetic characterization of soft magnetic nanocrystalline ternary FeNiCo particles

    Energy Technology Data Exchange (ETDEWEB)

    Toparli, Cigdem [Department of Metallurgical & Materials Eng., Istanbul Technical University, 34469 Istanbul (Turkey); Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf (Germany); Ebin, Burçak [Department of Metallurgical & Materials Eng., Istanbul Technical University, 34469 Istanbul (Turkey); Nuclear Chemistry and Industrial Material Recycling, Department of Chemistry and Chemical Engineering, Chalmers University of Technology, S-412 96 Gothenburg (Sweden); Gürmen, Sebahattin, E-mail: gurmen@itu.edu.tr [Department of Metallurgical & Materials Eng., Istanbul Technical University, 34469 Istanbul (Turkey)

    2017-02-01

    The present study focuses on the synthesis, microstructural and magnetic properties of ternary FeNiCo nanoparticles. Nanocrystalline ternary FeNiCo particles were synthesized via hydrogen reduction assisted ultrasonic spray pyrolysis method in single step. The effect of precursor concentration on the morphology and the size of particles was investigated. The syntheses were performed at 800 °C. Structure, morphology and magnetic properties of the as-prepared products were characterized through X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and vibrating sample magnetometer (VSM) studies. Scherer calculation revealed that crystallite size of the ternary particles ranged between 36 and 60 nm. SEM and TEM investigations showed that the particle size was strongly influenced by the precursor concentration and Fe, Ni, Co elemental composition of individual particles was homogeneous. Finally, the soft magnetic properties of the particles were observed to be a function of their size. - Highlights: • Ternary FeNiCo alloy nanocrystalline particles were synthesized in a single step. • Cubic crystalline structure and spherical morphology was observed by XRD, SEM and TEM investigations. • The analysis of magnetic properties indicates the soft magnetic features of particles.

  15. Structure and Magnetic Properties of Lanthanide Nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Dickerson, James Henry [Vanderbilt Univ., Nashville, TN (United States)

    2014-06-01

    We have had considerable success on this project, particularly in the understanding of the relationship between nanostructure and magnetic properties in lanthanide nanocrystals. We also have successfully facilitated the doctoral degrees of Dr. Suseela Somarajan, in the Department of Physics and Astronomy, and Dr. Melissa Harrison, in the Materials Science Program. The following passages summarize the various accomplishments that were featured in 9 publications that were generated based on support from this grant. We thank the Department of Energy for their generous support of our research efforts in this area of materials science, magnetism, and electron microscopy.

  16. Electron-phonon interactions in manganites: efect on the electronic transport and magnetization

    Directory of Open Access Journals (Sweden)

    Otero-Leal, M.

    2006-06-01

    Full Text Available Mixed-valent manganese oxides with perovskite structure offer a certain degree of chemical flexibility that allows making systematic studies of the relationship between the electric and magnetic properties with the crystalline structure. Here we present magnetic measurements in La2/3(Ca1-xSrx1/3MnO3 that demonstrate that the adiabatic approximation breaks down at low x, due to the strong coupling of the electronic and the lattice degrees of freedom.

    Los óxidos de manganeso con valencia mixta y estructura de perovskita poseen un cierto grado de flexibilidad química que permite hacer estudios sistemáticos entre las propiedades eléctricas y magnéticas, con la estructura cristalina. En este trabajo presentamos medidas magnéticas en la serie La2/3(Ca1-xSrx1/3MnO3 donde se demuestra que la aproximación adiabática falla para pequeñas x, debido el fuerte acoplamiento de los grados de libertad electrónicos y de la red.

  17. Primordial Magnetic Fields, Right Electrons, and the Abelian Anomaly

    CERN Document Server

    Joyce, M

    1997-01-01

    In the standard model there are charges with abelian anomaly only (e.g. right-handed electron number) which are effectively conserved in the early universe until some time shortly before the electroweak scale. A state at finite chemical potential of such a charge, possibly arising due to asymmetries produced at the GUT scale, is unstable to the generation of hypercharge magnetic field. We argue that quite large magnetic fields ($\\sim 10^{23}$ gauss at $T\\sim 3$ TeV with typical inhomogeneity scale up to $\\sim interest, potentially acting as seeds for amplification to larger scale magnetic fields through non-linear mechanisms.

  18. ELECTRONIC BALLAST POWER CONTROL WITH MAGNETICALLY CONTROLLED COIL

    Directory of Open Access Journals (Sweden)

    Selim BÖREKCİ

    2008-03-01

    Full Text Available Electronic ballasts have several advantages over magnetic ballasts such as providing higher efficacy, better illumination quality, longer lamp life and smaller size. In this study, magnetically controlled inductor controls the florescent lamp power by changing the ballast impedance and resonant frequency and the proposed topology is implemented on self-oscillating push pull electronic ballast. In the proposed ballast power control technique, zero voltage switching (ZVS is accomplished. The topology is also simulated in order to compare the results. Both simulation and experimental results have good agreement.

  19. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Thermal analytic model of current gain for bipolar junction transistor-bipolar static induction transistor compound device

    Science.gov (United States)

    Zhang, You-Run; Zhang, Bo; Li, Ze-Hong; Lai, Chang-Jin; Li, Zhao-Ji

    2009-02-01

    This paper proposes a thermal analytical model of current gain for bipolar junction transistor-bipolar static induction transistor (BJT-BSIT) compound device in the low current operation. It also proposes a best thermal compensating factor to the compound device that indicates the relationship between the thermal variation rate of current gain and device structure. This is important for the design of compound device to be optimized. Finally, the analytical model is found to be in good agreement with numerical simulation and experimental results. The test results demonstrate that thermal variation rate of current gain is below 10% in 25 °C-85°C and 20% in -55°C-25°C.

  20. An in-plane magnetic chiral dichroism approach for measurement of intrinsic magnetic signals using transmitted electrons.

    Science.gov (United States)

    Song, Dongsheng; Tavabi, Amir H; Li, Zi-An; Kovács, András; Rusz, Ján; Huang, Wenting; Richter, Gunther; Dunin-Borkowski, Rafal E; Zhu, Jing

    2017-05-15

    Electron energy-loss magnetic chiral dichroism is a powerful technique that allows the local magnetic properties of materials to be measured quantitatively with close-to-atomic spatial resolution and element specificity in the transmission electron microscope. Until now, the technique has been restricted to measurements of the magnetic circular dichroism signal in the electron beam direction. However, the intrinsic magnetization directions of thin samples are often oriented in the specimen plane, especially when they are examined in magnetic-field-free conditions in the transmission electron microscope. Here, we introduce an approach that allows in-plane magnetic signals to be measured using electron magnetic chiral dichroism by selecting a specific diffraction geometry. We compare experimental results recorded from a cobalt nanoplate with simulations to demonstrate that an electron magnetic chiral dichroism signal originating from in-plane magnetization can be detected successfully.

  1. Core-Shell Structured Magnetic Ternary Nanocubes

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lingyan; Wang, Xin; Luo, Jin; Wanjala, Bridgid N.; Wang, Chong M.; Chernova, Natalya; Engelhard, Mark H.; Liu, Yao; Bae, In-Tae; Zhong, Chuan-Jian

    2010-12-01

    While transition metal-doped ferrite nanoparticles constitute an important class of soft magnetic nanomaterials with spinel structures, the ability to control the shape and composition would enable a wide range of applications in homogeneous or heterogeneous reactions such as catalysis and magnetic separation of biomolecules. This report describes novel findings of an investigation of core-shell structured MnZn ferrite nanocubes synthesized in organic solvents by manipulating the reaction temperature and capping agent composition in the absence of the conventionally-used reducing agents. The core-shell structure of the highly-monodispersed nanocubes (~20 nm) are shown to consist of an Fe3O4 core and an (Mn0.5Zn0.5)(Fe0.9, Mn1.1)O4 shell. In comparison with Fe3O4 and other binary ferrite nanoparticles, the core-shell structured nanocubes were shown to display magnetic properties regulated by a combination of the core-shell composition, leading to a higher coercivity (~350 Oe) and field-cool/zero-field-cool characteristics drastically different from many regular MnZn ferrite nanoparticles. The findings are discussed in terms of the unique core-shell composition, the understanding of which has important implication to the exploration of this class of soft magnetic nanomaterials in many potential applications such as magnetic resonance imaging, fuel cells, and batteries.

  2. Boron: Enabling Exciting Metal-Rich Structures and Magnetic Properties.

    Science.gov (United States)

    Scheifers, Jan P; Zhang, Yuemei; Fokwa, Boniface P T

    2017-09-19

    even surpassed (up to 54-times the initial value) for Ru/Ir substitutions. Also, the type of long-range magnetic interactions could be drastically tuned by appropriate substitutions in the metallic nonmagnetic network as demonstrated using both experimental and theoretical methods. It turned out that Ru-rich and valence electron poor metal borides adopting the Ti3Co5B2 or the Th7Fe3 structure types have dominating antiferromagnetic interactions, while in Rh-rich (or Ir-rich) and valence electron rich phases ferromagnetic interactions prevail, as found, for example, in the Sc2FeRu5-xRhxB2 and FeRh6-xRuxB3 series. Fascinatingly, boron clusters (e.g., B6 rings) even directly interact in some cases with the magnetic subunits, an interaction which was found to favor the Fe-Fe magnetic exchange interactions in the ferromagnetic Nb6Fe1-xIr6+xB8. Using less expensive transition metals, we have recently predicted new itinerant magnets, the experimental proof of which is still pending. Furthermore, new structures have been discovered, all of which are being studied experimentally and computationally with the aim of finding new superconductors, magnets, and mechanically hard materials. A new direction is being pursued in our group, as binary and ternary transition metal borides show great promise as efficient water splitting electrocatalysts at the micro- and nanoscale.

  3. Electron heat transport in stochastic magnetic layer

    Energy Technology Data Exchange (ETDEWEB)

    Becoulet, M.; Ghendrih, Ph.; Capes, H.; Grosman, A

    1999-06-01

    Progress in the theoretical understanding of the local behaviour of the temperature field in ergodic layer was done in the framework of quasi-linear approach but this quasi-linear theory was not complete since the resonant modes coupling (due to stochasticity) was neglected. The stochastic properties of the magnetic field in the ergodic zone are now taken into account by a non-linear coupling of the temperature modes. The three-dimension heat transfer modelling in the ergodic-divertor configuration is performed by quasi-linear (ERGOT1) and non-linear (ERGOT2) numerical codes. The formalism and theoretical basis of both codes are presented. The most important effect that can be simulated with non-linear code is the averaged temperature profile flattening that occurs in the ergodic zone and the barrier creation that appears near the separatrix during divertor operation. (A.C.)

  4. Interplay between structural symmetry and magnetism in Ag–Cu

    Energy Technology Data Exchange (ETDEWEB)

    Yen, Tsung-Wen; Lai, S.K., E-mail: sklai@coll.phy.ncu.edu.tw

    2016-01-01

    We present first-principles theoretical calculations of the magnetic properties of bimetallic clusters Ag–Cu. The calculations proceeded by combining a previously developed state-of-the-art optimization algorithm (P.J. Hsu, S.K. Lai, J. Chem. Phys. 124 (2006) 0447110) with an empirical potential and applied this numerical scheme to determine first the lowest energy structures of pure clusters Ag{sub 38} and Cu{sub 38}, and also their different atomic compositions Ag{sub n}Cu{sub 38−n} for n=1,2,…,37. Then, we carried out the Kohn–Sham spin unrestricted density functional theory calculations on the optimized atomic structures obtained in the preceding step. Given the minimized structures from the first step as input configurations, the results of these re-optimized structures by full density functional theory calculations yield more refined electronic and atomic structures. A thorough comparison of the structural differences between these two sets of atomic geometries, one from using an empirical potential in which the electronic degrees of freedom were included approximately and another from subsequent minimization using the spin unrestricted density functional theory, sheds light on how the electronic charges disperse near atoms in clusters Ag{sub n}Cu{sub 38−n}, and hence the distributions of electronic spin and charge densities at re-optimized sites of the cluster. These data of the electronic dispersion and the ionic configuration give clue to the mystery of the unexpected net magnetic moments which were found in some of the clusters Ag{sub n}Cu{sub 38−n} at n=1–4, 24 as well as the two pure clusters. Possible origins for this unanticipated magnetism were explained in the context of the point group theory in much the same idea as the Clemenger–Nilsson model applied to simple metal clusters except that we draw particular attention to the atomic topologies and stress the bearing that they have on valence electrons in inducing them to disperse and

  5. Structural, magnetic and electrical transport properties in electron-doped La{sub 0.85}Hf{sub 0.15}MnO{sub 3} epitaxial film

    Energy Technology Data Exchange (ETDEWEB)

    Han, Li-an; Zhu, Hua-ze; Zhang, Tao [Xi' an University of Science and Technology, Department of Applied Physics, Xi' an (China); Ma, Zi-wei [Yuncheng University, Department of Physics and Electronic Engineering, Yuncheng (China); Chen, Chang-le [Northwestern Polytechnical University, Department of Applied Physics, Xi' an (China)

    2017-03-15

    Using a pulsed laser deposition method, the electron-doped La{sub 0.85}Hf{sub 0.15}MnO{sub 3} (LHMO) film with the thickness of 90 nm was epitaxially grown on LaAlO{sub 3} (001) single crystal substrate. The structural, magnetic and electrical transport properties of the film have been studied comprehensively. The X-ray diffraction patterns confirm that LHMO film is of single phase, good quality and c axis orientation. The film undergoes a ferromagnetic-like ordering to paramagnetic states at T{sub C} =280 K. Moreover, a spin glass behavior observed in the film may be attributed to the strain effects. Using the percolation theory, we have analyzed the resistivity data ρ (T) of the film and given an excellent fit in the whole temperature range. Particularly, large temperature coefficient of resistance of 11.27% K{sup -} {sup 1} has been discovered near sub-room-temperature, indicating that LHMO film could be useful for bolometric applications. (orig.)

  6. Superconducting magnet performance for 28 GHz electron cyclotron resonance ion source developed at the Korea Basic Science Institute.

    Science.gov (United States)

    Park, Jin Yong; Choi, Seyong; Lee, Byoung-Seob; Yoon, Jang-Hee; Ok, Jung-Woo; Kim, Byoung Chul; Shin, Chang Seouk; Ahn, Jung Keun; Won, Mi-Sook

    2014-02-01

    A superconducting magnet for use in an electron cyclotron resonance ion source was developed at the Korea Basic Science Institute. The superconducting magnet is comprised of three solenoids and a hexapole magnet. According to the design value, the solenoid magnets can generate a mirror field, resulting in axial magnetic fields of 3.6 T at the injection area and 2.2 T at the extraction region. A radial field strength of 2.1 T can also be achieved by hexapole magnet on the plasma chamber wall. NbTi superconducting wire was used in the winding process following appropriate techniques for magnet structure. The final assembly of the each magnet involved it being vertically inserted into the cryostat to cool down the temperature using liquid helium. The performance of each solenoid and hexapole magnet was separately verified experimentally. The construction of the superconducting coil, the entire magnet assembly for performance testing and experimental results are reported herein.

  7. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  8. Optimal electron, phonon, and magnetic characteristics for low energy thermally induced magnetization switching

    Energy Technology Data Exchange (ETDEWEB)

    Atxitia, U., E-mail: Unai.Atxitia@uni-konstanz.de [Fachbereich Physik, Universität Konstanz, D-78457 Konstanz (Germany); Zukunftskolleg, Universität Konstanz, D-78457 Konstanz (Germany); Ostler, T. A., E-mail: t.ostler@exeter.ac.uk [Department of Physics, University of York, York YO105DD (United Kingdom); College of Engineering, Mathematics and Physical Sciences, University of Exeter, Exeter, Devon EX4 4SB (United Kingdom); Chantrell, R. W. [Department of Physics, University of York, York YO105DD (United Kingdom); Chubykalo-Fesenko, O. [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain)

    2015-11-09

    Using large-scale computer simulations, we thoroughly study the minimum energy required to thermally induced magnetization switching (TIMS) after the application of a femtosecond heat pulse in transition metal-rare earth ferrimagnetic alloys. We find that for an energy efficient TIMS, a low ferrimagnetic net magnetization with a strong temperature dependence is the relevant factor for the magnetic system. For the lattice and electron systems, the key physics for efficient TIMS is a large electron-phonon relaxation time. Importantly, we show that as the cooling time of the heated electrons is increased, the minimum power required to produce TIMS can be reduced by an order of magnitude. Our results show the way to low power TIMS by appropriate engineering of magnetic heterostructures.

  9. Research on Proximity Magnetic Field Influence in Measuring Error of Active Electronic Current Transformers

    Directory of Open Access Journals (Sweden)

    Wu Weijiang

    2016-01-01

    Full Text Available The principles of the active electronic current transformer (ECT are introduced, and the mechanism of how a proximity magnetic field can influence the measuring of errors is analyzed from the perspective of the sensor section of the ECT. The impacts on active ECTs created by three-phase proximity magnetic field with invariable distance and variable distance are simulated and analyzed. The theory and simulated analysis indicate that the active ECTs are sensitive to proximity magnetic field under certain conditions. According to simulated analysis, a product structural design and the location of transformers at substation sites are suggested for manufacturers and administration of power supply, respectively.

  10. Magnetic resonance studies of photo-induced electron transfer reactions

    Energy Technology Data Exchange (ETDEWEB)

    van Willigen, H.

    1992-11-01

    Fourier Transform Electron Paramagnetic Resonance (FT EPR) is useful in study of photochemical reactions: a microwave pulse rotates the electron spin magnetization vector from z (magnetic field) into xy plane ([pi]/2 pulse); the time evolution of magnetization in xy plane, the free induction decay (FID), is sampled. Fourier transform of FID gives the frequency domain EPR spectrum of the free radicals, and the method is ideal for time-resolved studies of free radicals produced by pulsed-laser excitation. Investigations of electron transfer reactions focused on porphyrin (donor) - quinone (acceptor) systems. First, two hydrogen abstraction reactions were studied with FT EPR: photoreduction of acetone with 2-propanol, yielding the acetone ketyl radical, and the reaction of 2-propanol with t-butoxy radicals. Then, the FT EPR study of benzoquinone or duroquinone anion radicals generated by pulsed-laser induced electron transfer from zinc tetraphenylporphyrin (ZnTPP) or tetrasulfonated Zn(TPP), was carried out in homogeneous solution, micellar solutions, and silica gel. Finally, FT EPR was used to study electron transfer quenching of triplet C[sub 60] by electron donors.

  11. Magnetic structure of holmium-yttrium superlattices

    DEFF Research Database (Denmark)

    Jehan, D.A.; McMorrow, D.F.; Cowley, R.A.

    1993-01-01

    We present the results of a study of the chemical and magnetic structures of a series of holmium-yttrium superlattices and a 5000 angstrom film of holmium, all grown by molecular-beam epitaxy. By combining the results of high-resolution x-ray diffraction with detailed modeling, we show that the s......We present the results of a study of the chemical and magnetic structures of a series of holmium-yttrium superlattices and a 5000 angstrom film of holmium, all grown by molecular-beam epitaxy. By combining the results of high-resolution x-ray diffraction with detailed modeling, we show...... that the superlattices have high crystallographic integrity: the structural coherence length parallel to the growth direction is typically almost-equal-to 2000 angstrom, while the interfaces between the two elements are well defined and extend over approximately four lattice planes. The magnetic structures were...... determined using neutron-scattering techniques. The moments on the Ho3+ ions in the superlattices form a basal-plane helix. From an analysis of the superlattice structure factors of the primary magnetic satellites, we are able to determine separately the contributions made by the holmium and yttrium...

  12. Electron impact ionization in the Martian atmosphere: Interplay between scattering and crustal magnetic field effects

    Science.gov (United States)

    Lillis, Robert J.; Fang, Xiaohua

    2015-07-01

    Precipitating electrons are typically the dominant source of energy input into Mars' nighttime upper atmosphere, with consequences for atmospheric and ionospheric structure, composition, chemistry, and electrodynamics. Mars' spatially heterogeneous crustal magnetic fields affect the fluxes of precipitating electrons, via both the magnetic mirror force and Gauss' law of conservation of magnetic flux. We use a kinetic electron transport model to examine ionization rate profiles that result from the combination of these magnetic effects and elastic and inelastic scattering by atmospheric neutrals. Specifically, we calculate ionization rates as a function of altitude, crustal magnetic field strength, and the initial energy and pitch angle of the precipitating electrons, covering the relevant ranges of these parameters. Several complex behaviors are exhibited, including bifurcating ionization peaks with distinct characteristics and energy-dependent and crustal field strength-dependent increases in ionization with decreasing pitch angle. Elucidating such behavior is important for understanding the effect of Mars' unique crustal fields on the Mars upper atmosphere and ionosphere, both to predict the consequences of measured electron precipitation and to enable, for the first time, downward coupling of global plasma models with thermosphere-ionosphere models.

  13. Electronic and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene

    Science.gov (United States)

    Bai, M.; Zhang, W. X.; He, C.

    2017-07-01

    In this paper, the structural, electronic, and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene have been systematically investigated by first-principles calculations based on density functional theory. The properties of monolayer arsenene can be effectively tuned by substitutional doping. Especially, the dopant Ga could lead to an indirect-to-direct bandgap transition and doping a Ge atom could exhibit dilute magnetic semiconductor property. In addition, the second Ge atom slightly prefers to occupy the next nearest-neighbor site of As atom to form the complex substituted defect (GeAs - As - GeAs) in As30Ge2 system and is found to be anti-ferromagnetic coupling. The diverse electronic and magnetic properties highlight the potential applications of monolayer arsenene in electronics, optoelectronics and spintronics.

  14. Electronic structure and crystal-field states in V{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Ropka, Z. [Center for Solid State Physics, Snt Filip 5, 31-150 Cracow (Poland); Radwanski, R.J. [Center for Solid State Physics, Snt Filip 5, 31-150 Cracow (Poland) and Institute of Physics, Pedagogical University, 30-084 Cracow (Poland)]. E-mail: sfradwan@cyf-kr.edu.pl

    2006-05-01

    We have calculated the electronic structure of V{sub 2}O{sub 3} associated with the V{sup 3+} ions taking into account strong on-site electron correlations and the spin-orbit coupling. Closely lying 9 states of the subterm {sup 3}T{sub 1g} are a physical reason for exotic phenomena of V{sub 2}O{sub 3}. Electronic structure and magnetism of V{sup 3+} ions in the octahedral surroundings are strongly susceptible to lattice distortions and magnetic interactions. Our approach accounts both for the insulating ground state, magnetism, including its orbital contribution, as well as thermodynamical properties.

  15. Defect induced electronic states and magnetism in ball-milled graphite.

    Science.gov (United States)

    Milev, Adriyan; Dissanayake, D M A S; Kannangara, G S K; Kumarasinghe, A R

    2013-10-14

    The electronic structure and magnetism of nanocrystalline graphite prepared by ball milling of graphite in an inert atmosphere have been investigated using valence band spectroscopy (VB), core level near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and magnetic measurements as a function of the milling time. The NEXAFS spectroscopy of graphite milled for 30 hours shows simultaneous evolution of new states at ~284.0 eV and at ~290.5 eV superimposed upon the characteristic transitions at 285.4 eV and 291.6 eV, respectively. The modulation of the density of states is explained by evolution of discontinuities within the sheets and along the fracture lines in the milled graphite. The magnetic measurements in the temperature interval 2-300-2 K at constant magnetic field strength show a correlation between magnetic properties and evolution of the new electronic states. With the reduction of the crystallite sizes of the graphite fragments, the milled material progressively changes its magnetic properties from diamagnetic to paramagnetic with contributions from both Pauli and Curie paramagnetism due to the evolution of new states at ~284 and ~290.5 eV, respectively. These results indicate that the magnetic behaviour of ball-milled graphite can be manipulated by changing the milling conditions.

  16. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...

  17. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    Structural stability and electronic structure of YCu ductile intermetallic compound by first-principal calculation. ... the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound.

  18. Structure and Evolution of Magnetic Cataclysmic Variables

    Science.gov (United States)

    Andronov, I. L.

    2007-06-01

    Theoretical models and observational results are reviewed. The general picture of the structure and evolution of cataclysmic variables (CV) is presented, together with a brief discussion of additional mechanisms of intrinsic variability of the components and magnetic activity of secondaries. Special attention is paid to the accretion structures - flow, disk, column - which are affected by the magnetic field of the white dwarf. The mass and angular momentum transfer in asynchronous MCVs leads to a "propeller" stage of rapid synchronization, after which the "idlings" of the white dwarf are altered to "swingings" with a characteristic time of century(ies). The disk- magnetic field interaction leads to precession of the white dwarf, which causes quasi-periodic changes of the equilibrium rotational period. "Shot noise" in cataclysmic variables is discussed based on one-bandpass and multi-color observations.

  19. Planar electron beams in a wiggler magnet array

    Indian Academy of Sciences (India)

    2013-02-01

    Feb 1, 2013 ... Planar electron beams in a wiggler magnet array. ARTI HADAP1,∗ and K C MITTAL2. 1General Engineering Department, Terna Engineering College, Nerul, Navi Mumbai 400 706,. India. 2Accelerator and Pulsed Power Division, Bhabha Atomic Research Centre, Trombay,. Mumbai 400 085, India. ∗.

  20. Correlations in a confined magnetized free-electron gas

    NARCIS (Netherlands)

    Kettenis, M.M.; Suttorp, L.G.

    2001-01-01

    Equilibrium quantum statistical methods are used to study the pair correlation function for a magnetized free-electron gas in the presence of a hard wall that is parallel to the field. With the help of a path-integral technique and a Green function representation the modifications in the correlation

  1. Electron-Bernstein Waves in Inhomogeneous Magnetic Fields

    DEFF Research Database (Denmark)

    Armstrong, R. J.; Frederiksen, Å.; Pécseli, Hans

    1984-01-01

    The propagation of small amplitude electron-Bernstein waves in different inhomogeneous magnetic field geometries is investigated experimentally. Wave propagation towards both cut-offs and resonances are considered. The experimental results are supported by a numerical ray-tracing analysis. Spatial...... enhancements of the wave amplitude are interpreted as a result of caustic formation....

  2. Site-specific Auger electron spectra of ethyl trifluoroacelate molecules studied by magnetic bottle electron spectrometer

    Science.gov (United States)

    Iwayama, Hiroshi; Shigemasa, Eiji; Hikosaka, Yasumasa; Nakano, Motoyoshi; Ito, Kenji; Lablanquie, Pascal; Penet, Francis; Andric, Lidija; Selles, Patricia

    2012-11-01

    We performed multielectron coincidence measurements for inner-shell photoionizations of ethyl trifluoroacelate molecules (C4H5F3O2) using a magnetic bottle electron spectrometer. From a two dimensional coincidence map between a photoelectron and Auger electron for C 1s ionizations, we extracted site-specific Auger electron spectra for each carbon site and corresponding binding energy of doubly charged states.

  3. Fast electron generation and transport in a turbulent, magnetized plasma

    Energy Technology Data Exchange (ETDEWEB)

    Stoneking, Matthew Randall [Univ. of Wisconsin, Madison, WI (United States)

    1994-05-01

    The nature of fast electron generation and transport in the Madison Symmetric Torus (MST) reversed field pinch (RFP) is investigated using two electron energy analyzer (EEA) probes and a thermocouple calorimeter. The parallel velocity distribution of the fast electron population is well fit by a drifted Maxwellian distribution with temperature of about 100 eV and drift velocity of about 2 x 106 m/s. Cross-calibration of the EEA with the calorimeter provides a measurement of the fast electron perpendicular temperature of 30 eV, much lower than the parallel temperature, and is evidence that the kinetic dynamo mechanism (KDT) is not operative in MST. The fast electron current is found to match to the parallel current at the edge, and the fast electron density is about 4 x 1011 cm-3 independent of the ratio of the applied toroidal electric field to the critical electric field for runaways. First time measurements of magnetic fluctuation induced particle transport are reported. By correlating electron current fluctuations with radial magnetic fluctuations the transported flux of electrons is found to be negligible outside r/a~0.9, but rises the level of the expected total particle losses inside r/a~0.85. A comparison of the measured diffusion coefficient is made with the ausilinear stochastic diffusion coefficient. Evidence exists that the reduction of the transport is due to the presence of a radial ambipolar electric field of magnitude 500 V/m, that acts to equilibrate the ion and electron transport rates. The convective energy transport associated with the measured particle transport is large enough to account for the observed magnetic fluctuation induced energy transport in MST.

  4. Anisotropic Electron Tail Generation during Tearing Mode Magnetic Reconnection

    Science.gov (United States)

    Dubois, Ami

    2017-10-01

    Magnetic reconnection (MR) plays an important role in particle transport, energization, and acceleration in space, astrophysical, and laboratory plasmas. In the MST RFP, discrete MR events release large amounts of energy from the equilibrium magnetic field, a large fraction of which is transferred to the ions in a non-collisional process. Key features are anisotropic heating, mass and charge dependence, and energetic ion tail formation. Unlike the ions, the thermal electron temperature decreases at MR events, which is consistent with enhanced electron heat transport due to increased magnetic stochasticity. However, new high-speed x-ray spectrum measurements reveal transient formation of a non-Maxwellian energetic electron tail during MR. The energetic tail is characterized by a power-law, E-γ, with the spectral index (γ) decreasing from 4.2 to 2.2 at MR, and then increasing rapidly to 6.8 due to increased stochastic transport. The x-ray emission peaks in a radial view and is symmetric in the toroidal direction, indicating an anisotropic electron tail is generated. The toroidal symmetry of the electron tail implies runaway acceleration is not a dominant process, consistent with the net emf, ηJll, being smaller than the Dreicer field. Modeling of bremsstrahlung emission shows that a power-law electron tail distribution that is localized near the magnetic axis will yield strong perpendicular anisotropy, consistent with x-ray measurements in the radial and toroidal views. A strong correlation between high energy x-ray flux and tearing mode dynamics suggests a turbulent mechanism is active. This implies that the electron tail formation most likely results from a turbulent wave-particle interaction. This work is supported by the US DOE and NSF.

  5. Improved Ammonolytic Synthesis, Structure Determination, Electronic Structure, and Magnetic Properties of the Solid Solution Sn(x)Fe(4-x)N (0 ≤ x ≤ 0.9).

    Science.gov (United States)

    Scholz, Tanja; Dronskowski, Richard

    2015-09-08

    We report a synthetic and theoretical study of the solid solution Sn(x)Fe(4-x)N (0 ≤ x ≤ 0.9). A previously published ammonolytic synthesis was successfully modified to achieve the metastable nitrides in phase-pure quality out of many competing phases. As TG-DSC measurements show, the thermal stability of the nitrides increases with increasing tin content. The Sn(x)Fe(4-x)N series of compounds adopts an antiperovskite-like structure in space group Pm3̅m. Various experimental and theoretical methods provide evidence that the iron substitution by tin exclusively takes place at Wyckoff position 1a and leads to a Vegard-type behavior of the lattice parameter over the compositional range, with an expection for a small internal miscibility gap around Sn(0.33)Fe(3.67)N of unknown cause. For highly tin-substituted iron nitrides the composition was clarified by prompt gamma-ray activation analysis (PGAA) and determined as Sn(0.78(3))Fe(3.22(4))N(0.95(3)) evidencing a fully occupied nitrogen position. Magnetic measurements reveal a linear weakening of ferromagnetic interactions with increasing tin concentration.

  6. Structural and magnetic properties of the layered

    Indian Academy of Sciences (India)

    The brownmillerite-type layered compound Ca2.375La0.125Sr0.5GaMn2O8 has been synthesized. The crystal and magnetic structures have been refined by the Rietveld analysis of the neutron powder diffraction patterns at 300 and 20 K. This compound crystallizes in the orthorhombic symmetry under the space group ...

  7. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

  8. Determining magnetic susceptibilities of everyday materials using an electronic balance

    Science.gov (United States)

    Laumann, Daniel; Heusler, Stefan

    2017-05-01

    The magnetic properties of an object and its interaction with an external magnetic field can be described through the magnetic (volume) susceptibility χV, which divides nearly all kinds of matter into diamagnetic, paramagnetic, and ferromagnetic substances. Quantitative measurements of χV are usually technically sophisticated or require the investigation of substances with high values of χV to reveal meaningful results. Here, we show that both diamagnetic and paramagnetic effects in everyday materials can be measured using only an electronic balance and a neodymium magnet, both of which are within the reach of typical introductory college and high school physics classrooms. The experimental results match related literature values remarkably well.

  9. Crystal structure and magnetism of UOsAl

    Science.gov (United States)

    Andreev, A. V.; Daniš, S.; Šebek, J.; Henriques, M. S.; Vejpravová, J.; Gorbunov, D. I.; Havela, L.

    2017-04-01

    Crystal structure, magnetization, and specific heat were studied on single crystal of uranium intermetallic compound UOsAl. It is a hexagonal Laves phase of MgZn2 type, space group P63/mmc, with lattice parameters a=536.4 pm, c=845.3 pm. Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). The compound is a weakly temperature-dependent paramagnet with magnetic susceptibility of ≈1.5*10-8 m3 mol-1 (at T=2 K), which is slightly higher with magnetic field along the a-axis compared to the c-axis. The Sommerfeld coefficient of electronic specific heat has moderate value of γ=36 mJ mol-1 K-2.

  10. Electronic Structure of Rare-Earth Metals. II. Positron Annihilation

    DEFF Research Database (Denmark)

    Williams, R. W.; Mackintosh, Allan

    1968-01-01

    The angular correlation of the photons emitted when positrons annihilate with electrons has been studied in single crystals of the rare-earth metals Y, Gd, Tb, Dy, Ho, and Er, and in a single crystal of an equiatomic alloy of Ho and Er. A comparison of the results for Y with the calculations...... of Loucks shows that the independent-particle model gives a good first approximation to the angular distribution, although correlation effects probably smear out some of the structure. The angular distributions from the heavy rare-earth metals are very similar to that from Y and can be understood...... surface normal to the c axis. The same aspects of the Fermi surface are believed to be important in determining the stability of the periodic magnetic structures formed in some of the metals, and there is a strong correlation between the structure in the angular distribution and the magnetic properties...

  11. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...... is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum...

  12. Effects of electron inertia in collisionless magnetic reconnection

    Energy Technology Data Exchange (ETDEWEB)

    Andrés, Nahuel, E-mail: nandres@iafe.uba.ar; Gómez, Daniel [Instituto de Astronomía y Física del Espacio, CC. 67, suc. 28, 1428, Buenos Aires (Argentina); Departamento de Física, Facultad de Ciencias Exactas y Naturales, Univrsidad de Buenos Aires, Pabellón I, 1428, Buenos Aires (Argentina); Martin, Luis; Dmitruk, Pablo [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Univrsidad de Buenos Aires, Pabellón I, 1428, Buenos Aires (Argentina)

    2014-07-15

    We present a study of collisionless magnetic reconnection within the framework of full two-fluid MHD for a completely ionized hydrogen plasma, retaining the effects of the Hall current, electron pressure and electron inertia. We performed 2.5D simulations using a pseudo-spectral code with no dissipative effects. We check that the ideal invariants of the problem are conserved down to round-off errors. Our numerical results confirm that the change in the topology of the magnetic field lines is exclusively due to the presence of electron inertia. The computed reconnection rates remain a fair fraction of the Alfvén velocity, which therefore qualifies as fast reconnection.

  13. Electronic Structure of Semiconductor Interfaces.

    Science.gov (United States)

    1984-11-01

    crystal- line form of SiO 2 , diamond-like beta cristobalite . Nearly perfect registry between Si and Si0 2 is obtained by placing the (100) face of the...use beta cristobalite , 3 1 except that we will straighten out the Si-O-Si bonds in the actual structure, making them all linear rather than crooked jall...unit cube edge of idealized diamond-like SiO 2 becomes 7.543 A, which is 5 percent larger than the unit cube edge of actual beta cristobalite , 7.16 A

  14. Laboratory observation of electron phase-space holes during magnetic reconnection.

    Science.gov (United States)

    Fox, W; Porkolab, M; Egedal, J; Katz, N; Le, A

    2008-12-19

    We report the observation of large-amplitude, nonlinear electrostatic structures, identified as electron phase-space holes, during magnetic reconnection experiments on the Versatile Toroidal Facility at MIT. The holes are positive electric potential spikes, observed on high-bandwidth ( approximately 2 GHz) Langmuir probes. Investigations with multiple probes establish that the holes travel at or above the electron thermal speed and have a three-dimensional, approximately spherical shape, with a scale size approximately 2 mm. This corresponds to a few electron gyroradii, or many tens of Debye lengths, which is large compared to holes considered in simulations and observed by satellites, whose length scale is typically only a few Debye lengths. Finally, a statistical study over many discharges confirms that the holes appear in conjunction with the large inductive electric fields and the creation of energetic electrons associated with the magnetic energy release.

  15. Study on magnetic field generation and electron collimation in overdense plasmas

    Directory of Open Access Journals (Sweden)

    Cai Hongbo

    2013-11-01

    Full Text Available An analytical fluid model is proposed for artificially collimating fast electron beams produced in interaction of ultraintense laser pulses with specially engineered sandwich structure targets. The theory reveals that in low-density-core structure targets, the magnetic field is generated by the rapid change of the flow velocity of the background electrons in transverse direction (perpendicular to the flow velocity caused by the density jump. It is found that the spontaneously generated magnetic field reaches as high as 100 MG, which is large enough to collimate fast electron transport in overdense plasmas. This theory is also supported by numerical simulations performed using a two-dimensional particle-in-cell code. It is found that the simulation results agree well with the theoretical analysis.

  16. A study of magnetic properties of hard and soft magnetic materials by Lorentz transmission electron microscopy and magnetic x-ray circular dichroism

    CERN Document Server

    Pickford, R A

    2001-01-01

    iron spin and orbital magnetic moments were found to decrease with increasing iron content. In collaboration with CEA Saclay, Paris, a set of cobalt elements were patterned by electron beam lithography. The elements were designed to isolate domain walls and to monitor their movement in an applied field. The shape anisotropy of the element was found to be too large for the insitu magnetic field to flip the magnetisation. The domain walls found in the as received magnetic state were associated with defects in the structure of the element. The magnetisation process was compared to micromagnetic simulations, A further study of magnetic elements was made to study the competition of anisotropy in patterned cobalt dots. The shape anisotropy was calculated and the crystalline anisotropy of the cobalt film was measured. The dots (rectangles) were patterned so that the shape anisotropy was comparable to the crystalline anisotropy of the cobalt. The dots were patterned at 45 degrees to the crystalline anisotropy. This t...

  17. Neutron scattering studies of modulated magnetic structures

    Energy Technology Data Exchange (ETDEWEB)

    Aagaard Soerensen, Steen

    1999-08-01

    This report describes investigations of the magnetic systems DyFe{sub 4}Al{sub 8} and MnSi by neutron scattering and in the former case also by X-ray magnetic resonant scattering. The report is divided into three parts: An introduction to the technique of neutron scattering with special emphasis on the relation between the scattering cross section and the correlations between the scattering entities of the sample. The theoretical framework of neutron scattering experiments using polarized beam technique is outlined. The second part describes neutron and X-ray scattering investigation of the magnetic structures of DyFe{sub 4}Al{sub 8}. The Fe sublattice of the compound order at 180 K in a cycloidal structure in the basal plane of the bct crystal structure. At 25 K the ordering of the Dy sublattice shows up. By the element specific technique of X-ray resonant magnetic scattering, the basal plane cycloidal structure was also found for the Dy sublattice. The work also includes neutron scattering studies of DyFe{sub 4}Al{sub 8} in magnetic fields up to 5 T applied along a <110> direction. The modulated structure at the Dy sublattice is quenched by a field lower than 1 T, whereas modulation is present at the Fe sublattice even when the 5 T field is applied. In the third part of the report, results from three small angle neutron experiments on MnSi are presented. At ambient pressure, a MnSi is known to form a helical spin density wave at temperature below 29 K. The application of 4.5 kbar pressure intended as hydrostatic decreased the Neel temperature to 25 K and changed the orientation of the modulation vector. To understand this reorientation within the current theoretical framework, anisotropic deformation of the sample crystal must be present. The development of magnetic critical scattering with an isotropic distribution of intensity has been studied at a level of detail higher than that of work found in the literature. Finally the potential of a novel polarization

  18. Electronic structure of metallic antiperovskite compound GaCMn$_3$

    OpenAIRE

    Shim, J. H.; Kwon, S. K.; Min, B. I.

    2002-01-01

    We have investigated electronic structures of antiperovskite GaCMn$_3$ and related Mn compounds SnCMn$_3$, ZnCMn$_3$, and ZnNMn$_3$. In the paramagnetic state of GaCMn$_3$, the Fermi surface nesting feature along the $\\Gamma{\\rm R}$ direction is observed, which induces the antiferromagnetic (AFM) spin ordering with the nesting vector {\\bf Q} $\\sim \\Gamma{\\rm R}$. Calculated susceptibilities confirm the nesting scenario for GaCMn$_3$ and also explain various magnetic structures of other antipe...

  19. Structure effects on the magnetism of AgCo nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Crisan, O. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece) and National Institute for Materials Physics, PO Box MG-7, 76900 Bucharest (Romania)]. E-mail: ocrisan@yahoo.com; Angelakeris, M. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Simeonidis, K. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Kehagias, Th. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Komninou, Ph. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Giersig, M. [Caesar Research Center, Ludwig-Erhard-Allee 2, 53175 Bonn (Germany); Flevaris, N.K. [Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece)

    2006-11-15

    Fabrication by colloidal chemistry and an extended structural and magnetic investigation are reported for AgCo bimetallic colloidal nanoparticles using X-ray diffraction, transmission electron microscopy and superconducting quantum interference device magnetometry. The AgCo nanoparticles exhibit a core-shell structure, with a face-centred cubic Ag core and a hexagonal close-packed Co (either complete or partial) shell. A bimodal size distribution of superparamagnetic (SPM) nanoparticles together with a small fraction of nanoparticles ferromagnetic at room temperature has been determined and their influence on magnetic properties is discussed. The arrays of self-assembled nanoparticles exhibit a lack of saturation of magnetisation and typical SPM behaviour. The annealing of the arrays greatly enhances the ferromagnetic character of the samples. Finally, the observed magnetic behaviour of the AgCo nanoparticles is correlated with surface spin disorder induced by the particular structural features of the sample, high fraction of magnetic atoms in surface states and finite-size effects.

  20. Crystal structure and magnetism of UOsAl

    Energy Technology Data Exchange (ETDEWEB)

    Andreev, A.V., E-mail: andreev@fzu.cz [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Daniš, S. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic); Šebek, J.; Henriques, M.S.; Vejpravová, J. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Gorbunov, D.I. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Dresden High Magnetic Field Laboratory (HLD-EMFL), Helmholtz-Zentrum, Dresden-Rossendorf, D-01314 Dresden (Germany); Havela, L. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic)

    2017-04-15

    Crystal structure, magnetization, and specific heat were studied on single crystal of uranium intermetallic compound UOsAl. It is a hexagonal Laves phase of MgZn{sub 2} type, space group P6{sub 3}/mmc, with lattice parameters a=536.4 pm, c=845.3 pm. Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). The compound is a weakly temperature-dependent paramagnet with magnetic susceptibility of ≈1.5*10{sup −8} m{sup 3} mol{sup −1} (at T=2 K), which is slightly higher with magnetic field along the a-axis compared to the c-axis. The Sommerfeld coefficient of electronic specific heat has moderate value of γ=36 mJ mol{sup −1} K{sup −2}. - Highlights: • Crystal structure and magnetic properties were studied on single crystal of UOsAl with hexagonal structure of MgZn{sub 2} type. • Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). • UOsAl has paramagnetic ground state as the compounds with T=Fe and Ru, i.e. 3d and 4d analogues of Os.

  1. Magnetic Johnson Noise Constraints on Electron Electric Dipole Moment Experiments

    Energy Technology Data Exchange (ETDEWEB)

    Munger, C.

    2004-11-18

    Magnetic fields from statistical fluctuations in currents in conducting materials broaden atomic linewidths by the Zeeman effect. The constraints so imposed on the design of experiments to measure the electric dipole moment of the electron are analyzed. Contrary to the predictions of Lamoreaux [S.K. Lamoreaux, Phys. Rev. A60, 1717(1999)], the standard material for high-permeability magnetic shields proves to be as significant a source of broadening as an ordinary metal. A scheme that would replace this standard material with ferrite is proposed.

  2. New Electron Cloud Detectors for the PS Main Magnets

    CERN Document Server

    Yin Vallgren, Ch; Gilardoni, S; Taborelli, M; Neupert, H; Ferreira Somoza, J

    2014-01-01

    Electron cloud (EC) has already been observed during normal operation of the PS, therefore it is necessary to study its in fluence on any beam instability for the future LHC Injector Upgrade (LIU). Two new electron cloud detectors have been discussed, developed and installed during the Long Shutdown (LS1) in one of the PS main magnets. The first measurement method is based on current measurement by using a shielded button-type pick-up. Due to the geometry and space limitation in the PS magnet, the button-type pick-up made of a 96%Al2O3 block coated with a thin layer of solvent-based Ag painting, placed 30 degrees to the bottom part of the vacuum chamber was installed in the horizontal direction where the only opening of the magnet coil is. The other newly developed measurement method is based on detection of photons emitted by the electrons from the electron cloud impinging on the vacuum chamber walls. The emitted photons are reected to a quartz window. A MCP-PMT (Micro-Channel Plate Photomultiplier Tube) wit...

  3. Localized Electron Heating by Strong Guide-Field Magnetic Reconnection

    Science.gov (United States)

    Guo, Xuehan; Sugawara, Takumichi; Inomoto, Michiaki; Yamasaki, Kotaro; Ono, Yasushi; UTST Team

    2015-11-01

    Localized electron heating of magnetic reconnection was studied under strong guide-field (typically Bt 15Bp) using two merging spherical tokamak plasmas in Univ. Tokyo Spherical Tokamak (UTST) experiment. Our new slide-type two-dimensional Thomson scattering system documented for the first time the electron heating localized around the X-point. The region of high electron temperature, which is perpendicular to the magnetic field, was found to have a round shape with radius of 2 [cm]. Also, it was localized around the X-point and does not agree with that of energy dissipation term Et .jt . When we include a guide-field effect term Bt / (Bp + αBt) for Et .jt where α =√{ (vin2 +vout2) /v∥2 } , the energy dissipation area becomes localized around the X-point, suggesting that the electrons are accelerated by the reconnection electric field parallel to the magnetic field and thermalized around the X-point. This work was supported by JSPS A3 Foresight Program ``Innovative Tokamak Plasma Startup and Current Drive in Spherical Torus,'' a Grant-in-Aid from the Japan Society for the Promotion of Science (JSPS) Fellows 15J03758.

  4. Permanent magnet electron beam ion source/trap systems with bakeable magnets for improved operation conditions.

    Science.gov (United States)

    Schmidt, M; Zschornack, G; Kentsch, U; Ritter, E

    2014-02-01

    The magnetic system of a Dresden electron beam ion source (EBIS) generating the necessary magnetic field with a new type of permanent magnet made of high energy density NdFeB-type material operable at temperatures above 100 °C has been investigated and tested. The employment of such kind of magnets provides simplified operation without the time-consuming installation and de-installation procedures of the magnets for the necessary baking of the ion source after commissioning and maintenance work. Furthermore, with the use of a new magnetization technique the geometrical filling factor of the magnetic Dresden EBIS design could be increased to a filling factor of 100% leading to an axial magnetic field strength of approximately 0.5 T exceeding the old design by 20%. Simulations using the finite element method software Field Precision and their results compared with measurements are presented as well. It could be shown that several baking cycles at temperatures higher than 100 °C did not change the magnetic properties of the setup.

  5. Perspective: Probing 2-D magnetic structures in a 3-D world

    Directory of Open Access Journals (Sweden)

    A. J. Grutter

    2016-03-01

    Full Text Available Magnetic interfaces have been identified as promising systems upon which to base next-generation spintronic devices. In these nearly two-dimensional systems, deviations from bulk electronic structure and competition between nearly degenerate magnetic ground states allow the stabilization of widely tunable emergent properties. However, ever smaller length scales pose new challenges which must be overcome in order to understand and control magnetic properties at the atomic level. Using recent examples in oxide heterostructures and topological insulators, we discuss how combining techniques such as neutron scattering, X-ray scattering, X-ray spectroscopy, and transmission electron microscopy enables the probing of magnetism on the Angstrom scale.

  6. Magnetic-field generation and electron-collimation analysis for propagating fast electron beams in overdense plasmas.

    Science.gov (United States)

    Cai, Hong-Bo; Zhu, Shao-Ping; Chen, Mo; Wu, Si-Zhong; He, X T; Mima, Kunioki

    2011-03-01

    An analytical fluid model is proposed for artificially collimating fast electron beams produced in the interaction of ultraintense laser pulses with specially engineered low-density-core-high-density-cladding structure targets. Since this theory clearly predicts the characteristics of the spontaneously generated magnetic field and its dependence on the plasma parameters of the targets transporting fast electrons, it is of substantial relevance to the target design for fast ignition. The theory also reveals that the rapid changing of the flow velocity of the background electrons in a transverse direction (perpendicular to the flow velocity) caused by the density jump dominates the generation of a spontaneous interface magnetic field for these kinds of targets. It is found that the spontaneously generated magnetic field reaches as high as 100 MG, which is large enough to collimate fast electron transport in overdense plasmas. This theory is also supported by numerical simulations performed using a two-dimensional particle-in-cell code. It is found that the simulation results agree well with the theoretical analysis.

  7. Dynamics, magnetic properties, and electron binding energies of H2O2 in water.

    Science.gov (United States)

    C Cabral, Benedito J

    2017-06-21

    Results for the magnetic properties and electron binding energies of H2O2 in liquid water are presented. The adopted methodology relies on the combination of Born-Oppenheimer molecular dynamics and electronic structure calculations. The Keal-Tozer functional was applied for predicting magnetic shieldings and H2O2 intramolecular spin-spin coupling constants. Electron binding energies were calculated with electron propagator theory. In water, H2O2 is a better proton donor than proton acceptor, and the present results indicate that this feature is important for understanding magnetic properties in solution. In comparison with the gas-phase, H2O2 atoms are deshielded in water. For oxygen atoms, the deshielding is mainly determined by structural/conformational changes. Hydrogen-bond interactions explain the deshielding of protons in water. The predicted chemical shift for the H2O2 protons in water (δ∼11.8 ppm) is in good agreement with experimental information (δ=11.2 ppm). The two lowest electron binding energies of H2O2 in water (10.7±0.5 and 11.2±0.5 eV) are in reasonable agreement with experiment. In keeping with data from photoelectron spectroscopy, an ∼1.6 eV red-shift of the two first ionisation energies relative to the gas-phase is observed in water. The strong dependence of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between the σ(17O) magnetic shielding constant and the energy gap between the [2a] lowest valence and [1a] core orbitals of H2O2.

  8. Dynamics, magnetic properties, and electron binding energies of H2O2 in water

    Science.gov (United States)

    C. Cabral, Benedito J.

    2017-06-01

    Results for the magnetic properties and electron binding energies of H2O2 in liquid water are presented. The adopted methodology relies on the combination of Born-Oppenheimer molecular dynamics and electronic structure calculations. The Keal-Tozer functional was applied for predicting magnetic shieldings and H2O2 intramolecular spin-spin coupling constants. Electron binding energies were calculated with electron propagator theory. In water, H2O2 is a better proton donor than proton acceptor, and the present results indicate that this feature is important for understanding magnetic properties in solution. In comparison with the gas-phase, H2O2 atoms are deshielded in water. For oxygen atoms, the deshielding is mainly determined by structural/conformational changes. Hydrogen-bond interactions explain the deshielding of protons in water. The predicted chemical shift for the H2O2 protons in water (δ ˜11.8 ppm) is in good agreement with experimental information (δ =11.2 ppm). The two lowest electron binding energies of H2O2 in water (10.7 ±0.5 and 11.2 ±0.5 eV) are in reasonable agreement with experiment. In keeping with data from photoelectron spectroscopy, an ˜1.6 eV red-shift of the two first ionisation energies relative to the gas-phase is observed in water. The strong dependence of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between the σ(17O) magnetic shielding constant and the energy gap between the [2a] lowest valence and [1a] core orbitals of H2O2.

  9. Tuning the magnetism of epitaxial cobalt oxide thin films by electron beam irradiation

    Science.gov (United States)

    Lan, Q. Q.; Zhang, X. J.; Shen, X.; Yang, H. W.; Zhang, H. R.; Guan, X. X.; Wang, W.; Yao, Y.; Wang, Y. G.; Peng, Y.; Liu, B. G.; Sun, J. R.; Yu, R. C.

    2017-07-01

    Tuning magnetic properties of perovskite thin films is a central topic of recent studies because of its fundamental significance. In this work, we demonstrated the modification of the magnetism of L a0.9C a0.1Co O3 (LCCO) thin films by introducing a stripelike superstructure in a controllable manner using electron beam irradiation (EBI) in a transmission electron microscope. The microstructure, electronic structure, strain change, and origin of magnetism of the LCCO thin films were studied in detail using aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, and ab initio calculations based on density functional theory. The results indicate that the EBI-induced unit cell volume expansion accompanies the formation of oxygen vacancies and leads to the spin state transition of Co ions. The low spin state of C o4 + ions depress the stripelike superstructure, while higher spin states of Co ions with lower valences are conductive to the formation of "dark stripes". Our work clarifies the origin of magnetism of epitaxial LCCO thin films, benefiting a comprehensive understanding of correlated physics in cobalt oxide thin films.

  10. Electronic structure, stability and magnetic properties of small M{sub 1–2}Cr (M = Fe, Co, and Ni) alloy encapsulated inside a (BN){sub 48} cage

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Wenjuan [School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004 (China); School of Chemistry and Chemical Engineering, Shanxi Datong University, Datong, 037009 (China); Jia, Jianfeng, E-mail: jiajf@dns.sxnu.edu.cn [School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004 (China); Lv, Jin; Wu, Haishun [School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004 (China)

    2015-09-04

    The geometrical structure and magnetic properties of M{sub 1–2}Cr (M = Fe, Co, and Ni) alloy clusters inside a (BN){sub 48} cage were calculated at the BPW91/LANL2DZ level of theory. The doping with Cr significantly changed the magnetic properties of the transition-metal clusters. When M{sub 1–2}Cr alloys were placed inside a (BN){sub 48} cage, the alloy clusters interacted strongly with the cage, and the M{sub 1–2}Cr@(BN){sub 48} clusters showed high stability. Moreover, Cr-doped magnetic metal clusters preferably occupied positions off-center and near the hexagonal rings of (BN){sub 48} cages. Thus, the (BN){sub 48} cages can be used to increase the stability of M{sub 1–2}Cr alloys, and retain their magnetic nature, except for CoCr and Ni{sub 2}Cr clusters. - Highlights: • Doping with Cr significantly changed the magnetic properties of the transition-metal clusters. • The M{sub 1–2}Cr clusters occupy position off-center and near the hexagonal ring of the (BN){sub 48} cages. • The (BN){sub 48} cages can be used to increase the stability of the small magnetic clusters.

  11. Magnetic Field Structure in Relativistic Jets

    Directory of Open Access Journals (Sweden)

    Jermak Helen

    2013-12-01

    Full Text Available Relativistic jets are ubiquitous when considering an accreting black hole. Two of the most extreme examples of these systems are blazars and gamma-ray bursts (GRBs, the jets of which are thought to be threaded with a magnetic field of unknown structure. The systems are made up of a black hole accreting matter and producing, as a result, relativistic jets of plasma from the poles of the black hole. Both systems are viewed as point sources from Earth, making it impossible to spatially resolve the jet. In order to explore the structure of the magnetic field within the jet we take polarisation measurements with the RINGO polarimeters on the world’s largest fully autonomous, robotic optical telescope: The Liverpool Telescope. Using the polarisation degree and angle measured by the RINGO polarimeters it is possible to distinguish between global magnetic fields created in the central engine and random tangled magnetic fields produced locally in shocks. We also monitor blazar sources regularly during quiescence with periods of flaring monitored more intensively. Reported here are the early polarisation results for GRBs 060418 and 090102, along with future prospects for the Liverpool Telescope and the RINGO polarimeters.

  12. First Principles Study of Electronic and Magnetic Properties of Co-Doped Armchair Graphene Nanoribbons

    Directory of Open Access Journals (Sweden)

    Biao Li

    2015-01-01

    Full Text Available Using the first principles calculations, we have studied the atomic and electronic structures of single Co atom incorporated with divacancy in armchair graphene nanoribbon (AGNR. Our calculated results show that the Co atom embedded in AGNR gives rise to significant impacts on the band structures and the FM spin configuration is the ground state. The presence of the Co doping could introduce magnetic properties. The calculated results revealed the arising of spin gapless semiconductor characteristics with doping near the edge in both ferromagnetic (FM and antiferromagnetic (AFM magnetic configurations, suggesting the robustness for potential application of spintronics. Moreover, the electronic structures of the Co-doped AGNRs are strongly dependent on the doping sites and the edge configurations.

  13. High performance hybrid magnetic structure for biotechnology applications

    Science.gov (United States)

    Humphries, David E [El Cerrito, CA; Pollard, Martin J [El Cerrito, CA; Elkin, Christopher J [San Ramon, CA

    2009-02-03

    The present disclosure provides a high performance hybrid magnetic structure made from a combination of permanent magnets and ferromagnetic pole materials which are assembled in a predetermined array. The hybrid magnetic structure provides means for separation and other biotechnology applications involving holding, manipulation, or separation of magnetic or magnetizable molecular structures and targets. Also disclosed are further improvements to aspects of the hybrid magnetic structure, including additional elements and for adapting the use of the hybrid magnetic structure for use in biotechnology and high throughput processes.

  14. Electron beam welding of copper-Monel facilitated by circular magnetic shields

    Science.gov (United States)

    Lamb, J. N.

    1966-01-01

    High permeability, soft magnetic rings are placed on both sides of electron beam weld seams in copper-Monel circular joint. This eliminates deflection of the electron beam caused by magnetic fields present in the weld area.

  15. Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations

    Energy Technology Data Exchange (ETDEWEB)

    AlGhamdi, Ghadah S [King Abdulaziz University Physics Department Faculty of Science PO Box 80203 Jeddah 21589 (Saudi Arabia); AlZahrani, A.Z., E-mail: azalzahrani@kau.edu.sa [King Abdulaziz University Physics Department Faculty of Science PO Box 80203 Jeddah 21589 (Saudi Arabia)

    2012-10-01

    Based on the spin generalized gradient approximation ({sigma}GGA) of the density functional theory (DFT), the structural, magnetic, and electronic properties of Mn-doped ZnO structure have thoroughly been investigated. It is found that the Mn atom prefers to substitute one of the Zn atoms, producing the energetically most stable configuration for the Mn-doped ZnO structure. Employing the Hubbard potential within the calculations suggests various changes and modifications to the structural, magnetic and electronic properties of the Mn-doped ZnO. Our calculations reveal that the local magnetic moment at the Mn site using the ordinary {sigma}GGA functional is 4.84 {mu}{sub B}/Mn, which is smaller than that evaluated by including the Hubbard potential of 5.04 {mu}{sub B}/Mn. Overall, the electronic band structure of the system, within the {sigma}GGA+U, is half-metallic, with metallic nature for the majority state and semiconducting nature for the minority state. Simulated scanning tunneling microscopy (STM) images for both unoccupied and occupied states indicate siginficant brightness on both Zn and Mn atoms and much brighter protrusions around the O atoms, respectively.

  16. Cryo-electron Microscopy Analysis of Structurally Heterogeneous Macromolecular Complexes.

    Science.gov (United States)

    Jonić, Slavica

    2016-01-01

    Cryo-electron microscopy (cryo-EM) has for a long time been a technique of choice for determining structure of large and flexible macromolecular complexes that were difficult to study by other experimental techniques such as X-ray crystallography or nuclear magnetic resonance. However, a fast development of instruments and software for cryo-EM in the last decade has allowed that a large range of complexes can be studied by cryo-EM, and that their structures can be obtained at near-atomic resolution, including the structures of small complexes (e.g., membrane proteins) whose size was earlier an obstacle to cryo-EM. Image analysis to identify multiple coexisting structures in the same specimen (multiconformation reconstruction) is now routinely done both to solve structures at near-atomic resolution and to study conformational dynamics. Methods for multiconformation reconstruction and latest examples of their applications are the focus of this review.

  17. Structural and Magnetic Response in Bimetallic Core/Shell Magnetic Nanoparticles.

    Science.gov (United States)

    Nairan, Adeela; Khan, Usman; Iqbal, Munawar; Khan, Maaz; Javed, Khalid; Riaz, Saira; Naseem, Shahzad; Han, Xiufeng

    2016-04-14

    Bimagnetic monodisperse CoFe₂O₄/Fe₃O₄ core/shell nanoparticles have been prepared by solution evaporation route. To demonstrate preferential coating of iron oxide onto the surface of ferrite nanoparticles X-ray diffraction (XRD), High resolution transmission electron microscope (HR-TEM) and Raman spectroscopy have been performed. XRD analysis using Rietveld refinement technique confirms single phase nanoparticles with average seed size of about 18 nm and thickness of shell is 3 nm, which corroborates with transmission electron microscopy (TEM) analysis. Low temperature magnetic hysteresis loops showed interesting behavior. We have observed large coercivity 15.8 kOe at T = 5 K, whereas maximum saturation magnetization (125 emu/g) is attained at T = 100 K for CoFe₂O₄/Fe₃O₄ core/shell nanoparticles. Saturation magnetization decreases due to structural distortions at the surface of shell below 100 K. Zero field cooled (ZFC) and Field cooled (FC) plots show that synthesized nanoparticles are ferromagnetic till room temperature and it has been noticed that core/shell sample possess high blocking temperature than Cobalt Ferrite. Results indicate that presence of iron oxide shell significantly increases magnetic parameters as compared to the simple cobalt ferrite.

  18. Structural and Magnetic Response in Bimetallic Core/Shell Magnetic Nanoparticles

    Science.gov (United States)

    Nairan, Adeela; Khan, Usman; Iqbal, Munawar; Khan, Maaz; Javed, Khalid; Riaz, Saira; Naseem, Shahzad; Han, Xiufeng

    2016-01-01

    Bimagnetic monodisperse CoFe2O4/Fe3O4 core/shell nanoparticles have been prepared by solution evaporation route. To demonstrate preferential coating of iron oxide onto the surface of ferrite nanoparticles X-ray diffraction (XRD), High resolution transmission electron microscope (HR-TEM) and Raman spectroscopy have been performed. XRD analysis using Rietveld refinement technique confirms single phase nanoparticles with average seed size of about 18 nm and thickness of shell is 3 nm, which corroborates with transmission electron microscopy (TEM) analysis. Low temperature magnetic hysteresis loops showed interesting behavior. We have observed large coercivity 15.8 kOe at T = 5 K, whereas maximum saturation magnetization (125 emu/g) is attained at T = 100 K for CoFe2O4/Fe3O4 core/shell nanoparticles. Saturation magnetization decreases due to structural distortions at the surface of shell below 100 K. Zero field cooled (ZFC) and Field cooled (FC) plots show that synthesized nanoparticles are ferromagnetic till room temperature and it has been noticed that core/shell sample possess high blocking temperature than Cobalt Ferrite. Results indicate that presence of iron oxide shell significantly increases magnetic parameters as compared to the simple cobalt ferrite. PMID:28335200

  19. Magnetism and electron pairing in high-Tc superconductors

    Science.gov (United States)

    Tsang, T.

    1990-01-01

    Correlated wave functions are used for YBa2Cu3O(7-y) where epsilon(d)-epsilon(p) is about 0 for Cu3d- and 02p-electrons. The electrons are delocalized (metallic) for y less than 0.5 with weak and temperature-independent paramagnetism. In contrast, the systems are conventional antiferromagnetic insulators for y greater than 0.6 with a narrow y between 0.5 and 0.6 transition region. These results are in agreement with magnetic and neutron diffraction data.

  20. Electronic configurations and magnetic anisotropy in organometallic metallocenes

    Energy Technology Data Exchange (ETDEWEB)

    Nawa, Kenji, E-mail: nawa12@nd.phen.mie-u.ac.jp; Kitaoka, Yukie; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori [Department of Physics Engineering, Mie University, Tsu, Mie 514-8507 (Japan)

    2015-05-07

    Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp{sub 2}s) were investigated by means of first principles calculations based on the constraint density functional theory. The results predict that the ground states for M = Cr, Mn, Fe, Co, and Ni are the {sup 3}E{sub 2g}, {sup 2}E{sub 2g}, {sup 1}A{sub 1g}, {sup 2}E{sub 1g}, and {sup 3}A{sub 2g} states, respectively. The magnetizations of the CoCp{sub 2} and NiCp{sub 2} energetically favor highly orienting along the perpendicular and parallel directions to the cyclopentadienyl (Cp) plane, respectively, and the others show almost no preference for the magnetic easy axis.

  1. Electronic and Magnetic Properties of Rare-Earth Metals Doped ZnO Monolayer

    Directory of Open Access Journals (Sweden)

    Changlong Tan

    2015-01-01

    Full Text Available The structural, electronic, and magnetic properties of rare-earth metals doped ZnO monolayer have been investigated using the first-principles calculations. The induced spin polarization is confirmed for Ce, Eu, Gd, and Dy dopings while the induced spin polarization is negligible for Y doping. The localized f states of rare-earth atoms respond to the introduction of a magnetic moment. ZnO monolayer undergoes transition from semiconductor to metal in the presence of Y, Ce, Gd, and Dy doping. More interestingly, Eu doped ZnO monolayer exhibits half-metallic behavior. Our result demonstrates that the RE-doping is an efficient route to modify the magnetic and electronic properties in ZnO monolayer.

  2. Magnetic, electronic and optical properties of different graphene, BN and BC2N nanoribbons

    Science.gov (United States)

    Guerra, T.; Leite, L.; Azevedo, S.; de Lima Bernardo, B.

    2017-04-01

    Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, form, arrangement of atoms and width of nanoribbons drastically change their properties. However, magnetic, electronic and optical properties of armchair, chevron and sawtooth of graphene, BN and BC2N nanoribbons are not fully understood so far. Here, we make use of first-principles calculations based on the density functional theory (DFT) to investigate the structural, magnetic, electronic and optical properties of nanoribbons of graphene, boron nitride and BC2N with armchair edge, chevron-type and sawtooth forms. The lowest formation energies were found for the armchair and chevron nanoribbons of graphene and boron nitride. We have shown that the imbalance of carbon atoms between different sublattices generates a net magnetic moment. Chevron-type nanoribbons of BC2N and graphene showed a band gap comparable with silicon, and a high light absorption in the visible spectrum when compared to the other configurations.

  3. Imaging Magnetic Vortices Dynamics Using Lorentz Electron Microscopy with GHz Excitations

    Science.gov (United States)

    Zhu, Yimei

    2015-03-01

    Magnetic vortices in thin films are naturally formed spiral spin configurations with a core polarization pointing out of the film plane. They typically represent ground states with high structural and thermal stability as well as four different chirality-polarity combinations, offering great promise in the development of spin-based devices. For applications to spin oscillators, non-volatile memory and logic devices, the fundamental understanding and precise control of vortex excitations and dynamic switching behavior are essential. The compact dimensionality and fast spin dynamics set grand challenges for direct imaging technologies. Recently, we have developed a unique method to directly visualize the dynamic magnetic vortex motion using advanced Lorentz electron microscopy combined with GHz electronic excitations. It enables us to map the orbit of a magnetic vortex core in a permalloy square with Material Sciences and Engineering Division, under Contract No. DE-AC02-98CH10886.

  4. Improving the magnetic field homogeneity by varying magnetic field structure in a geophone

    Science.gov (United States)

    Hong, Li; Wang, Wentao; Yao, Zhenjing; Gao, Qiang; Han, Zhiming

    2018-01-01

    The magnetic field structure is a key factor that affects performance of the magneto-electric geophone. In order to enhance the magnetic field homogeneity and magnetic induction intensity of the magnetic field structure, this paper proposes a new magnetic field structure. It consists of two cylindrical permanent magnets: an H-type magnetic boot and an external magnetic yoke. The proposed magnetic field structure can broaden the range of a uniform magnetic field and increase the magnetic field intensity of working air-gap. To confirm the validity of the design, the finite element analysis and real measurement experiments were conducted. The finite element simulations using the ANASYS Electromagnetics Suite 17.2.0 showed that the air-gap magnetic induction intensity is increased and the work space with a uniform magnetic field is broadened. Meanwhile, the output voltage of the coil is increased, and the harmonic distortion rate of output voltage is reduced. According to the real measurement experimental results, compared with the traditional magnetic field structure, the uniform range of the magnetic field is improved 23% in the entire air-gap path, and the magnetic induction intensity enhances 24% over the proposed new magnetic field structure.

  5. Electron-Phonon coupling in magnetized semiconductor quantum plasmas

    Science.gov (United States)

    Ghosh, S.; Muley, Apurva

    2017-05-01

    Present paper deals with electron-phonon coupling in piezoelectric n-type magnetized semiconductor plasma under quantum regime. A quantum modified dispersion relation is derived for the evolution of desired electron-phonon coupling in semiconductor plasma using quantum hydrodynamic (QHD) model. The main ingredients of this study are the role of non-dimensional quantum parameter-H and externally applied magneto-static field. The presence of quantum parameter-H includes the contributions of Fermi degenerate pressure and quantum diffraction. It represents the ratio of plasmon energy to Fermi energy of the system, hence is a function of doping concentration n0. An expression for gain coefficient of acoustic wave is obtained in terms of quantum parameter-H and magnetic field under the collision dominated limit. We present the effects of doping in medium and orientation of magnetic field on gain profile of acoustic wave. The results show that the presence of magnetic field and quantum effects through quantum parameter-H effectively modifies the gain per unit length of acoustic wave.

  6. The existence of the fine electronic structure in LaCoO3

    OpenAIRE

    Ropka, Z.; Radwanski, R. J.

    2000-01-01

    We argue that in LaCoO3 exists the fine electronic structure associated with the atomic-like states of the Co3+ ions and caused by the crystal-field and intra-atomic spin-orbit interactions. This low-energy fine electronic structure has to be taken into account for any meaningful analysis of electronic and magnetic properties of LaCoO3.

  7. Identification of magnetic Fe-Ti oxides in marine sediments by electron backscatter diffraction in scanning electron microscopy

    NARCIS (Netherlands)

    Franke, C.; Pennock, G.M.; Drury, M.R.; Engelmann, R.; Lattard, D.; Garming, J.F.L.; Dobeneck, T. von; Dekkers, M.J.

    2007-01-01

    In paleomagnetic and environmental magnetic studies the magnetomineralogical identification is usually based on a set of rock magnetic parameters, complemented by crystallographic and chemical information retrieved from X-ray diffraction (XRD), (electron) microscopy or energy dispersive spectroscopy

  8. Scanning Probe Evaluation of Electronic, Mechanical and Structural Material Properties

    Science.gov (United States)

    Virwani, Kumar

    2011-03-01

    We present atomic force microscopy (AFM) studies of a range of properties from three different classes of materials: mixed ionic electronic conductors, low-k dielectrics, and polymer-coated magnetic nanoparticles. (1) Mixed ionic electronic conductors are being investigated as novel diodes to drive phase-change memory elements. Their current-voltage characteristics are measured with direct-current and pulsed-mode conductive AFM (C-AFM). The challenges to reliability of the C-AFM method include the electrical integrity of the probe, the sample and the contacts, and the minimization of path capacitance. The role of C-AFM in the optimization of these electro-active materials will be presented. (2) Low dielectric constant (low-k) materials are used in microprocessors as interlayer insulators, a role directly affected by their mechanical performance. The mechanical properties of nanoporous silicate low-k thin films are investigated in a comparative study of nanomechanics measured by AFM and by traditional nanoindentation. Both methods are still undergoing refinement as reliable analytical tools for determining nanomechanical properties. We will focus on AFM, the faster of the two methods, and its developmental challenges of probe shape, cantilever force constant, machine compliance and calibration standards. (3) Magnetic nanoparticles are being explored for their use in patterned media for magnetic storage. Current methods for visualizing the core-shell structure of polymer-coated magnetic nanoparticles include dye-staining the polymer shell to provide contrast in transmission electron microscopy. AFM-based fast force-volume measurements provide direct visualization of the hard metal oxide core within the soft polymer shell based on structural property differences. In particular, the monitoring of adhesion and deformation between the AFM tip and the nanoparticle, particle-by-particle, provides a reliable qualitative tool to visualize core-shell contrast without the use

  9. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  10. Structural and magnetic properties of the Ti/Fe multilayers

    Science.gov (United States)

    Fnidiki, A.; Juraszek, J.; Teillet, J.; Duc, N. H.; Danh, T. M.; Kaabouchi, M.; Sella, C.

    1998-09-01

    The structure and magnetic properties of the rf-sputtered Fe/Ti multilayers with the fixed Ti-layer thicknesses (series 1: tTi=1 nm and series 2: tTi=2 nm) and the variable Fe-layer thicknesses (1 nm⩽tFe⩽6 nm) have been studied by the high-angle x-ray diffraction, transmission electron microscopy, conversion electron Mössbauer spectrometry and vibrating sample magnetometer. The results show that Fe layers with thicknesses less than 1 nm are alloyed forming an amorphous TiFe2 phase. As the Fe-layer thickness increases, the iron-rich crystalline Fe-Ti alloy is formed at the interface and, finally, the pure crystalline α-Fe and Ti layers appear in the center of the individual subsystems. The spin orientation in Fe layers is then strongly aligned in the film plane. However, in the interfacial region, perpendicular spin orientation is evidenced. This perpendicular magnetic anisotropy is associated to the Fe-rich alloy at the interface and is discussed in terms of reduced symmetry effects on the band structure of the 3d(Fe)-itinerant electrons.

  11. Engineering magnetism and electronic properties of silicene by changing adsorption coverage

    Energy Technology Data Exchange (ETDEWEB)

    Ju, Weiwei; Li, Tongwei, E-mail: litjww@126.com; Su, Xiangying; Cui, Hongling; Li, Haisheng

    2016-10-30

    Highlights: • Electronic and magnetic properties of silicene adsorbed by H, C, and F atoms are investigated. • The H adsorption could induce the magnetism in silicene regardless of the concentration of H atoms. • Only low C adsorption concentration can trigger the spin splitting, and F adsorption mainly changes the site of Fermi level. • The abundant electronic and magnetic properties are available in silicene with H, C, and F adsorption. - Abstract: Electronic and magnetic properties of silicene functionalized by H, C, and F atoms at different coverages are studied based on density functional theory. For H and F adatoms, the most stable adsorption sites are top sites. The situation is different for C adatom, and its most preferable adsorption site is valley site. Among the three kinds of adatoms, the magnetism can always be induced by H adsorption, while spin polarization is triggered only in silicene with low C concentration. The F adsorption mainly changes sites of Fermi level. The various band structures of metal, spin gapless semiconductor, and semiconductor can be obtained.

  12. Three-dimensional magnetization structures revealed with X-ray vector nanotomography

    Science.gov (United States)

    Donnelly, Claire; Guizar-Sicairos, Manuel; Scagnoli, Valerio; Gliga, Sebastian; Holler, Mirko; Raabe, Jörg; Heyderman, Laura J.

    2017-07-01

    In soft ferromagnetic materials, the smoothly varying magnetization leads to the formation of fundamental patterns such as domains, vortices and domain walls. These have been studied extensively in thin films of thicknesses up to around 200 nanometres, in which the magnetization is accessible with current transmission imaging methods that make use of electrons or soft X-rays. In thicker samples, however, in which the magnetization structure varies throughout the thickness and is intrinsically three dimensional, determining the complex magnetic structure directly still represents a challenge. We have developed hard-X-ray vector nanotomography with which to determine the three-dimensional magnetic configuration at the nanoscale within micrometre-sized samples. We imaged the structure of the magnetization within a soft magnetic pillar of diameter 5 micrometres with a spatial resolution of 100 nanometres and, within the bulk, observed a complex magnetic configuration that consists of vortices and antivortices that form cross-tie walls and vortex walls along intersecting planes. At the intersections of these structures, magnetic singularities—Bloch points—occur. These were predicted more than fifty years ago but have so far not been directly observed. Here we image the three-dimensional magnetic structure in the vicinity of the Bloch points, which until now has been accessible only through micromagnetic simulations, and identify two possible magnetization configurations: a circulating magnetization structure and a twisted state that appears to correspond to an ‘anti-Bloch point’. Our imaging method enables the nanoscale study of topological magnetic structures in systems with sizes of the order of tens of micrometres. Knowledge of internal nanomagnetic textures is critical for understanding macroscopic magnetic properties and for designing bulk magnets for technological applications.

  13. Magnetic Nanoparticles Aggregation in Magnetic Gel Studied by Electron Magnetic Resonance (EMR

    Directory of Open Access Journals (Sweden)

    Olga N. Sorokina

    2012-04-01

    Full Text Available Aggregation of magnetic nanoparticles immobilized in polymer gels was studied by ferromagnetic resonance and paramagnetic sensor techniques. Ferromagnetic resonance spectra of magnetic gels prepared in the presence of external magnetic field of 1.5 kG were compared to the spectra of gels synthesized in the absence of a magnetic field. Application of a magnetic field led to formation of linear aggregates of magnetic particles in the polymer matrix. The aggregates did not come apart after the field was switched off. The fraction of aggregated particles (of 62(6% and aspect ratio (elongation of the aggregates (12.6(1.3 was determined using paramagnetic sensor technique.

  14. New trend for synthesizing of magnetic nanorods with titanomaghemite structure

    Energy Technology Data Exchange (ETDEWEB)

    Saber, Osama, E-mail: osmohamed@kfu.edu.sa [Faculty of Science, King Faisal University, P.O. Box 400, Al-Hassa 31982 (Saudi Arabia); Egyptian Petroleum Research Institute, Nasr City, P.O. Box 11727, Cairo (Egypt)

    2016-07-15

    This research aims at developing magnetic and optical materials through fabrication of uniform nanorods by facile and novel technique. In this trend, titanium and iron were successfully combined together forming nanorods without template or high temperature by urea hydrolysis. TEM images showed uniform and homogeneous nanorods with dimensions; 10 nm in width and 50 nm in length. In the same time, fine nanoparticles were observed around the nanorods. With further treatment for the nanorods at high temperature and pressure, FESEM images revealed that the dimensions of the rods slightly increased to be 70 nm in length and 12 nm in width with a complete disappearance of the nanoparticles. Using X-ray diffraction, thermal analyses and infrared spectra in addition to the results of the electron microscopy, the oriented attachment mechanism was suggested for the formation of titanium iron oxides nanorods. The magnetic measurements revealed that the prepared nanorods possess ferromagnetic behavior and exhibit high saturation magnetization. Also, the optical properties showed that the nanorods have high absorption in the visible region and possess low band gap energy. Finally, we concluded that it is probably the first time to prepare nanorods by urea hydrolysis. The advanced optical and magnetic properties give the prepared nanorods relevance to use as building blocks in functional nanoscale devices. - Graphical abstract: The present study has a dual aim for developing new and facile method for fabrication of nanorods containing titanomaghemite structure and improving their optical and magnetic properties - Highlights: • Synthesis of titanium iron oxides nanorods with titanomaghemite structure. • Using urea hydrolysis for preparation of nanorods. • Studying of the effect of pressure and temperature on the nanorods. • Enhancement of the magnetic properties of the nanorods in comparison with the nanoparticles. • Improvement of the optical properties of the nanorods

  15. The influence of silicon atom doping phagraphene nanoribbons on the electronic and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yunjin, E-mail: 18165382763@163.com; Chen, Zheng; Hu, Shi; Yu, Genggeng; Peng, Yingying

    2017-06-15

    Highlights: • When carbon atom on 5-6-7 rings is substituted by a silicon atom, the substitution prefers to take place at the edges and heptagon carbon ring. • Si doping can significantly adjust electronic and magnetic properties of PHAGNRs. • Doping can change the bandgaps from 0.14 eV to 0.935 eV, and transfer a semiconductor from a direct bandgap into indirect bandgap for 6-MPHAGNRs. - Abstract: Based on a first-principles approach, the structural, electronic and magnetic properties are investigated systematically of pristine and Si-doped phagraphene nanoribbons (PHAGNRs) with different edges, including zigzag edge (ZPHAGNR) and mixed edge (MPHAGNR). The geometric structure is drastically changed when silicon atom replaces the different carbon atom on 5-6-7 rings of PHAGNRs. The calculations of formation energy show that silicon atom always prefers to substitute carbon atom at the edge position or on heptagon carbon ring both in 6-MPHAGNR and 4-ZPHAGNR. Further studies reveal that Si doping can significantly adjust electronic and magnetic properties of PHAGNRs, and the sizes of bandgaps and magnetic moments depend heavily on the doping position. Besides, doping can transfer a direct bandgap semiconductor into an indirect bandgap semiconductor for MPHAGNR, and separate the band structure near the fermi level for the ZPHAGNR. In addition, the biggest advantage for doping silicon atom in PHAGNRs is that no impurity energy levels are introduced. All these open an approach to design electronic and magnetic nanometer devices based on PHAGNRs in the future.

  16. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun

    1998-10-01

    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  17. Electron transport in the plasma edge with rotating resonant magnetic perturbations at the TEXTOR tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Stoschus, Henning

    2011-10-13

    Small three-dimensional (3D) magnetic perturbations can be used as a tool to control the edge plasma parameters in magnetically confined plasmas in high confinement mode (''H-mode'') to suppress edge instabilities inherent to this regime, the Edge Localized Modes (ELMs). In this work, the impact of rotating 3D resonant magnetic perturbation (RMP) fields on the edge plasma structure characterized by electron density and temperature fields is investigated. We study a low confinement (L-mode) edge plasma (r/a>0.9) with high resistivity (edge electron collisionality {nu}{sup *}{sub e}>4) at the TEXTOR tokamak. The plasma structure in the plasma edge is measured by a set of high resolution diagnostics: a fast CCD camera ({delta}t=20 {mu}s) is set up in order to visualize the plasma structure in terms of electron density variations. A supersonic helium beam diagnostic is established as standard diagnostic at TEXTOR to measure electron density n{sub e} and temperature T{sub e} with high spatial ({delta}r=2 mm) and temporal resolution ({delta}t=20 {mu}s). The measured plasma structure is compared to modeling results from the fluid plasma and kinetic neutral transport code EMC3-EIRENE. A sequence of five new observations is discussed: (1) Imaging of electron density variations in the plasma edge shows that a fast rotating RMP field imposes an edge plasma structure, which rotates with the external RMP rotation frequency of vertical stroke {nu}{sub RMP} vertical stroke =1 kHz. (2) Measurements of the electron density and temperature provide strong experimental evidence that in the far edge a rotating 3D scrape-off layer (SOL) exists with helical exhaust channels to the plasma wall components. (3) Radially inward, the plasma structure at the next rational flux surface is found to depend on the relative rotation between external RMP field and intrinsic plasma rotation. For low relative rotation the plasma structure is dominated by a particle and energy loss

  18. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  19. Investigation of electronic structure, magnetic and transport properties of half-metallic Mn{sub 2}CuSi and Mn{sub 2}ZnSi Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Bhat, Idris Hamid, E-mail: idu.idris@gmail.com; Yousuf, Saleem; Mohiuddin Bhat, Tahir; Gupta, Dinesh C., E-mail: sosfizix@gmail.com

    2015-12-01

    The electronic and magnetic properties of Mn{sub 2}CuSi and Mn{sub 2}ZnSi Heusler alloys have been investigated using full-potential linearized augmented plane wave method. The optimized equilibrium lattice parameters in stable F-43m configuration are found to be 5.75 Å for Mn{sub 2}CuSi and 5.80 Å for Mn{sub 2}ZnSi. Spin-resolved calculations show that the Mn atoms at inequivalent Wyckoff positions have different contributions to the total magnetic moment in the unit cell. The anti-parallel magnetic moments of inequivalent Mn atoms sum to an integer with total magnetic moment per unit cell. The 100% spin-polarization at Fermi energy together with the total magnetic moment of 1.0 µ{sub B} for Mn{sub 2}CuSi and 2.0 µ{sub B} for Mn{sub 2}ZnSi per unit cell, predict that the materials follow M{sub T}=Z{sub T} – 28 Slater–Pauling rule. Both the materials under study exhibit half-metallicity with an energy gap in the spin-down channels. In the study, we predict a rather fine value of Seebeck coefficient. Further, the decreasing electrical conductivity with temperature shows a metallic character in spin-up configurations, while the electrical conductivity of spin-down states follows a semiconductor-like trend. - Highlights: • Half-metallic materials. • Highly spin-polarized. • Possess large conductivity in spin-up and large resistivity in spin-down channels. • Large Seebeck coefficient makes them suitable thermoelectric materials.

  20. Nonmetal doping induced electronic and magnetic properties in MoSe2 monolayer

    Science.gov (United States)

    Li, Hongping; Huang, Songlei; Zhang, Quan; Zhu, Zhipeng; Li, Changsheng; Meng, Jian; Tian, Yi

    2018-01-01

    We have systematically investigated the electronic structures and magnetic properties of nonmetal doped MoSe2 monolayer by using spin-polarized density functional theory calculations. Formation energies reveal that all doped systems are thermodynamically preferred under Mo-rich conditions than Se-rich conditions, and the incorporation of O atom into MoSe2 monolayer is most favorable. Electronic structure analysis elucidates that Cl, Br and I doped systems exhibit half-metallic properties, while the band gap has been significantly tuned by H, B, C, N, and F doping. More importantly, H, B, N, F, Cl, Br, and I doping can induce pronounced magnetic moments in host MoSe2 monolayer.

  1. Synthesis of black magnetic electrophoretic particles for magnetic-electric dual-driven electronic paper.

    Science.gov (United States)

    Meng, Xianwei; Qiang, Li; Su, Xiaofang; Ren, Jun; Tang, Fangqiong

    2013-02-01

    The application of electronic paper (e-paper) is now propelling the development of the multifunctional e-paper products. There is an extraordinary diversity of basic and applied research in pursuit of the novel e-paper. Here, we report the first achievement of a magnetic-electric dual-driven e-paper, using black magnetic electrophoretic particles (BMEPs). BMEPs are synthesized via a facile, green, low-cost, one-step method. By adjusting the reaction conditions, the density, surface, and magnetic properties of the BMEPs are optimized for e-paper display. Finally, the e-paper display is successfully assembled using dispersion of the BMEPs in a mixed dielectric solvent with white particles as contrast. Thanks to the magnetic properties and a positively charged surface, the BMEPs can be driven by both electric and magnetic fields. The prototype display is fabricated whose switch is achieved by the application of either a bias voltage of 10 V or a magnetic bias. The as-prepared magnetic-electric dual-driven device could have many promising applications in the field of anticounterfeiting labels for secure identification documents.

  2. Interplay between electronic transport and magnetic order in ferromagnetic magnetic manganite thin films

    Energy Technology Data Exchange (ETDEWEB)

    Hundley, M.F.; Neumeier, J.J.; Heffner, R.H.; Jia, Q.X.; Wu, X.D.; Thompson, J.D.

    1997-05-01

    The transition metal oxides La{sub 1{minus}x}A{sub x}MnO{sub 3} (A = Ba, Ca, or Sr) order ferromagnetically with Curie temperatures ranging from as low as 50 K to well above room temperature. Magnetic order in these compounds results in a concomitant metal-insulator transition. The feature displayed by the manganites that is most important technologically is the extremely large negative magnetoresistance that achieves its largest values near the magnetic ordering temperature. Qualitatively, this colossal magnetoresistance (CMR) phenomenon involves the suppression of the relatively sharp maximum in the resistivity that is centered at T{sub C}. When considered collectively, the anomalous temperature-dependent transport properties, the CMR effect, and the magnetically ordered ground state indicate that a novel interplay between magnetism and electronic transport occurs in the manganites. General features of the magnetic-field and temperature-dependent electrical resistivity and magnetization as displayed by PLD-grown thin films are examined. Particular emphasis is placed on what these measurements tell us about the conduction process both above and below the magnetic ordering temperature.

  3. Evolution of the magnetic structure with chemical composition in spinel iron oxide nanoparticles

    Science.gov (United States)

    Muscas, G.; Yaacoub, N.; Concas, G.; Sayed, F.; Sayed Hassan, R.; Greneche, J. M.; Cannas, C.; Musinu, A.; Foglietti, V.; Casciardi, S.; Sangregorio, C.; Peddis, D.

    2015-08-01

    content. The magnetic structure of nanoparticles has been investigated by Mössbauer spectroscopy under an intense magnetic field (8 T) at a low temperature (10 K). The magnetic properties have been explained in terms of an evolution of the magnetic structure with the increase of cobalt content. In addition a direct correlation between cationic distribution and spin canting has been proposed, explaining the presence of a noncollinear spin structure in terms of superexchange interaction energy produced by the average cationic distribution and vacancies in the spinel structure. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr02723c

  4. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jilili, Jiwuer

    2016-07-13

    Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

  5. Electronic and crystallographic structure of apatites

    Science.gov (United States)

    Calderín, L.; Stott, M. J.; Rubio, A.

    2003-04-01

    An ab initio study of four different stoichiometric apatites (oxyapatite, hydroxyapatite, fluorapatite, and chlorapatite) is presented. The calculations were performed using density-functional theory with the local-density approximation for exchange and correlation, and a full relaxation of the electronic structure, the atomic arrangement, and the unit cell. Hexagonal unit cells were obtained for all four apatites, and the calculated atomic arrangements are in close agreement with observation in those cases for which the structure is firmly established. A zero-temperature structure is predicted for oxyapatite, and two possible configurations were found for the Cl- ions in chlorapatite. The possibility of the monoclinic structure in hydroxyapatite and chlorapatite was also studied but no indication of greater stability with respect to the hexagonal structure was found. A relationship between the structure of the apatites and that of pure calcium is discussed.

  6. Structures and electronic properties of WmCun(n+m≤7) clusters

    Indian Academy of Sciences (India)

    46

    Geometric and electronic structures of WmCun (m+n≤7) clusters have been systematically calculated by density ... charges and both Cu 4s and W 6s orbitals transfer electronic charges to the W 5d orbital, which lead ..... There is a close relationship between the magnetic moment of clusters and spin multiplicity. The.

  7. Surface structure of quark stars with magnetic fields

    Indian Academy of Sciences (India)

    We investigate the impact of magnetic fields on the electron distribution of the electrosphere of quark stars. For moderately strong magnetic fields of ∼ 1013 G, quantization effects are generally weak due to the large number density of electrons at surface, but can nevertheless affect the photon emission properties of quark ...

  8. Surface structure of quark stars with magnetic fields

    Indian Academy of Sciences (India)

    Abstract. We investigate the impact of magnetic fields on the electron distribution of the electrosphere of quark stars. For moderately strong magnetic fields of B ~ 1013. G, quantization effects are generally weak due to the large number density of electrons at surface, but can nevertheless affect the photon emission properties ...

  9. Axicon Lens for Electrons Using a Magnetic Vortex: The Efficient Generation of a Bessel Beam

    Science.gov (United States)

    Zheng, Changlin; Petersen, Timothy C.; Kirmse, Holm; Neumann, Wolfgang; Morgan, Michael J.; Etheridge, Joanne

    2017-10-01

    We demonstrate experimentally an efficient electron axicon lens using a magnetic vortex. We show that naturally occurring magnetic vortices with circular magnetic moment distributions in a soft-magnetic thin film create conical phase shifts for fast electrons. Such radially symmetric linear phase ramps are equivalent to ideal light optical axicons. We apply this lens to generate efficient nondiffracting electron Bessel beams, which we observe experimentally in through-focus Lorentz images as well as in propagated off-axis electron holograms. This highlights the potential for using magnetic nanostructures as highly efficient and flexible phase plates for crafting desired electron beam shapes.

  10. Applications of High Throughput (Combinatorial) Methodologies to Electronic, Magnetic, Optical, and Energy-Related Materials

    Science.gov (United States)

    2013-06-17

    American Physical Society. FIG. 28. Structural-magnetic-electronic properties of a La1xSrxMnO3 CCS library as a function of x. (a) A concurrent XRD... tandem with TEM to study hydrogenation in Mg-Ni libraries.319 They found that over a broad range of Ni concentrations, a Ni stabilized fcc Mg phase...the order of the diameter of the capil- lary) investigations of the product phases during electro- chemical catalysis , was devised.375 In this

  11. Magnetic structure of the magnetocaloric compound AlFe{sub 2}B{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Cedervall, Johan, E-mail: johan.cedervall@kemi.uu.se [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden); Andersson, Mikael Svante; Sarkar, Tapati [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Delczeg-Czirjak, Erna K. [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden); Bergqvist, Lars [Department of Materials and Nano Physics and Swedish e-Science Research Centre (SeRC), Royal Institute of Technology (KTH), Electrum 229, SE-164 40 Kista (Sweden); Hansen, Thomas C. [Institut Laue-Langevin, B.P. 156, Grenoble Cedex 9, 38042 France (France); Beran, Premysl [Nuclear Physics Institute, Academy of Sciences of the Czech Republic, Rez, 25068 Czech Republic (Czech Republic); Nordblad, Per [Department of Engineering Sciences, Uppsala University, Box 534, 751 21 Uppsala (Sweden); Sahlberg, Martin [Department of Chemistry – Ångström Laboratory, Uppsala University, Box 538, 751 21 Uppsala (Sweden)

    2016-04-15

    The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied with a combination of X-ray and neutron diffraction and electronic structure calculations. The magnetic and magnetocaloric properties have been investigated by magnetisation measurements. The samples have been produced using high temperature synthesis and subsequent heat treatments. The compound crystallises in the orthorhombic crystal system Cmmm and it orders ferromagnetically at 285 K through a second order phase transition. At temperatures below the magnetic transition the magnetic moments align along the crystallographic a-axis. The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg at the magnetic transition temperature. - Graphical abstract: The magnetic structure of AlFe{sub 2}B{sub 2} has been investigated using neutron diffraction and the magnetic spins have been found to align ferromagnetically along the crystallographic a-axis. - Highlights: • The crystal and magnetic structures of AlFe{sub 2}B{sub 2} have been studied. • Orders ferromagnetically at 285 K via a second order phase transition. • The magnetic moments are found to be aligned along the crystallographic a-axis. • The magnetic entropy change from 0 to 800 kA/m was found to be −1.3 J/K kg.

  12. Dielectric and magnetic losses of microwave electromagnetic radiation in granular structures with ferromagnetic nanoparticles

    CERN Document Server

    Lutsev, L V; Tchmutin, I A; Ryvkina, N G; Kalinin, Y E; Sitnikoff, A V

    2003-01-01

    We have studied dielectric and magnetic losses in granular structures constituted by ferromagnetic nanoparticles (Co, Fe, B) in an insulating amorphous a-SiO sub 2 matrix at microwave frequencies, in relation to metal concentration, substrate temperatures and gas content, in the plasma atmosphere in sputtering and annealing. The magnetic losses are due to fast spin relaxation of nanoparticles, which becomes more pronounced with decreasing metal content and occur via simultaneous changes in the granule spin direction and spin polarization of electrons on exchange-split localized states in the matrix (spin-polarized relaxation mechanism). The difference between the experimental values of the imaginary parts of magnetic permeability for granular structures prepared in Ar and Ar + O sub 2 atmospheres is determined by different electron structures of argon and oxygen impurities in the matrix. To account for large dielectric losses in granular structures, we have developed a model of cluster electron states (CESs)....

  13. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  14. High-Energy Electron Confinement in a Magnetic Cusp Configuration

    Directory of Open Access Journals (Sweden)

    Jaeyoung Park

    2015-06-01

    Full Text Available We report experimental results validating the concept that plasma confinement is enhanced in a magnetic cusp configuration when β (plasma pressure/magnetic field pressure is of order unity. This enhancement is required for a fusion power reactor based on cusp confinement to be feasible. The magnetic cusp configuration possesses a critical advantage: the plasma is stable to large scale perturbations. However, early work indicated that plasma loss rates in a reactor based on a cusp configuration were too large for net power production. Grad and others theorized that at high β a sharp boundary would form between the plasma and the magnetic field, leading to substantially smaller loss rates. While not able to confirm the details of Grad’s work, the current experiment does validate, for the first time, the conjecture that confinement is substantially improved at high β. This represents critical progress toward an understanding of the plasma dynamics in a high-β cusp system. We hope that these results will stimulate a renewed interest in the cusp configuration as a fusion confinement candidate. In addition, the enhanced high-energy electron confinement resolves a key impediment to progress of the Polywell fusion concept, which combines a high-β cusp configuration with electrostatic fusion for a compact, power-producing nuclear fusion reactor.

  15. Electronic structure of bacterial surface protein layers

    Science.gov (United States)

    Maslyuk, Volodymyr V.; Mertig, Ingrid; Bredow, Thomas; Mertig, Michael; Vyalikh, Denis V.; Molodtsov, Serguei L.

    2008-01-01

    We report an approach for the calculation of the electronic density of states of the dried two-dimensional crystalline surface protein layer ( S layer) of the bacterium Bacillus sphaericus NCTC 9602. The proposed model is based on the consideration of individual amino acids in the corresponding conformation of the peptide chain which additively contribute to the electronic structure of the entire protein complex. The derived results agree well with the experimental data obtained by means of photoemission (PE), resonant PE, and near-edge x-ray absorption spectroscopy.

  16. Defining the Electronic and Geometric Structure of One-Electron Oxidized Copper–Bis-phenoxide Complexes

    OpenAIRE

    Storr, Tim; Verma, Pratik; Pratt, Russell C.; Wasinger, Erik C.; Shimazaki, Yuichi; Stack, T. Daniel P.

    2008-01-01

    The geometric and electronic structure of an oxidized Cu complex ([CuSal]+; Sal = N, N′-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-(1R,2R)-diamine) with a non-innocent salen ligand has been investigated both in the solid state and in solution. Integration of information from UV–vis–NIR spectroscopy, magnetic susceptibility, electrochemistry, resonance Raman spectroscopy, X-ray crystallography, X-ray absorption spectroscopy, and density functional theory calculations provides critical ...

  17. Magnetic insulation of electron flow in curved transmission lines

    Energy Technology Data Exchange (ETDEWEB)

    Geary, J. [Berkeley Research Associates, Springfield, VA (United States); Grossmann, J. [Naval Research Lab., Washington, DC (United States); Swanekamp, S. [Science Applications International Corp., McLean, VA (United States)

    1994-12-31

    Magnetically insulated transmission lines with curved sections are often used to transport electrical power in pulsed power generators. These sections can have substantial current losses, which are difficult to model accurately with circuit codes. The authors study the electron flow in curved transmission lines with the particle-in-cell code ISIS. ISIS is formulated using nonorthogonal boundary-fitted coordinates that allow the computational mesh to conform to the conductors. The authors examine a triplate transmission line with a 90{degree} degree bend. Two dimensional simulations with and without the bend show that the critical current for magnetic insulation agrees with the predictions from Brillouin flow within a constant factor of 1.6. They also find that the impedance of an electron beam diode decreases when the diode is attached to a transmission line with a bend compared to when the same diode is attached to a straight transmission line. This appears to result from additional power reflection off the bend in the transmission line and from changes in the vacuum electron flow launched in the bend and the diode. They will also examine the transition from a coaxial to a triplate transmission line.

  18. Heat Transport in Interacting Magnetized Electron Temperature Filaments

    Science.gov (United States)

    Sydora, Richard; Karbashewski, Scott; van Compernolle, Bart; Poulos, Matt; Morales, George

    2017-10-01

    Results are presented from basic heat transport experiments and numerical simulations of multiple magnetized electron temperature filaments in close proximity. This arrangement samples cross-field transport from nonlinear drift-Alfven waves and large scale convective cells. Experiments are performed in the Large Plasma Device (LAPD) at UCLA. The setup consists of three biased CeB6 crystal cathodes that inject low energy electrons (below ionization energy) along a strong magnetic field into a pre-existing large and cold plasma forming 3 electron temperature filaments embedded in a colder plasma, and far from the machine walls. A triangular spatial pattern is chosen for the thermal sources and multiple axial and transverse probe measurements allow for determination of the cross-field mode patterns and axial filament length. We have characterized the spontaneous thermal waves and drift-Alfven waves that develop on an individual filament when a single source is activated. When the 3 sources are activated, and in close proximity, a complex wave pattern emerges due to interference of the various wave modes leading to enhanced cross-field transport and chaotic mixing. Steep thermal gradients develop in a periphery region of the filaments where higher azimuthal wavenumber drift-Alfven modes are excited. Detailed spectral analysis and comparison with nonlinear fluid and gyrokinetic simulations will be reported. Work Supported by NSERC, Canada and NSF-DOE, USA.

  19. Structural and magnetic properties of multi-core nanoparticles analysed using a generalised numerical inversion method

    OpenAIRE

    P. Bender; L. K. Bogart; O. Posth; W. Szczerba; S. E. Rogers; A. Castro; L. Nilsson; L. J. Zeng; A. Sugunan; J. Sommertune; A. Fornara; D. González-Alonso; L. Fernández Barquín; C. Johansson

    2017-01-01

    The structural and magnetic properties of magnetic multi-core particles were determined by numerical inversion of small angle scattering and isothermal magnetisation data. The investigated particles consist of iron oxide nanoparticle cores (9 nm) embedded in poly(styrene) spheres (160 nm). A thorough physical characterisation of the particles included transmission electron microscopy, X-ray diffraction and asymmetrical flow field-flow fractionation. Their structure was ultimately disclosed by...

  20. Structural magnetic resonance imaging in epilepsy

    Energy Technology Data Exchange (ETDEWEB)

    Deblaere, Karel [Ghent University Hospital, Department of Neuroradiology, Ghent (Belgium); Ghent University Hospital, MR Department - 1K12, Ghent (Belgium); Achten, Eric [Ghent University Hospital, Department of Neuroradiology, Ghent (Belgium)

    2008-01-15

    Because of its sensitivity and high tissue contrast, magnetic resonance imaging (MRI) is the technique of choice for structural imaging in epilepsy. In this review the effect of using optimised scanning protocols and the use of high field MR systems on detection sensitivity is discussed. Also, the clinical relevance of adequate imaging in patients with focal epilepsy is highlighted. The most frequently encountered MRI findings in epilepsy are reported and their imaging characteristics depicted. Imaging focus will be on the diagnosis of hippocampal sclerosis and malformations of cortical development, two major causes of medically intractable focal epilepsy. (orig.)

  1. Transport of solar electrons in the turbulent interplanetary magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Ablaßmayer, J.; Tautz, R. C., E-mail: robert.c.tautz@gmail.com [Zentrum für Astronomie und Astrophysik, Technische Universität Berlin, Hardenbergstraße 36, D-10623 Berlin (Germany); Dresing, N., E-mail: dresing@physik.uni-kiel.de [Institut für Experimentelle und Angewandte Physik, Christian-Albrechts-Universität zu Kiel, Leibnizstraße 11, D-24118 Kiel (Germany)

    2016-01-15

    The turbulent transport of solar energetic electrons in the interplanetary magnetic field is investigated by means of a test-particle Monte-Carlo simulation. The magnetic fields are modeled as a combination of the Parker field and a turbulent component. In combination with the direct calculation of diffusion coefficients via the mean-square displacements, this approach allows one to analyze the effect of the initial ballistic transport phase. In that sense, the model complements the main other approach in which a transport equation is solved. The major advancement is that, by recording the flux of particles arriving at virtual detectors, intensity and anisotropy-time profiles can be obtained. Observational indications for a longitudinal asymmetry can thus be explained by tracing the diffusive spread of the particle distribution. The approach may be of future help for the systematic interpretation of observations for instance by the solar terrestrial relations observatory (STEREO) and advanced composition explorer (ACE) spacecrafts.

  2. Revealing electronic structure in atomically-engineered manganite thin films

    Science.gov (United States)

    Monkman, Eric Justin

    Semiconductor technology is based on tuning the properties of devices by manipulating thin films and interfaces. Recently, this approach has been extended to complex oxides, where quantum many-body interactions give rise to emergent ground states not present in the parent materials. Rationally controlling and engineering correlated electronic phases has the potential to revolutionize modern electronics, but is hindered by the inability of current theory to account for the effects of many-body interactions on the underlying electronic structure. Manganites provide a particularly model system for studying many-body effects due to their complex electronic and magnetic phase diagrams, which give rise to many potentially useful properties. Despite extensive work on manganite films demonstrating numerous electronic phase transitions, little is directly known about how the electronic structure responds to the 'control parameters' accessible in thin films. This dissertation presents direct measurements of the electronic structure in La1-- xSrxMnO3 based thin films and interfaces through several phase transitions using a unique integrated oxide molecular-beam epitaxy and angle-resolved photoemission spectroscopy system. We observe the full Fermi surface and near-EF electronic structure of the ferromagnetic and A-type antiferromagnetic metallic phases, reconciling first-principles calculations with experiment for the first time. Furthermore, our results provide key insights into the polaronic nature of the metallic charge carriers. We then explore the mechanism underlying the insulating ground state for La2/3Sr1/3MnO3 under strong tensile strain. Our measurements rule out the scenarios of bandwidth or localization-driven metal-insulator transitions, and reveal an instability of the strongly interacting metal towards an ordered insulating phase that can be accessed through epitaxial strain. By next studying atomically precise interfaces in (LaMnO3)2n/(SrMnO 3)n superlattices

  3. Molecular structure and motion in zero field magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Jarvie, T.P.

    1989-10-01

    Zero field magnetic resonance is well suited for the determination of molecular structure and the study of motion in disordered materials. Experiments performed in zero applied magnetic field avoid the anisotropic broadening in high field nuclear magnetic resonance (NMR) experiments. As a result, molecular structure and subtle effects of motion are more readily observed.

  4. Structure and magnetic properties of colossal magnetoresistance ...

    Indian Academy of Sciences (India)

    of tolerance factor t for the perovskite structure explained in terms of the average ionic size (rR) at La site. Due to La site substitution, a decrease in (rR) reduces the transition temperature Tc. Within the framework of DE interactions, the effective eg electron transfer between Co3+ and Co4+ ions is given by t0 cos(θ/2) where ...

  5. The Stereo Electron Spikes and the Interplanetary Magnetic Field

    Science.gov (United States)

    Jokipii, J. R.; Sheeley, N. R., Jr.; Wang, Y. M.; Giacalone, J.

    2016-12-01

    A recent paper (Klassen etal, 2015) discussed observations of a spike event of 55-65 keV electrons which occurred very nearly simultaneously at STEREO A and STEREO B, which at the time were separated in longitude by 38 degrees. The authors associated the spikes with a flare at the Sun near the footpoint of the nominal Archimedean spiral magnetic field line passing through STEREO A. The spike at STEREO A was delayed by 2.2 minutes from that at STEREOB. We discuss the observations in terms of a model in which the electrons, accelerated at the flare, propagate without significant scattering along magnetic field lines which separate or diverge as a function of radial distance from the Sun. The near simultaneity of the spikes at the two spacecraft is a natural consequence of this model. We interpret the divergence of the magnetic field lines as a consequence of field-line random walk and flux-tube expansion. We show that the field-line random walk in the absence of flux-tube expansion produces an rms spread of field lines significantly less than that which is required to produce to observed divergence. We find that observations of the solar wind and its source region at the time of the event can account for the observations in terms of propagation along interplanetary magnetic field-lines. Klassen, A., Dresing, N., Gomez-Herrero, R, and Heber, B., A&A 580, A115 (2015) Financial support for NS and YMW was provided by NASA and CNR.

  6. Electronic structure theory: Applications and geometrical aspects

    Science.gov (United States)

    Coh, Sinisa

    This thesis contains several applications of the first-principles electronic-structure theory with special emphasis in parts of the thesis on the geometrical aspects of the theory. We start by reviewing the basics of the first-principles electronic-structure methods which are then used throughout the thesis. The first application of these methods is on the analysis of the stability and lattice dynamics of alpha- and beta-cristobalite phases of SiO2. We also map the complete low-energy landscape connecting these two structures and give implications on the phase transition in this compound. Next we study a family of Pbnm perovskites that are promising candidates for silicon-compatible high-K dielectrics. We calculate their structure and dielectric response, and compare with experimental results where available. The third application of these methods is to the large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites. We explain the origin of the peculiar energy landscape topology as a function of epitaxial strain. In the part of the thesis devoted to the geometrical aspects of electronic structure theory, we begin by extending the concept of electronic polarization to a Chern insulators. These insulators are characterized by a non-zero off-diagonal sigma_xy conductivity tensor component, quantized in units of e 2/h. Finally we discuss another geometrical quantity, the Chern-Simons orbital magnetoelectric coupling. We present a first-principles based calculation of this quantity in several compounds, and motivated by recent developments in the theory of topological insulators, we speculate about the existence of "large-theta materials," in which this kind of coupling could be unusually large.

  7. Structural and magnetic characterization of Pd nanoparticles encapsulated in apoferritin

    Energy Technology Data Exchange (ETDEWEB)

    Galvez, Natividad; Valero, Elsa; DomInguez-Vera, Jose M [Departamento Quimica Inorganica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain); Masciocchi, Norberto [Dipartimento di Scienze Chimiche e Ambientali and CNISM, Universita dell' Insubria, via Valleggio 11, 22100 Como (Italy); Guagliardi, Antonietta [Istituto di Cristallografia del CNR, via Amendola 122/O, 70126 Bari (Italy); Clemente-Leon, Miguel; Coronado, Eugenio, E-mail: ngalvez@ugr.es, E-mail: eugenio.coronado@uv.es [ICMol Instituto de Ciencia Molecular, Universidad de Valencia, calle catedratico Jose Beltran 2, 46980, Paterna (Spain)

    2010-07-09

    Pd nanoparticles exhibiting permanent magnetism at room temperature have been prepared within the apoferritin cavity. Pd nanoparticles in air and under an inert atmosphere were synthesized to study the influence of the aerobic and anaerobic conditions in the final magnetic properties. The surface of nanoparticles as well as the type of crystalline phase could determine the magnetic properties. X-ray powder diffraction, including Debye-function analysis, transmission electronic microscopy, and magnetization measurements have been used for characterizing the nanoparticles.

  8. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  9. Modeling of magnetic components for power electronic converters

    Science.gov (United States)

    Hranov, Tsveti; Hinov, Nikolay

    2017-12-01

    The paper presents the modelling of magnetic components, used in the power electronic devices. Non-linear inductor and transformer are presented. During the design stage are taken into account that the converters are operated with non-sinusoidal currents and voltages. The models are realized in the MATLAB environment and their verification is done using computer simulations. The advantages of these models against the existing models are that relations between the parameters are formalized and this way the computational procedure is significantly faster. This is important in the cases when the quasi-steady-state regime in devices comes significantly slower and the investigations are requiring long simulation times.

  10. Nanoscale magnetic hysteresis of Ni80Fe20/Au/Co trilayers using ballistic electron magnetic microscopy

    NARCIS (Netherlands)

    Haq, E.; Gokcan, H.; Banerjee, T.; Postma, F.M.; Siekman, M.H.; Jansen, R.; Lodder, J.C.

    2004-01-01

    Ballistic electron magnetic microscopy is used to study spin-dependent hot-electron transport and local magnetic switching of ferromagnetic thin films grown on a Au/Si(100) collector. For Ni80Fe20 films, the collector current is a factor of 2 larger than for Co, consistent with the shorter

  11. An insight into evolution of electronic, magnetic, optical, and vibrational properties of ultrathin Pd nanowires

    Science.gov (United States)

    Singh, Poorva; Bala, Anu; Nautiyal, Tashi; Auluck, Sushil

    2013-07-01

    We have studied evolution of the electronic, magnetic, optical, and vibrational properties of Pd nanowires (NWs) as we go from linear chains (LCs) (the ideal one-dimensional structure) to zigzag (ZZ) structure to 2 × 2 NWs. The 2 × 2 structure is found to be more stable and stiff, as compared to the LCs and ZZ NWs, with promising and versatile optical and vibrational properties. This 2 × 2 structure, built from the stacking of face-centered cubic (110) planes, has already been observed experimentally for silver NWs. Our calculations, which include relaxation of atomic positions, show that on stretching 2 × 2 NWs undergo a structural change from (110) stacking to a more symmetric (001) stacking, which culminates into a metastable state with stable magnetism. Furthermore, inclusion of spin orbit coupling beautifully illustrates its impact on the atomic magnetic moments in 2 × 2 NWs. Structure dependence of the axial anisotropy and azimuthal anisotropy is nicely brought out on comparison for the three structures. The charge density plots show charge accumulation transverse to NW axis for 2 × 2 NWs, consistent with their one-dimensional nature. A late start of the optical response, to the electric field perpendicular to the wire axis, indicates that well-aligned ultrathin Pd wires can effectively be used as polarizers of the light. Our systematic study also resolves discrepancies in the previous reports on Pd ZZ NWs.

  12. Electronic structure of platinum-containing polyynes

    Energy Technology Data Exchange (ETDEWEB)

    Lhost, O. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Toussaint, J.M. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Bredas, J.L. (Service de Chimie des Materiaux Nouveaux et Dept. des Materiaux et Procedes, Univ. de Mons-Hainaut, Mons (Belgium)); Wittmann, H.F. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Fuhrmann, K. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Friend, R.H. (Cavendish Lab., Univ. of Cambridge, Cambridge (United Kingdom)); Khan, M.S. (University Chemical Lab., Cambridge (United Kingdom)); Lewis, J. (University Chemical Lab., Cambridge (United Kingdom))

    1993-04-19

    Using an Extended Hueckel approach, we investigate the electronic structure of a class of metal-containing polyynes (oligomers and polymers). These systems contain square-planar coordinated platinum sites linked by conjugated sequences of acetylenic units. We mainly focus on the evolution of the first optical transition as a function of the molecule size when going from short oligomers to the polymer. Our primary interest is in establishing the contribution of the metal atoms in the conjugation path. (orig.)

  13. Electronic Structure of Metallacyclophosphazene and Metallacyclothiazene Complexes.

    Science.gov (United States)

    Sundermann, Andreas; Schoeller, Wolfgang W.

    1999-12-27

    The electronic structure of metallacyclotriphosphazene complexes with several substituents at the phosphorus atoms and metallacyclothiazene complexes is explored for a variety of transition metal elements using density functional theory methods. Accordingly the metallacyclophosphazenes possess a large HOMO-LUMO energy separation while the metallacyclothiazenes bear stronger open-shell character. In addition our calculations predict the existence of experimentally so far unknown dimetallacyclophosphazenes. All structures show to be highly dynamical. The double bond character of the transition metal nitrogen bond is much less pronounced than in nitrido or imido complexes. For the ring compounds vibrational spectra are reported and compared with experimental data.

  14. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  15. Electronic Structure of Regular Bacterial Surface Layers

    Science.gov (United States)

    Vyalikh, Denis V.; Danzenbächer, Steffen; Mertig, Michael; Kirchner, Alexander; Pompe, Wolfgang; Dedkov, Yuriy S.; Molodtsov, Serguei L.

    2004-12-01

    We report photoemission and near-edge x-ray absorption fine structure measurements of the occupied and unoccupied valence electronic states of the regular surface layer of Bacillus sphaericus, which is widely used as the protein template for the fabrication of metallic nanostructures. The two-dimensional protein crystal shows a semiconductorlike behavior with a gap value of ˜3.0 eV and the Fermi energy close to the bottom of the lowest unoccupied molecular orbital. We anticipate that these results will open up new possibilities for the electric addressability of biotemplated low-dimensional hybrid structures.

  16. Effects of E × B drift on electron transport across the magnetic field in a miniature microwave discharge neutralizer

    Science.gov (United States)

    Hiramoto, Kenta; Nakagawa, Yuichi; Koizumi, Hiroyuki; Takao, Yoshinori

    2017-06-01

    Using a three-dimensional particle-in-cell model, electron transport across a magnetic field has been investigated by obtaining the time-varying electric field and plasma parameters in a miniature microwave discharge neutralizer. The size of the neutralizer is 20 × 20 × 4 mm3. Ring-shaped antenna producing 4.2 GHz microwaves and permanent magnets for xenon plasma discharges are present inside. There are four orifices for electron extraction. The simulation area consists of both the discharge chamber and the vacuum region for the extraction. The numerical results show that radial striped patterns occur where the peak electron density is obtained, and the patterns seem to rotate in the azimuthal direction. This characteristic structure is very similar to recent results obtained in Hall thrusters and is probably due to the electron drift instability. Owing to the plasma structure, the azimuthal electric field is generated, which results in the E × B drift velocity in the axial direction with the radial magnetic field of the permanent magnets. This E × B drift velocity is a key factor in the electron transport across the magnetic field, leading to the electron extraction from the discharge chamber.

  17. The role of three-dimensional transport in driving enhanced electron acceleration during magnetic reconnection

    Science.gov (United States)

    Dahlin, J. T.; Drake, J. F.; Swisdak, M.

    2017-09-01

    Magnetic reconnection is an important driver of energetic particles in many astrophysical phenomena. Using kinetic particle-in-cell simulations, we explore the impact of three-dimensional reconnection dynamics on the efficiency of particle acceleration. In two-dimensional systems, Alfvénic outflows expel energetic electrons into flux ropes where they become trapped and disconnected from acceleration regions. However, in three-dimensional systems these flux ropes develop an axial structure that enables particles to leak out and return to acceleration regions. This requires a finite guide field so that particles may move quickly along the flux rope axis. We show that greatest energetic electron production occurs when the guide field is of the same order as the reconnecting component: large enough to facilitate strong transport, but not so large as to throttle the dominant Fermi mechanism responsible for efficient electron acceleration. This suggests a natural explanation for the envelope of electron acceleration during the impulsive phase of eruptive flares.

  18. Frustrated Magnetism and Electronic Properties of Hollandite Oxide Materials

    Science.gov (United States)

    Larson, Amber Marie

    Microporous transition metal oxides with the hollandite structure type have been prepared by standard solid-state techniques with varying compositions. With a nominal formula of Ax M8O16 and a framework of edge and corner-sharing MO6 octahedra, hollandites feature a pseudo-one dimensional tunnel occupied loosely by cation A. The metastability of these open-framework materials, combined with the ability of accommodating a variety of redox-active transition metals leads to unique and indispensable properties. Inherent to the triangular connectivity of the M cations in the hollandite framework, these materials frequently exhibit frustrated magnetic behavior. This thesis demonstrates that it is possible to significantly affect the magnetic and transport properties of these microporous materials through tuning of their chemical compositions. We have shown that it is possible to synthesize polycrystalline and single crystal hollandite materials under ambient conditions utilizing salt flux techniques. Our efforts to characterize the structure-property relationships provide some of the first magnetic structure determinations of these complex frameworks. The interesting behavior of these materials is a result of the interplay between charge, orbital, and spin degrees of freedom. This work shows that the hollandite framework is quite versatile, leading to the real possibility of tuning the material properties to achieve desired effects and opening up many potential applications for these microporous oxides.

  19. Variability of the Magnetic Field Power Spectrum in the Solar Wind at Electron Scales

    Science.gov (United States)

    Roberts, Owen Wyn; Alexandrova, O.; Kajdič, P.; Turc, L.; Perrone, D.; Escoubet, C. P.; Walsh, A.

    2017-12-01

    At electron scales, the power spectrum of solar-wind magnetic fluctuations can be highly variable and the dissipation mechanisms of the magnetic energy into the various particle species is under debate. In this paper, we investigate data from the Cluster mission’s STAFF Search Coil magnetometer when the level of turbulence is sufficiently high that the morphology of the power spectrum at electron scales can be investigated. The Cluster spacecraft sample a disturbed interval of plasma where two streams of solar wind interact. Meanwhile, several discontinuities (coherent structures) are seen in the large-scale magnetic field, while at small scales several intermittent bursts of wave activity (whistler waves) are present. Several different morphologies of the power spectrum can be identified: (1) two power laws separated by a break, (2) an exponential cutoff near the Taylor shifted electron scales, and (3) strong spectral knees at the Taylor shifted electron scales. These different morphologies are investigated by using wavelet coherence, showing that, in this interval, a clear break and strong spectral knees are features that are associated with sporadic quasi parallel propagating whistler waves, even for short times. On the other hand, when no signatures of whistler waves at ∼ 0.1{--}0.2{f}{ce} are present, a clear break is difficult to find and the spectrum is often more characteristic of a power law with an exponential cutoff.

  20. Experiments on penetration of a plasma with magnetized electrons across a magnetic field

    Science.gov (United States)

    Cid, R. E.; Cohen, R. H.; Hooper, E. B.; Molvik, A. W.; Porter, G. D.; Ryutov, D. D.

    1998-11-01

    In a number of situations of practical interest, one has to deal with plasma flow past bodies whose size is much greater than the electron gyroradius but much smaller than the ion gyroradius (examples from two very different environments are: spaceraft in the geomagnetic field, and irregularities on the surface of divertor plates). The ions are then repelled from the region inaccessible for electrons by the ambipolar potential, and a shadow with a size much less than the ion gyro-radius is formed. We present a systematic experimental study of plasma penetration into such shadows across the magnetic field lines. The experiments are performed on the Bluebell device situated at LLNL. The flow of an Argon plasma with density up to 10^12 cm-3 and electron temperature 2-3 eV is collimated by holes with diameters from 0.5 to 2 cm made in a thin aluminum disk that intersepts the rest of the plasma. The magnetic field strength is in the range of a few tens of gauss. The plasma density distribution in the gradually expanding plasma jets behind the holes is measured by electrostatic probes. In order to eliminate direct electric contact with the upstream plasma (which is sometimes quite "noisy"), some of the holes are covered with fine metal meshes. We report on the measurements of the cross-field expansion rate of the jets vs. the plasma density, the density of the background gas, and the magnetic field intensity.

  1. The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5

    KAUST Repository

    Wang, Hao

    2010-09-27

    We present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic. © 2010 IOP Publishing Ltd.

  2. Study on the Electronic Magnetic Field Oriented Control Based on D-axis Current

    Directory of Open Access Journals (Sweden)

    Hongyu Feng

    2014-07-01

    Full Text Available In order to improve the magnetic field orientation accuracy and system performance, the electronic field oriented control has been a hot research field of the induction motor speed control. Although the vector control of AC machines has many excellent properties, the researchers have been attempting to simplify the calculating steps and the structure of the control system to improve the accuracy of filed-oriented and the performance of AC machine drives. Based on the analysis of the conventional induction motor magnetic field oriented control, this paper puts forward a novel method of stator magnetic field orientation control. By analytical methods, the given current of d-axis can be calculated directly, and the stator flux can be controlled precisely. This method has a fast flux and torque response, and the control performance is unaffected by the rotor parameters.

  3. Electronic and magnetic properties of graphene, silicene and germanene with varying vacancy concentration

    Directory of Open Access Journals (Sweden)

    Muhammad Ali

    2017-04-01

    Full Text Available The experimental realization of two-dimensional materials such as graphene, silicene and germanene has attracted incredible interest ranging from understanding their physical properties to device applications. During the fabrication and processing of these two-dimensional materials, structural defects such as vacancies may be produced. In this work we have systemically investigated the formation energies, electronic and magnetic properties of graphene, silicene and germanene with vacancies in the framework of spin polarized density functional theory. It is found that the magnetic moment of graphene and silicene with vacancies decreases with the increase in the concentration of vacancies. However, germanene remains non-magnetic irrespective of the vacancy concentration. Low-buckled silicene and germanene with vacancies may possess remarkable band gaps, in contrast to planar graphene with vacancies. With the formation of vacancies silicene and germanene demonstrate a transition from semimetal to semiconductor, while graphene turns to be metallic.

  4. Electronic and magnetic properties of the graphene/Eu/Ni(111) hybrid system

    Energy Technology Data Exchange (ETDEWEB)

    Voloshina, Elena N. [Humboldt-Universitaet, Berlin (Germany). Inst. fuer Chemie; Dedkov, Yuriy S. [SPECS Surface Nano Analysis GmbH, Berlin (Germany)

    2014-07-15

    The electronic and magnetic properties of the graphene/Eu/Ni(111) intercalation-like system are studied in the framework of the general gradient approximation with the effective Coulomb potential (GGA+U) and dispersive interactions taken into account. Intercalation of monoatomic europium layer underneath graphene on Ni(111) leads to the drastic changes of the electronic structure of graphene compared to free-standing graphene as well as graphene/Ni(111). The strong influence of the spin-polarized europium 4f states, crossing the graphene-derived π states, on magnetic properties of graphene and on spin-filtering properties of the graphene/Eu/Ni(111) trilayer is discussed. (orig.)

  5. Magnetism and metal insulator transition in FeSi and FeGe. Ab Initio investigations of the electronic structure; Magnetismus und Metall-Isolator-Uebergang in FeSi und FeGe. Ab-initio-Untersuchungen der elektronischen Struktur

    Energy Technology Data Exchange (ETDEWEB)

    Neef, Matthias

    2007-03-19

    Aim of this thesis was to reach by a systematic study of different ab initio procedures an improved description of the electronic properties of FeSi and FeGe. Central result is the itinerant description of FeSi as a semiconductor in the neighbourhood of a ferromagnetic instability. The regardment of the nonlocal exchange in the effective one-particle approximation leads to a metastable magnetic state scarcely above the magnetic ground state. The application of the hybrid functional leads to a 1st order metal-isolator transition for large lattice parameters: FeSi transforms at increasement of the lattice parameter from an unmagnetic isolator to a magnetic metal. A similar behavior is found in the isostructural compound FeGe. The two systems FeSi and FeGe were systematically and detailedly analyzed by means of ab initio procedures. Thereby the structural, electronic, and magnetic properties were studied with DFT and HF calculations. Both calculations with spin polarization and without spin polarization were performed.

  6. Cooling of ions and antiprotons with magnetized electrons

    CERN Document Server

    Mollers, B; Walter, M; Zwicknagel, G; Carli, Christian; Nersisyan, H

    2004-01-01

    Electron cooling is a well-established method to improve the phase space quality of ion beams in storage rings. More recently antiprotons have been cooled in traps, first by electrons and then by positrons in order to produce antihydrogen atoms as simplest form of antimatter for CPT-tests. During these cooling processes the light particles are guided by strong external magnetic fields which imposes a challenge to the theoretical description. Within the binary collision model we treat the Coulomb interaction as second-order perturbation to the helix motion of the light particles and also by numerical simulations. In the complementary dielectric theory we calculate the polarization of the light particles by solving the nonlinear Vlasov-Poisson equation as well as linear response. It turns out that the linearization becomes dubious at low ion velocities. In the presence of a strong magnetic field the numerically expensive solution of the Vlasov-Poisson equation is the method of choice, alternatively one may empl...

  7. Non-equilibrium quantum transport of spin-polarized electrons and back action on molecular magnet tunnel-junction

    Directory of Open Access Journals (Sweden)

    Chao Zhang

    2016-11-01

    Full Text Available We investigate the non-equilibrium quantum transport through a single-molecule magnet embedded in a tunnel junction with ferromagnetic electrodes, which generate spin-polarized electrons. The lead magnetization direction is non-collinear with the uniaxial anisotropy easy-axis of molecule-magnet. Based on the Pauli rate-equation approach we demonstrate the magnetization reversion of molecule-magnet induced by the back action of spin-polarized current in the sequential tunnel regime. The asymptotic magnetization of molecular magnet and spin-polarization of transport current are obtained as functions of time by means of time-dependent solution of the rate equation. It is found that the antiparallel configuration of the ferromagnetic electrodes and molecular anisotropy easy-axis is an effective structure to reverse both the magnetization of molecule-magnet and spin-polarization of the transport current. Particularly the non-collinear angle dependence provides useful knowledge for the quantum manipulation of molecule-magnet and spin polarized electron-transport.

  8. Non-equilibrium quantum transport of spin-polarized electrons and back action on molecular magnet tunnel-junction

    Science.gov (United States)

    Zhang, Chao; Yao, Hui; Nie, Yi-Hang; Liang, J.-Q.

    2016-11-01

    We investigate the non-equilibrium quantum transport through a single-molecule magnet embedded in a tunnel junction with ferromagnetic electrodes, which generate spin-polarized electrons. The lead magnetization direction is non-collinear with the uniaxial anisotropy easy-axis of molecule-magnet. Based on the Pauli rate-equation approach we demonstrate the magnetization reversion of molecule-magnet induced by the back action of spin-polarized current in the sequential tunnel regime. The asymptotic magnetization of molecular magnet and spin-polarization of transport current are obtained as functions of time by means of time-dependent solution of the rate equation. It is found that the antiparallel configuration of the ferromagnetic electrodes and molecular anisotropy easy-axis is an effective structure to reverse both the magnetization of molecule-magnet and spin-polarization of the transport current. Particularly the non-collinear angle dependence provides useful knowledge for the quantum manipulation of molecule-magnet and spin polarized electron-transport.

  9. MMS observations of kinetic-scale structure in a magnetic depression

    Science.gov (United States)

    Gershman, D. J.; Dorelli, J.; Vinas, A. F.; Avanov, L. A.; Gliese, U.; Barrie, A.; Coffey, V. N.; Chandler, M. O.; Dickson, C.; MacDonald, E.; Salo, C.; Holland, M. P.; Saito, Y.; Chen, L. J.; Goodrich, K.; Plaschke, F.; Russell, C. T.; Strangeway, R. J.; Torbert, R. B.; Giles, B. L.; Pollock, C. J.

    2015-12-01

    The Fast Plasma Investigation (FPI) on NASA's Magnetospheric Multiscale (MMS) spacecraft enables measurement of full three-dimensional velocity distributions of both ions and electrons with an order of magnitude increased temporal resolution over previous magnetospheric instruments. Such high resolution is suitable for resolving dynamics that occur at ion and electron scales throughout Earth's magnetosphere, in particular in the plasma sheet where low magnetic field magnitudes result in larger particle gyroradii and gyroperiods. Here we present initial data from FPI's Dual Electron and Dual Ion Spectrometers taken in Earth's nightside plasma sheet during MMS commissioning. Near the central current sheet, we observe a sub-proton-scale magnetic depression (i.e., 'magnetic hole') containing distinct signatures in the electron data that appear non-gyrotropic in the spacecraft frame of reference. These structures may provide key insights into the small-scale dissipation of energy injected into the magnetosphere via magnetic reconnection in the tail. We will present a detailed examination of the velocity distribution functions of both ions and electrons during this time period and compare with expectations from current theoretical models of magnetic depressions. Although plasma data was only available on a single MMS spacecraft during these events, we are able to leverage Fields data on all four MMS observatories to provide valuable context for the spatial and temporal variation of this magnetic structure.

  10. Electronic structure theory of the superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Eliav, Ephraim, E-mail: ephraim@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel); Fritzsche, Stephan, E-mail: s.fritzsche@gsi.de [Helmholtz-Institut Jena, Fröbelstieg 3, D-07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena, D-07743 Jena (Germany); Kaldor, Uzi, E-mail: kaldor@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel)

    2015-12-15

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac–Coulomb–Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental–computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  11. Synthesis and Electronic Properties of Thermoelectric and Magnetic Nanoparticle Composite Materials

    Science.gov (United States)

    Koyano, Mikio; Kito, Daichi; Sakai, Kengo; Ariga, Tomoki

    2011-05-01

    Application of a magnetic field greatly enhances the thermoelectric efficiency of bismuth-antimony (Bi-Sb) alloys. We synthesized a hybrid of Bi-Sb alloy and magnetic nanoparticles, expecting improvement of the thermoelectric performance due to the magnetic field generated by the nanoparticles. Powder x-ray diffraction and magnetic measurements of the synthesized hybrid Bi0.88Sb0.12(FeSb)0.05 sample indicated that the ferromagnetic FeSb nanoparticles, with a size of about 30 nm, were distributed in the main phase of the Bi-Sb alloy. The FeSb nanoparticles act as soft ferromagnets in the diamagnetic host Bi-Sb alloy. The electrical resistivity ρ of the host Bi0.88Sb0.12 sample decreased concomitantly with decreasing temperature, showing a shoulder at 80 K. In contrast, ρ for the hybrid sample was enhanced below 100 K because of carrier scattering by the nanoparticles. The temperature dependence of the Seebeck coefficient S was also altered by the nanoparticle addition. In contrast, the addition of magnetic nanoparticles only slightly influenced the thermal conductivity κ. These results indicate that the addition of magnetic nanoparticles to thermoelectric materials modulates the electronic structures but does not influence the lattice system.

  12. Strain-induced modification of magnetic structure and new magnetic ...

    Indian Academy of Sciences (India)

    the magnetic nanostructures, those involving rare-earth metals are of particular interest because of the modulated magnetic phases and the magnetostrictive prop- erties present in the bulk [2]. In bulk lanthanide elements, the combination of weak exchange and anomalous large crystal field and magnetostrictive interactions, ...

  13. Site dilution in SrRuO3: effects on structural and magnetic properties

    Science.gov (United States)

    Gupta, Renu; Pramanik, A. K.

    2017-03-01

    We have investigated the effect of site dilution with substitution of nonmagnetic element in SrRu1-x Ti x O3 (x  ⩽  0.7). The nature of ferromagnetic state in SrRuO3 is believed to be of itinerant type with transition temperature {{T}\\text{c}}˜ 162 K. Crystallographically, SrRuO3 has a distorted orthorhombic structure. Substitution of \\text{T}{{\\text{i}}+4} (3d 0) for Ru+4 (4d 4), however, does not introduce significant structural modification due to their matching ionic radii. This substitution, on the other hand, is expected to tune the electronic correlation effect and the d electron density in the system. With Ti substitution, we find that magnetic moment and Curie temperature decreases but T c remains unchanged which has been attributed to opposite tuning of electron correlation effect and density of states within the framework of itinerant ferromagnetism. The estimated critical exponent (β) related to magnetization implies a mean-field type of magnetic nature in SrRuO3. The value of β further increases with x which is understood from the dilution effect of magnetic lattice. The system evolves to exhibit Griffiths phase like behavior above T c which is usually realized in diluted ferromagnet following local moment model of magnetism. Our detail analysis of magnetization data indicates that magnetic state in SrRuO3 has contribution from both itinerant and local moment model of magnetism.

  14. Structural and magnetic correlations in liquid oxygen an ab initio molecular dynamics study

    CERN Document Server

    Oda, T

    2003-01-01

    We have carried out an ab initio molecular dynamics simulation of liquid oxygen, a molecular fluid in which the individual O sub 2 units carry a molecular magnetic moment. In addition to the atomic and electronic structures, our simulation describes the evolution of the noncollinear magnetic structure. The atomic structure shows a strong preference for parallel alignment of first-neighbour molecules. The magnetic structure shows strong short-range antiferromagnetic correlations, in agreement with spin-polarized neutron diffraction data. The short-range correlations, observed in both the structural and magnetic properties, primarily result from appropriate trajectories of colliding O sub 2 molecules. Our simulation also reveals the occurrence of several long-living O sub 4 units which survive for time periods longer than four times the average residence time observed during collisions.

  15. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

    Science.gov (United States)

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

    2014-12-16

    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an