WorldWideScience

Sample records for electronic structure magnetic

  1. 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.

  2. Electronic band structure of magnetic bilayer graphene superlattices

    International Nuclear Information System (INIS)

    Pham, C. Huy; Nguyen, T. Thuong; Nguyen, V. Lien

    2014-01-01

    Electronic band structure of the bilayer graphene superlattices with δ-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

  3. Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr [Department of Physics, Pukyong National University, Busan 608-737 (Korea, Republic of)

    2015-08-07

    We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

  4. Electronic structure and magnetic properties of Pd sub(3)Fe

    International Nuclear Information System (INIS)

    Kuhnen, C.A.

    1988-01-01

    In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

  5. Transport properties of electrons in fractal magnetic-barrier structures

    Science.gov (United States)

    Sun, Lifeng; Fang, Chao; Guo, Yong

    2010-09-01

    Quantum transport properties in fractal magnetically modulated structures are studied by the transfer-matrix method. It is found that the transmission spectra depend sensitively not only on the incident energy and the direction of the wave vector but also on the stage of the fractal structures. Resonance splitting, enhancement, and position shift of the resonance peaks under different magnetic modulation are observed at four different fractal stages, and the relationship between the conductance in the fractal structure and magnetic modulation is also revealed. The results indicate the spectra of the transmission can be considered as fingerprints for the fractal structures, which show the subtle correspondence between magnetic structures and transport behaviors.

  6. 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.

  7. Electron thermal confinement in a partially stochastic magnetic structure

    Science.gov (United States)

    Morton, L. A.; Young, W. C.; Hegna, C. C.; Parke, E.; Reusch, J. A.; Den Hartog, D. J.

    2018-04-01

    Using a high-repetition-rate Thomson scattering diagnostic, we observe a peak in electron temperature Te coinciding with the location of a large magnetic island in the Madison Symmetric Torus. Magnetohydrodynamic modeling of this quasi-single helicity plasma indicates that smaller adjacent islands overlap with and destroy the large island flux surfaces. The estimated stochastic electron thermal conductivity ( ≈30 m 2/s ) is consistent with the conductivity inferred from the observed Te gradient and ohmic heating power. Island-shaped Te peaks can result from partially stochastic magnetic islands.

  8. Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

    Science.gov (United States)

    Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

    2017-12-01

    This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

  9. Density functional theory study of structure, electronic and magnetic ...

    Indian Academy of Sciences (India)

    ABHIJIT DUTTA

    2018-01-30

    Jan 30, 2018 ... magnetic properties of non-metal (Group 13) doped stable. Rhn(n = 2−8) ... Deformed electron density was found to be higher in the case of Rh5B, Rh4Al, Rh7Al and ...... systems: Modeling of surface alloys and alloy surfaces.

  10. 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.

  11. Structural, magnetic and electronic structure properties of Co doped ZnO nanoparticles

    International Nuclear Information System (INIS)

    Kumar, Shalendra; Song, T.K.; Gautam, Sanjeev; Chae, K.H.; Kim, S.S.; Jang, K.W.

    2015-01-01

    Highlights: • XRD and HR-TEM results show the single phase nature of Co doped ZnO nanoparticles. • XMCD and dc magnetization results indicate the RT-FM in Co doped ZnO nanoparticles. • Co L 3,2 NEXAFS spectra infer that Co ions are in 2+ valence state. • O K edge NEXAFS spectra show that O vacancy increases with Co doping in ZnO. - Abstract: We reported structural, magnetic and electronic structure studies of Co doped ZnO nanoparticles. Doping of Co ions in ZnO host matrix has been studied and confirmed using various methods; such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), energy dispersed X-ray (EDX), high resolution transmission electron microscopy (HR-TEM), Fourier transform infrared spectroscopy (FT-IR), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, magnetic hysteresis loop measurements and X-ray magnetic circular dichroism (XMCD). From the XRD and HR-TEM results, it is observed that Co doped ZnO nanoparticles have single phase nature with wurtzite structure and exclude the possibility of secondary phase formation. FE-SEM and TEM micrographs show that pure and Co doped nanoparticles are nearly spherical in shape. O K edge NEXAFS spectra indicate that O vacancies increase with Co doping. The Co L 3,2 edge NEXAFS spectra revealed that Co ions are in 2+ valence state. DC magnetization hysteresis loops and XMCD results clearly showed the intrinsic origin of temperature ferromagnetism in Co doped ZnO nanoparticles

  12. Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

    International Nuclear Information System (INIS)

    Kumar, Shalendra; Vats, Prashant; Gautam, S.; Gupta, V.P.; Verma, K.D.; Chae, K.H.; Hashim, Mohd; Choi, H.K.

    2014-01-01

    Highlights: • XRD, and HR-TEM results show the single phase nature of Ni doped ZnO nanoparticles. • dc magnetization results indicate the RT-FM in Ni doped ZnO nanoparticles. • Ni L 3,2 edge NEXAFS spectra infer that Ni ions are in +2 valence state. • O K edge NEXAFS spectra show that O vacancy increases with Ni doping in ZnO. - Abstract: We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L 3,2 -edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K-edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L 3,2 -edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior

  13. Electric-field effects on electronic tunneling transport in magnetic barrier structures

    International Nuclear Information System (INIS)

    Guo Yong; Wang Hao; Gu Binglin; Kawazoe, Yoshiyuki

    2000-01-01

    Electronic transport properties in magnetic barrier structures under the influence of an electric field have been investigated. The results indicate that the characteristics of transmission resonance are determined not only by the structure and the incident wave vector but also strongly by the electric field. It is shown that the transmission coefficient at resonance in the low-energy range is suppressed by applying the electric field for electron tunneling through the magnetic barrier structure, arranged with identical magnetic barriers and wells. It is also shown that the transmission resonance is first enhanced up to optimal resonance, and then suppressed with further increased electric field for electron tunneling through the magnetic barrier structure, arranged with unidentical building blocks. Strong suppression of the current density is also found in the magnetic barrier structure, arranged with two different building blocks

  14. Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

    Science.gov (United States)

    Doi, Shotaro; Akai, Hisazumi

    2014-03-01

    Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

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

    KAUST Repository

    Kaloni, Thaneshwor P.

    2013-01-01

    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

  16. Electronic structure and magnetic properties of Dy adatom on Ir surface

    Science.gov (United States)

    Shick, A. B.; Lichtenstein, A. I.

    2018-05-01

    The electronic structure and magnetism of individual Dy atom adsorbed on the (1 1 1) surface of Ir is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT + HIA). The Dy3+ adatom is found magnetic with the magnetic moment of 9.35μB in the external magnetic field. The spin and orbital magnetic moments, and their ratio are evaluated, and compared with the X-ray magnetic circular dichroism data. The positive magnetic anisotropy energy of ≈ 1.3 meV determines the out-of-plane orientation of the Dy adatom magnetic moment. The role of 5d-4f interorbital exchange polarization in modification of the 4f shell energy spectrum is emphasized. We predict the Dy magnetization to drop by the factor of three with switching off the external magnetic field.

  17. The Inner Structure of Collisionless Magnetic Reconnection: The Electron-Frame Dissipation Measure and Hall Fields

    Science.gov (United States)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha

    2011-01-01

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron s rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  18. The inner structure of collisionless magnetic reconnection: The electron-frame dissipation measure and Hall fields

    International Nuclear Information System (INIS)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha

    2011-01-01

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron's rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  19. The inner structure of collisionless magnetic reconnection: The electron-frame dissipation measure and Hall fields

    Energy Technology Data Exchange (ETDEWEB)

    Zenitani, Seiji; Hesse, Michael; Klimas, Alex; Black, Carrie; Kuznetsova, Masha [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States)

    2011-12-15

    It was recently proposed that the electron-frame dissipation measure, the energy transfer from the electromagnetic field to plasmas in the electron's rest frame, identifies the dissipation region of collisionless magnetic reconnection [Zenitani et al., Phys. Rev. Lett. 106, 195003 (2011)]. The measure is further applied to the electron-scale structures of antiparallel reconnection, by using two-dimensional particle-in-cell simulations. The size of the central dissipation region is controlled by the electron-ion mass ratio, suggesting that electron physics is essential. A narrow electron jet extends along the outflow direction until it reaches an electron shock. The jet region appears to be anti-dissipative. At the shock, electron heating is relevant to a magnetic cavity signature. The results are summarized to a unified picture of the single dissipation region in a Hall magnetic geometry.

  20. First principle study of structural, electronic and magnetic properties of zigzag boron nitride nanoribbon: Role of vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Arun [Department of Physics, Govt. College Banjar, Kullu, Himanchal Pradesh, 175123 India (India); Bahadur, Amar, E-mail: abr.phys@gmail.com [Department of Physics, Kamla Nehru Institute of Physical and Social Sciences, Sultanpur, Uttar Pradesh, 228118 India (India); Mishra, Madhukar [Department of Physics, Birla Institute of Technology and Science, Pilani, Rajasthan, 333031 India (India); Vasudeva, Neena [Department of Physics, S. V. G. College, Ghumarwin, Bilaspur, Himanchal Pradesh, 1714021 India (India)

    2015-05-15

    We study the effect of vacancies on the structural, electronic and magnetic properties of zigzag boron nitride nanoribbon (ZBNNR) by using first principle calculations. We find that the shift of the vacancies with respect to the ribbon edges causes change in the structural geometry, electronic structure and magnetization of ZBNNR. These vacancies also produce band gap modulation and consequently results the magnetization of ZBNNR.

  1. Electronic structure and magnetic properties of Ni-doped SnO2 thin films

    Science.gov (United States)

    Sharma, Mayuri; Kumar, Shalendra; Alvi, P. A.

    2018-05-01

    This paper reports the electronic structure and magnetic properties of Ni-doped SnO2 thin film which were grown on Si (100) substrate by PLD (pulse laser deposition) technique under oxygen partial pressure (PO2). For getting electronic structure and magnetic behavior, the films were characterized using near edge X-ray absorption fine structure spectroscopy (NEXAFS) and DC magnetization measurements. The NEXAFS study at Ni L3,2 edge has been done to understand the local environment of Ni and Sn ions within SnO2 lattice. DC magnetization measurement shows that the saturation magnetization increases with the increase in substitution of Ni2+ ions in the system.

  2. Structural, magnetic and electronic structural properties of Mn doped CeO2 nanoparticles

    Science.gov (United States)

    Kumari, Kavita; Vij, Ankush; Hashim, Mohd.; Chae, K. H.; Kumar, Shalendra

    2018-05-01

    Nanoparticles of Ce1-xMnxO2, (x=0.0, 0.01, and 0.05) have been synthesized by using co-precipitation method, and then characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), near edge x-ray absorption fine structure (NEXAFS) spectroscopy and dc magnetization measurements. XRD results clearly showed that the all the samples have single phase nature and exclude the presence of any secondary phase. The average particle size calculated using XRD TEM measurements found to decrease with increase in Mn doping in the range of 4.0 - 9.0 nm. The structural parameters such as strain, interplaner distance and lattice parameter is observed to decrease with increase in doping. The morphology of Ce1-xMnxO2 nanoparticles measured using TEM micrographs indicate that nanoparticle have spherical shape morphology. Magnetic hysteresis curve for Ce1-xMnxO2, (x = 0.0, 0.01, and 0.05) confirms the ferromagnetic ordering room temperature. The value of saturation magnetization is observed to decrease with increase in temperature from 10 K to 300 K. The NEXAFS spectra measured at Ce M4,5 edge reveals that Ce-ions are in +4 valance state.

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

    Indian Academy of Sciences (India)

    Unknown

    We analyse the effect of local environment and the hybridization between the constituent bands on the elec- tronic and magnetic ..... statements made earlier that although the augmented .... ics, Trieste, for the financial help through its Network.

  4. Effects of proton irradiation on electronic structure of NdFeB permanent magnets

    Energy Technology Data Exchange (ETDEWEB)

    Yang, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Zhen, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)], E-mail: lzhen@hit.edu.cn; Xu, C.Y.; Sun, X.Y.; Shao, W.Z. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2009-09-15

    Effects of proton irradiation on electronic structure and atomic local structure of N35EH-type NdFeB permanent magnet were investigated by soft X-ray absorption spectrometry and Moessbauer spectrometry. The local coordination environment of Fe atoms changes after proton irradiation, and the average hyperfine field H{sub in} of the magnets decreases from 288.4 to 286.9 kOe. The effects of irradiation on Fe atoms local environment at different lattice sites are different. The near edge structure of Fe L{sub 3} edge is changed, indicating the density of unoccupied state of Fe 3d electrons increases after proton irradiation.

  5. Magnetooptics and electronic structure of the magnetic ordering europium chalcogenides

    International Nuclear Information System (INIS)

    Schoenes, J.

    1975-01-01

    The absorption coefficient and the interband Faraday rotation of EuS, EuSe and EuTe thin films have been measured as function of the photon energy (1-6 eV), the temperature (2.7-300 K) and the applied magnetic field (0-11.5 kOe). In addition a magnetic field modulation technique has been developed, with a resolution of 2 x 10 -4 deg. This allows the measurement of the Faraday rotation in fields of only 100 Oe, which is important for metamagnetic samples with low critical fields. (orig./HPoe) [de

  6. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    5Hassan II Academy of Science and Technology, Rabat, Morocco ... Abstract. The self-consistent ab-initio calculations, based on density functional theory approach and using the full ... The exchange interactions between the magnetic atoms Mn–Mn in MnB2 are ... involved, and on the local environment of the transition-.

  7. Electronic structure and magnetic properties of KCrSe2

    NARCIS (Netherlands)

    Fang, C.M.; Tolsma, P.R.; Groot, R.A. de; Wiegers, G.A.; Haas, C.; vanBruggen, C.F.; deGroot, R.A.

    1996-01-01

    KCrSe2 characterized by x-ray powder diffraction is a layered compound isostructural with NaCrSe2: a = 3.80 Angstrom; c = 22.19 Angstrom; space group R (3) over bar m. The magnetic properties are similar to those of NaCrSe2 but with ari even more pronounced difference between the intralayer and

  8. Electronic structure and magnetic properties of the ThCo4B compound

    International Nuclear Information System (INIS)

    Benea, D.; Pop, V.; Isnard, O.

    2008-01-01

    Detailed theoretical investigations of the electronic and magnetic properties of the newly discovered ThCo 4 B compound have been performed. The influence of the local environment on the magnitude of the Co magnetic moments is discussed by comparing the magnetic and electronic properties in the ThCo 4 B, YCo 4 B and ThCo 5 systems. All theoretical investigations of the electronic and magnetic properties have been done using the Korringa-Kohn-Rostoker (KKR) band-structure method in the ferromagnetic state. Very good agreement of the calculated and the experimental magnetic moments is obtained. Larger exchange-splitting is observed on the 2c site which carries by far the largest magnetic moment. Comparison of the band structure calculation for ThCo 5 and ThCo 4 B reveals that the presence of boron in the Co 6i site environment induces a broadening of the electronic bands as well as a significant reduction of the exchange-splitting and a diminution of the DOS at the Fermi level. These differences are attributed to the hybridization of the boron electronic states to the cobalt 3d ones. The calculated magnetic moment is 1.94μ B /formula unit. A large difference on the magnetic moment magnitude of the two Co sites is observed since 1.30 and 0.27μ B /atom are calculated for the 2c and 6i sites, respectively. The orbital contribution is found to differ by almost an order of magnitude on both cobalt sites. The Co magnetic moment is much smaller in the ThCo 4 B than in the YCo 4 B or RCo 4 B (where R is a rare earth) isotypes evidencing the major role played by the Th-Co bands on the electronic properties

  9. Reversal of lattice, electronic structure, and magnetism in epitaxial SrCoOx thin films

    Science.gov (United States)

    Jeen, H.; Choi, W. S.; Lee, J. H.; Cooper, V. R.; Lee, H. N.; Seo, S. S. A.; Rabe, K. M.

    2014-03-01

    SrCoOx (x = 2.5 - 3.0, SCO) is an ideal material to study the role of oxygen content for electronic structure and magnetism, since SCO has two distinct topotactic phases: the antiferromagnetic insulating brownmillerite SrCoO2.5 and the ferromagnetic metallic perovskite SrCoO3. In this presentation, we report direct observation of a reversible lattice and electronic structure evolution in SrCoOx epitaxial thin films as well as different magnetic and electronic ground states between the topotactic phases.[2] By magnetization measurements, optical absorption, and transport measurements drastically different electronic and magnetic ground states are found in the epitaxially grown SrCoO2.5 and SrCoO3 thin films by pulsed laser epitaxy. First-principles calculations confirm substantial, which originate from the modification in the Co valence states and crystallographic structures. By real-time spectroscopic ellipsometry, the two electronically and magnetically different phases can be reversibly changed by changing the ambient pressure at greatly reduced temperatures. Our finding provides an important pathway to understanding the novel oxygen-content-dependent phase transition uniquely found in multivalent transition metal oxides. The work was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.

  10. Structural, magnetic, and electronic transport properties of pyrochlore iridate Pr2Ir2O7

    Science.gov (United States)

    Kumar, Harish; Chaurasia, Rachna; Kumari, Pratibha; Paramanik, A. K.

    2018-04-01

    We have studied the structural, magnetic, and electronic transport properties of pyrochlore iridate Pr2Ir2O7. Structural investigation has been done using x-ray powder diffraction and Rietveld analysis. Pr2Ir2O7 crystallize in cubic crystallographic phase with Fd-3m space group. Temperature dependent magnetization data does not show magnetic bifurcation down to 2 K. Electrical resistivity data of Pr2Ir2O7 exhibits metallic behavior throughout temperature range. Below 50 K, a small rise in resistivity data of Pr2Ir2O7 is observed down to 12 K.

  11. Effect of Al-doped YCrO3 on structural, electronic and magnetic properties

    Science.gov (United States)

    Durán, A.; Verdín, E.; Conde, A.; Escamilla, R.

    2018-05-01

    Structural, dielectric and magnetic properties were investigated in the YCr1-xAlxO3 with 0 cell volume of the orthorhombic structure without changes in the oxidation state of the Cr3+ ions. We discuss two mechanisms that could have a significant influence on the magnetic properties. The first is related to local deformation occurring for x structure. The local deformation is controlled by the inclination of the octahedrons and the octahedral distortion having a strong effect on the TN and the coercive field at low Al concentrations. On the other hand, the decreasing of the magnetization values (Mr and Hc) is ascribed to changes in the electronic structure, which is confirmed by a decreasing of the contribution of Cr 3d states at Fermi level due to increasing Al3+ content. Thus, we analyzed and discussed that both mechanisms influence the electronic properties of the YCr1-xAlxO3 solid solution.

  12. Structural, electronic, and magnetic characteristics of Np.sub.2./sub.Co.sub.17./sub..

    Czech Academy of Sciences Publication Activity Database

    Halevy, I.; Hen, A.; Orion, I.; Colineau, E.; Eloirdi, R.; Griveau, J.C.; Gaczyński, E.; Wilhelm, F.; Rogalev, A.; Sanchez, J.-P.; Winterrose, M.L.; Magnani, N.; Shick, Alexander; Caciuffo, R.

    2012-01-01

    Roč. 85, č. 1 (2012), "01443-1"-"01443-8" ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP204/10/0330; GA AV ČR IAA100100912 Institutional research plan: CEZ:AV0Z10100520 Keywords : magnetic materials * XMCD * electronic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.767, year: 2012 http://link.aps.org/doi/10.1103/PhysRevB.85.014434

  13. Self-consistent electronic structure of spin-polarized dilute magnetic semiconductor quantum wells

    International Nuclear Information System (INIS)

    Hong, S. P.; Yi, K. S.; Quinn, J. J.

    2000-01-01

    The electronic properties of spin-symmetry-broken dilute magnetic semiconductor quantum wells are investigated self-consistently at zero temperature. The spin-split subband structure and carrier concentration of modulation-doped quantum wells are examined in the presence of a strong magnetic field. The effects of exchange and correlations of electrons are included in a local-spin-density-functional approximation. We demonstrate that exchange correlation of electrons decreases the spin-split subband energy but enhances the carrier density in a spin-polarized quantum well. We also observe that as the magnetic field increases, the concentration of spin-down (majority) electrons increases but that of spin-up (minority) electrons decreases. The effect of orbital quantization on the in-plane motion of electrons is also examined and shows a sawtoothlike variation in subband electron concentrations as the magnetic-field intensity increases. The latter variation is attributed to the presence of ionized donors acting as the electron reservoir, which is partially responsible for the formation of the integer quantum Hall plateaus. (c) 2000 The American Physical Society

  14. Effects of interfacial Fe electronic structures on magnetic and electronic transport properties in oxide/NiFe/oxide heterostructures

    International Nuclear Information System (INIS)

    Liu, Qianqian; Chen, Xi; Zhang, Jing-Yan; Yang, Meiyin; Li, Xu-Jing; Jiang, Shao-Long; Liu, Yi-Wei; Cao, Yi; Wu, Zheng-Long; Feng, Chun; Ding, Lei; Yu, Guang-Hua

    2015-01-01

    Highlights: • The magnetic and transport properties of oxide/NiFe/oxide films were studied. • The oxide (SiO 2 , MgO and HfO 2 ) has different elemental electronegativity. • Redox reaction at different NiFe/oxide interface is dependent on the oxide layer. • Different interfacial electronic structures shown by XPS influence the properties. - Abstract: We report that the magnetic and electronic transport properties in oxide/NiFe(2 nm)/oxide film (oxide = SiO 2 , MgO or HfO 2 ) are strongly influenced by the electronic structure of NiFe/oxide interface. Magnetic measurements show that there exist magnetic dead layers in the SiO 2 sandwiched film and MgO sandwiched film, whereas there is no magnetic dead layer in the HfO 2 sandwiched film. Furthermore, in the ultrathin SiO 2 sandwiched film no magnetoresistance (MR) is detected, while in the ultrathin MgO sandwiched film and HfO 2 sandwiched film the MR ratios reach 0.35% and 0.88%, respectively. The investigation by X-ray photoelectron spectroscopy reveals that the distinct interfacial redox reactions, which are dependent on the oxide layers, lead to the variation of magnetic and transport properties in different oxide/NiFe/oxide heterostructures

  15. 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...

  16. 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 calcu...

  17. Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

    Science.gov (United States)

    Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

    2018-04-01

    Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

  18. 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.

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

    Science.gov (United States)

    Lollobrigida, V.; Basso, V.; Borgatti, F.; Torelli, P.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Tortora, L.; Stefani, G.; Panaccione, G.; Offi, F.

    2014-05-01

    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.

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

    International Nuclear Information System (INIS)

    Lollobrigida, V.; Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Borgatti, F.; Torelli, P.; Panaccione, G.; Tortora, L.; Stefani, G.; Offi, F.

    2014-01-01

    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.

  1. Electronic structures and magnetism of CaFeAsH and CaFeAsF

    International Nuclear Information System (INIS)

    Wang Guangtao; Shi Xianbiao; Liu Haipeng; Liu Qingbo

    2015-01-01

    We studied the electronic structures, magnetism, and Fermi surface (FS) nesting of CaFeAsH and CaFeAsF by first-principles calculations. In the nonmagnetic (NM) states, we found strong FS nesting, which induces magnetic instability and a spin density wave (SDW). Our calculations indicate that the ground state of CaFeAsH and CaFeAsF is the stripe antiferromagnetic state. The calculated bare susceptibility χ 0 (q) peaked at the M-point and was clearly suppressed and became slightly incommensurate with both electron doping and hole doping for both materials. (author)

  2. Magnetic field structure influence on primary electron cusp losses for micro-scale discharges

    International Nuclear Information System (INIS)

    Dankongkakul, Ben; Araki, Samuel J.; Wirz, Richard E.

    2014-01-01

    An experimental effort was used to examine the primary electron loss behavior for micro-scale (≲3 cm diameter) discharges. The experiment uses an electron flood gun source and an axially aligned arrangement of ring-cusps to guide the electrons to a downstream point cusp. Measurements of the electron current collected at the point cusp show an unexpectedly complex loss pattern with azimuthally periodic structures. Additionally, in contrast to conventional theory for cusp losses, the overall radii of the measured collection areas are over an order of magnitude larger than the electron gyroradius. Comparing these results to Monte Carlo particle tracking simulations and a simplified analytical analysis shows that azimuthal asymmetries of the magnetic field far upstream of the collection surface can substantially affect the electron loss structure and overall loss area

  3. X-ray photoemission electron microscopy, a tool for the investigation of complex magnetic structures

    International Nuclear Information System (INIS)

    Scholl, Andreas; Ohldag, Hendrik; Nolting, Frithjof; Stohr, Joachim; Padmore, Howard A.

    2001-01-01

    X-ray Photoemission Electron Microscopy unites the chemical specificity and magnetic sensitivity of soft x-ray absorption techniques with the high spatial resolution of electron microscopy. The discussed instrument possesses a spatial resolution of better than 50 nm and is located at a bending magnet beamline at the Advanced Light Source, providing linearly and circularly polarized radiation between 250 and 1300 eV. We will present examples which demonstrate the power of this technique applied to problems in the field of thin film magnetism. The chemical and elemental specificity is of particular importance for the study of magnetic exchange coupling because it allows separating the signal of the different layers and interfaces in complex multi-layered structures

  4. Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets.

    Science.gov (United States)

    Vitali, Lucia; Fabris, Stefano; Conte, Adriano Mosca; Brink, Susan; Ruben, Mario; Baroni, Stefano; Kern, Klaus

    2008-10-01

    The electronic structure of isolated bis(phthalocyaninato) terbium(III) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studies reveal that the interaction with the metal surface preserves both the molecular structure and the large spin magnetic moment of the metal center. The 4f electron states are not perturbed by the adsorption while a strong molecular/metal interaction can induce the suppression of the minor spin contribution delocalized over the molecular ligands. The calculations show that the inherent spin magnetic moment of the molecule is only weakly affected by the interaction with the surface and suggest that the SMM character might be preserved.

  5. First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene

    Science.gov (United States)

    Luan, Zhaohui; Zhao, Lei; Chang, Hao; Sun, Dan; Tan, Changlong; Huang, Yuewu

    2017-11-01

    The structural, electronic and magnetic properties of Eu-doped phosphorene with different doping concentrations were investigated by first-principles calculations for the first time. The calculations show that Eu-doped phosphorene systems are stable and have the large magnetic moments of more than 6 μB by 2.7, 6.25 and 12.5 at.% doping concentrations. The major contribution to the magnetic moment stems from the 4f states of Eu-doped atom. Meanwhile, Eu-doped atom introduces the impurity bands which can be changed by different doping concentrations. In order to determine the magnetic interaction, the different configurations for two Eu atoms doping in 3 × 3 × 1 phosphorene supercell were studied, which reveals that all of the configurations tend to form ferromagnetic. These results can provide references for inducing large magnetism of two-dimensional phosphorene, which are valuable for their applications in spintronic devices and novel semiconductor materials.

  6. High pressure metallization of Mott Insulators: Magnetic, structural and electronic properties

    International Nuclear Information System (INIS)

    Pasternak, M.P.; Hearne, G.; Sterer, E.; Taylor, R.D.; Jeanloz, R.

    1993-01-01

    High pressure studies of the insulator-metal transition in the (TM)I 2 (TM = V, Fe, Co and Ni) compounds are described. Those divalent transition-metal iodides are structurally isomorphous and classified as Mott Insulators. Resistivity, X-ray diffraction and Moessbauer Spectroscopy were employed to investigate the electronic, structural, and magnetic properties as a function of pressure both on the highly correlated and on the metallic regimes

  7. 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.

  8. Electronic structure and quantum spin fluctuations at the magnetic phase transition in MnSi

    Science.gov (United States)

    Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

    2018-05-01

    The effect of spin fluctuations on the heat capacity and homogeneous magnetic susceptibility of the chiral magnetic MnSi in the vicinity of magnetic transition has been investigated by using the free energy functional of the coupled electron and spin subsystems and taking into account the Dzyaloshinsky-Moriya interaction. For helical ferromagnetic ordering, we found that zero-point fluctuations of the spin density are large and comparable with fluctuations of the non-uniform magnetization. The amplitude of zero-point spin fluctuations shows a sharp decrease in the region of the magnetic phase transition. It is shown that sharp decrease of the amplitude of the quantum spin fluctuations results in the lambda-like maxima of the heat capacity and the homogeneous magnetic susceptibility. Above the temperature of the lambda anomaly, the spin correlation radius becomes less than the period of the helical structure and chiral fluctuations of the local magnetization appear. It is shown that formation of a "shoulder" on the temperature dependence of the heat capacity is due to disappearance of the local magnetization. Our finding allows to explain the experimentally observed features of the magnetic phase transition of MnSi as a result of the crossover of quantum and thermodynamic phase transitions.

  9. Structural, electronic and magnetic properties of transition-metal embedded zigzag-edged graphene nanoribbons

    International Nuclear Information System (INIS)

    Yu Guodong; Lü Xiaoling; Jiang Liwei; Gao Wenzhu; Zheng Yisong

    2013-01-01

    By means of ab initio calculations within density-functional theory, the structural, electronic and magnetic properties of a zigzag-edged graphene nanoribbon (ZGNR) with 3d transition-metal atoms (TMAs) (Sc–Zn) embedded in the periodically distributed single vacancies are systematically studied. Different from the pristine ZGNR, all of these composite structures show the subband structures with nontrivial spin polarizations, regardless of the type and the embedding position of the TMA. Embedding one kind of these atoms (V, Cr, Ni, Cu or Zn) near one ribbon edge can cause a notable edge distortion. Except for the cases of Sc, Fe and Co doping, other kinds of TMAs embedded near an edge of the ribbon can suppress the inherent magnetism of the zigzag edge. By further analysis, we find that two effects are responsible for the suppression of edge magnetism. One is the variation of the occupied spin-polarized subbands due to the hybridization of the edge state of the ZGNR and 3d atomic states of the dopant. The other is the delocalization of the edge state caused by the exotic TMA. The unilateral magnetism of these TMA-embedded ZGNRs can be utilized to realize the spin-polarized electronic transport, which is the key electronic property in the context of spintronics applications of carbon-based materials. (paper)

  10. 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.

  11. Ripple structure in degenerate electron-gas-dominated stars with intense magnetic fields

    International Nuclear Information System (INIS)

    Wilkes, J.M.

    1988-01-01

    We investigate the implications of ripple structure, i.e., the appearance of oscillating and discontinuous slopes in the thermodynamic variables of a degenerate electron gas, for models of magnetic stars dominated by such a gas. We also examine the effects in these models of the recent discovery by R.L. Ingraham that strong magnetic fields can inhibit degeneracy in an electron gas. The thesis begins with the presentation of a theory of self-gravitating fluids based upon recent work in modern continuum mechanics and thermodynamics on electromagnetic interactions in continuous media. Our theory predicts as a general result the existence of an anisotropic pressure tensor in such a fluid, which is in agreement with the one known to occur in the special case of a free-electron gas in a magnetic field. Furthermore, the theory clarifies the relation between this pressure tensor and the scalar thermodynamic pressure, and provides an unambiguous prescription for the incorporation of these and other variables, such as the magnetization, in the fluid equations of motion. We next show that under suitable assumptions the usual thermodynamic equilibrium and stability conditions for such a fluid follow from the general theory. A definition of local thermodynamic equilibrium is then introduced, and used to develop a local equilibrium statistical mechanics of ideal gases. From this we derive the equations of state for an ideal free-electron gas in a magnetic field. Finally, these equations of state are used in a simplified system of structure equations for model stars in intense magnetic fields. We find the effects of degeneracy-inhibition to be small in these simple models

  12. Electronic structure and magnetic properties of dilute U impurities in metals

    Science.gov (United States)

    Mohanta, S. K.; Cottenier, S.; Mishra, S. N.

    2016-05-01

    The electronic structure and magnetic moment of dilute U impurity in metallic hosts have been calculated from first principles. The calculations have been performed within local density approximation of the density functional theory using Augmented plane wave+local orbital (APW+lo) technique, taking account of spin-orbit coupling and Coulomb correlation through LDA+U approach. We present here our results for the local density of states, magnetic moment and hyperfine field calculated for an isolated U impurity embedded in hosts with sp-, d- and f-type conduction electrons. The results of our systematic study provide a comprehensive insight on the pressure dependence of 5f local magnetism in metallic systems. The unpolarized local density of states (LDOS), analyzed within the frame work of Stoner model suggest the occurrence of local moment for U in sp-elements, noble metals and f-block hosts like La, Ce, Lu and Th. In contrast, U is predicted to be nonmagnetic in most transition metal hosts except in Sc, Ti, Y, Zr, and Hf consistent with the results obtained from spin polarized calculation. The spin and orbital magnetic moments of U computed within the frame of LDA+U formalism show a scaling behavior with lattice compression. We have also computed the spin and orbital hyperfine fields and a detail analysis has been carried out. The host dependent trends for the magnetic moment, hyperfine field and 5f occupation reflect pressure induced change of electronic structure with U valency changing from 3+ to 4+ under lattice compression. In addition, we have made a detailed analysis of the impurity induced host spin polarization suggesting qualitatively different roles of f-band electrons on moment stability. The results presented in this work would be helpful towards understanding magnetism and spin fluctuation in U based alloys.

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

    International Nuclear Information System (INIS)

    Maldonado, Frank; Rivera, Richard; Stashans, Arvids

    2012-01-01

    Using first-principles density functional theory calculations within the generalised gradient approximation (GGA) as well as GGA+U method we study Ca-doped α-Cr 2 O 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.

  14. 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.

  15. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

    International Nuclear Information System (INIS)

    Franca, Fernando

    1995-01-01

    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)

  16. The delicate electronic and magnetic structure of the LaFePnO system (Pn = pnicogen)

    Energy Technology Data Exchange (ETDEWEB)

    Lebegue, S [Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, UMR 7036, CNRS-Universite Henri Poincare, BP 239, F-54506 Vandoeuvre-les-Nancy (France); Yin, Z P; Pickett, W E [Department of Physics, University of California Davis, Davis, CA 95616 (United States)], E-mail: sebastien.lebegue@lcm3b.uhp-nancy.fr

    2009-02-15

    The occurrence of high-temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaFeAsO and isostructural iron oxypnictides is raising many fundamental questions about the electronic structure and magnetic interactions in this class of materials. There are now sufficient experimental data that it may be possible to identify the important issues whose resolution will lead to the understanding of this system. In this paper, we address a number of the important issues. One important characteristic is the Fe-As distance (or more abstractly the pnicogen (Pn) height z(Pn)); we present results for the effect of z(Pn) on the electronic structure, energetics and Fe magnetic moment. We also study LaFeAsO under pressure, and investigate the effects of both electron and hole doping within the virtual crystal approximation. The electric field gradients for all atoms in the LaFeAsO compound are presented (undoped and doped) and compared with available data. The observed ({pi}, {pi}, {pi}) magnetic order is studied and compared with the computationally simpler ({pi}, {pi}, 0) order which is probably a very good model in most respects. We investigate the crucial role of the pnicogen atom in this class, and predict the structures and properties of the N and Sb counterparts that have not yet been reported experimentally. At a certain volume a gap opens at the Fermi level in LaFeNO, separating bonding from antibonding bands. This is the first evidence that this class of materials indeed has an underlying semimetallic character, and this separation suggests directions for a better simple understanding of the seemingly intricate electronic structure of this system. Finally, we address briefly differences resulting from substitution of post-lanthanum rare earth atoms, which have been observed to enhance the superconducting critical temperature substantially.

  17. Strongly correlated electron systems and neutron scattering. Magnetism, superconductivity, structural phase transition

    Energy Technology Data Exchange (ETDEWEB)

    Katano, Susumu [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    Neutron scattering experiments in our group on strongly correlated electron systems are reviewed Metal-insulator transitions caused by structural phase transitions in (La{sub 1-x}Sr{sub x}) MnO{sub 3}, a novel magnetic transition in the CeP compound, correlations between antiferromagnetism and superconductivity in UPd{sub 2}Al{sub 3} and so forth are discussed. Here, in this note, the phase transition of Mn-oxides was mainly described. (author)

  18. Role of edges in the electronic and magnetic structures of nanographene

    International Nuclear Information System (INIS)

    Enoki, Toshiaki

    2012-01-01

    In graphene edges or nanographene, the presence of edges strongly affects the electronic structure depending on their edge shape (zigzag and armchair edges) as observed with the electron wave interference and the creation of non-bonding π-electron state (edge state). We investigate the edge-inherent electronic features and the magnetic properties of edge-sate spins in nanographene/graphene edges. Graphene nanostructures are fabricated by heat-induced conversion/fabrication of nanodiamond particles/graphite step edges; single-layer nanographene islands (mean size 10 nm) and armchair-edged nanographene ribbons (width 8 nm). Scanning tunneling microscopy (STM)/scanning tunneling spectroscopy observations demonstrate that edge states are created in zigzag edges in spite of the absence of such states in armchair edges. In addition, zigzag edges tend to be short and defective, whereas armchair edges are long and continuous in general. These findings suggest that a zigzag edge has lower aromatic stability than an armchair edge, consistent with Clar's aromatic sextet rule. The manner in which electron wave scattering takes place is different between zigzag and armchair edges. In the vicinity of an armchair edge, a honeycomb superlattice is observed in STM images together with a fine structure of threefold symmetry, in spite of the (√3×√3 )R30 o superlattice at a zigzag edge. The honeycomb lattice is a consequence of the intervalley K-K' transition that accompanies the electron wave interference taking place at the armchair edge. The Raman G-band is also affected by the interference, showing polarization angle dependence specifically at armchair edges. The magnetism of a three-dimensional disordered network of nanographene sheets is understood on the basis of the ferrimagnetic structure of the edge-state spins in individual constituent nanographene sheets. The strengthening of the inter-nanographene-sheet magnetic interaction brings about a spin glass state.

  19. 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.

  20. Structural, electronic, and magnetic properties of pristine and oxygen-adsorbed graphene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Miwa, R.H.; Veiga, R.G.A. [Instituto de Fisica, Universidade Federal de Uberlandia, Caixa Postal 593, CEP 38400-902, Uberlandia, MG (Brazil); Srivastava, G.P., E-mail: gps@excc.ex.ac.uk [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

    2010-07-15

    The structural, electronic and magnetic properties of pristine and oxygen-adsorbed (3,0) zigzag and (6,1) armchair graphene nanoribbons have been investigated theoretically, by employing the ab initio pseudopotential method within the density functional scheme. The zigzag nanoribbon is more stable with antiferromagnetically coupled edges, and is semiconducting. The armchair nanoribbon does not show any preference for magnetic ordering and is semiconducting. The oxygen molecule in its triplet state is adsorbed most stably at the edge of the zigzag nanoribbon. The Stoner metallic behaviour of the ferromagnetic nanoribbons and the Slater insulating (ground state) behaviour of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. However, the local magnetic moment of the edge carbon atom of the ferromagnetic zigzag ribbon is drastically reduced, due to the formation of a spin-paired C-O bond.

  1. Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn2+ and Cu2+ Ions

    Science.gov (United States)

    Yao, Jian-Guo; Peng, Guang-Xiong

    2004-11-01

    The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H20)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μB, and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn. The project supported by National Natural Science Foundation of China under Grant No. 10375074 and Hubei Automotive Industries Institute Foundation under Grant No. QY2002-16

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

    KAUST Repository

    Nazir, Safdar; Zhu, Zhiyong; Pulikkotil, Jiji Thomas Joseph; Schwingenschlö gl, Udo

    2011-01-01

    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

  3. Electronic structure and magnetic properties of Sc doped EuO thin films

    Energy Technology Data Exchange (ETDEWEB)

    Reisner, Andreas; Altendorf, Simone; Chang, Chun-Fu; Tjeng, Liu Hao [Max-Planck-Institute for Chemical Physics of Solids, Noethnitzer Str.40, 01187 Dresden (Germany); Lin, Hong-Ji; Chen, Chien-Te [National Synchrotron Radiation Research Center, Hsin-Ann Road, 30076 Hsinchu, Taiwan (China)

    2013-07-01

    Europium monoxide is a ferromagnetic semiconductor with a Curie temperature T{sub C} of 69 K. Upon doping the material can show an increase of the Curie temperature, a metal-to-insulator transition and a high spin polarization of the charge carriers. Applying pressure can also enhance T{sub C}. Mostly other trivalent rare earth metals are used as dopant. Here we set out to explore the possibility of using transition metals as dopants. As a start we focus on the non magnetic Sc ions. We are able to achieve excellent crystalline growth of Sc-doped EuO thin films on YSZ (001) substrates using molecular beam epitaxy. We report our results on the crystal structure as characterized by RHEED and LEED, the electronic structure as determined by XPS and ARPES, and on the magnetic properties as measured by SQUID.

  4. Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes

    International Nuclear Information System (INIS)

    Zhang Min; Shi Jun-Jie

    2014-01-01

    The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc—Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co-doped GaN NTs induce the largest local moment of 4μ B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  5. 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.

  6. 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.

  7. Electron states in quantum rings with structural distortions under axial or in-plane magnetic fields

    International Nuclear Information System (INIS)

    Planelles, J; Rajadell, F; Climente, J I

    2007-01-01

    A comprehensive study of anisotropic quantum rings, QRs, subject to axial and in-plane magnetic field, both aligned and transverse to the anisotropy direction, is carried out. Elliptical QRs for a wide range of eccentricity values and also perfectly circular QRs including one or more barriers disturbing the QR current are considered. These models mimic anisotropic geometry deformations and mass diffusion occurring in the QR fabrication process. Symmetry considerations and simplified analytical models supply physical insight into the obtained numerical results. Our study demonstrates that, except for unusual extremely large eccentricities, QR geometry deformations only appreciably influence a few low-lying states, while the effect of barriers disturbing the QR current is stronger and affects all studied states to a similar extent. We also show that the response of the electron states to in-plane magnetic fields provides accurate information on the structural anisotropy

  8. Role of electron correlation and long range magnetic order in the electronic structure of Ca(Sr)RuO3

    International Nuclear Information System (INIS)

    Singh, Ravi Shankar; Medicherla, V.R.R.; Maiti, Kalobaran

    2008-01-01

    The room temperature photoemission spectra collected at different surface sensitivities reveal qualitatively different surface and bulk electronic structures in CaRuO 3 and SrRuO 3 . The extracted bulk spectra are dominated by the coherent feature intensity with a weak correlation induced feature at higher binding energies. The First principle calculations provide a wonderful representation of the bulk spectra for the effective electron correlation strength, U/W∼0.2 as expected for highly extended 4d systems. This resolves a long-standing issue that arose due to the prediction of large U/W similar to 3d systems. Photoemission spectra across the magnetic phase transition reveal unusual evolution exhibiting a large reduction in the coherent feature intensity in the bulk spectrum of SrRuO 3 , while the bulk spectrum in CaRuO 3 remains almost the same down to the lowest temperature studied

  9. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

    Science.gov (United States)

    Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

    2018-04-28

    In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

  10. Electronic structure, magnetism and disorder in the Heusler compound Co2TiSn

    International Nuclear Information System (INIS)

    Kandpal, Hem Chandra; Ksenofontov, Vadim; Wojcik, Marek; Seshadri, Ram; Felser, Claudia

    2007-01-01

    Polycrystalline samples of the Heusler compound Co 2 TiSn have been prepared and studied using bulk techniques (x-ray diffraction and magnetization) as well as local probes ( 119 Sn Moessbauer spectroscopy and 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 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

  11. Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

    International Nuclear Information System (INIS)

    Bezi Javan, Masoud

    2015-01-01

    Highlights: • Electronic and magnetic properties of small Zr n Pd m (n + m ⩽ 5) have been investigated. • Binding energies of the Zr n clusters are significantly higher than Pd n clusters. • Binding energy of the Pd n clusters increase with substituting one or more Zr atom. • HOMO–LUMO gap of the Zr n Pd m clusters increase in comparison with pure states. - Abstract: Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters, Zr n Pd m (n + m ⩽ 5), have been investigated using density functional theory with considering generalized gradient approximation and PBE functional. We have determined the ground state conformations of the bimetallic zirconium–palladium clusters by substitution of Zr and Pd atoms in the optimized lowest energy structures of pure zirconium and palladium clusters. Results reveal that binding energies of the pure Zr n clusters are significantly higher than Pd n clusters with the same number of atoms. Also it is found that binding energy of the Zr n and Pd n clusters increase with growth of the number of consisting atoms in the clusters. Results indicate that, for both Zr n and Pd n clusters the binding energy of planar forms is lower than three-dimensional structures. We have also found that the binding energy of the Pd n clusters increase with substituting one or more Zr atoms in these clusters. We have also studied the HOMO–LUMO energy gap and magnetic moment of the pure and combined Zr and Pd clusters. The energy gap analysis of the pure and combined Pd and Zr clusters show that in generally the HOMO–LUMO gap of the bimetallic Zr n Pd m clusters increase in comparison with their corresponding pure clusters with the same number of atoms. According to the spin polarization DFT calculations all of the Zr n Pd m (n + m ⩽ 5) have net magnetic moments as instance the Zr 2 , Pd 2 and ZrPd clusters show a total magnetic moment value of 2 μ B . Some more discussions around charge population

  12. 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

  13. Superconductivity and electronic structure of superpure niobium. 3. Magnetoconductivity and magnetic breakdown in large magnetic fields

    International Nuclear Information System (INIS)

    Alekseevskij, N.E.; Nizhankovskij, V.I.; Bertel', K.-X.

    1976-01-01

    Measurements have been of electric conductivity and magnetoresistance of niobium monocrystals with various orientations in helium and hydrogen temperature regions in steady-state magnetic fields of up to 175 ke. At helium temperatures the resistance is shown to be proportional to the square of temperature. A significant longitudinal magnetoresistance of niobium has been established, depending on the sample orientation. Its initiation is attributed to the open nature of the niobium Fermi surface. As a result of studying the lateral magnetoresistance in fields of up to 92 ke, a stereographic projection of niobium open directions has been constructed. Open trajectories exist both in two-dimensional regions around the directions [100] and [111] and along the symmetry lines. Studies conducted in fields of up to 175 ke have revealed a magnetic break- own leading to the conversion of the open trajectories to the closed ones. A comprehensive picture of the magnetic break-down in niobium has been obtained, and on the basis of the coherent model an expression has been derived describing the impact of this break-down on the resistance. Comparison between experimental and theoretical dependences of the magnetoresistance on the field characteristics has provided the value of the break-down field H 0 =280 ke

  14. 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.

  15. Electronic structures and magnetism for carbon doped CdSe: Modified Becke–Johnson density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fan, S.W., E-mail: fansw1129@126.com; Song, T.; Huang, X.N.; Yang, L.; Ding, L.J.; Pan, L.Q.

    2016-09-15

    Utilizing the full potential linearized augment plane wave method, the electronic structures and magnetism for carbon doped CdSe are investigated. Calculations show carbon substituting selenium could induce CdSe to be a diluted magnetic semiconductor. Single carbon dopant could induce 2.00 μ{sub B} magnetic moment. Electronic structures show the long-range ferromagnetic coupling mainly originates from the p–d exchange-like p–p coupling interaction. Positive chemical pair interactions indicate carbon dopants would form homogeneous distribution in CdSe host. The formation energy implies the non-equilibrium fabricated technology is necessary during the samples fabricated. - Highlights: • The C{sub Se} defects could induce the CdSe to be typical diluted magnetic semiconductor. • Electronic structures show ferromagnetism come from p-d exchange-like p-p coupling. • Chemical pair interactions indicate C{sub Se} prefer homogenous distribution in CdSe host.

  16. Electron-irradiation induced changes in structural and magnetic properties of Fe and Co based metallic glasses

    Energy Technology Data Exchange (ETDEWEB)

    Kane, S.N., E-mail: kane_sn@yahoo.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Satalkar, M., E-mail: satalkar.manvi@gmail.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghosh, A.; Shah, M. [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghodke, N. [UGC-DAE CSR, University Campus, Khandwa Road, Indore 452001 (India); Pramod, R.; Sinha, A.K.; Singh, M.N.; Dwivedi, J. [Raja Ramanna Centre for Advanced Technology, P.O. CAT, Indore 452013 (India); Coisson, M.; Celegato, F.; Vinai, F.; Tiberto, P. [INRIM, Electromagnetism Division, Strada Delle Cacce 91, I-10135 TO (Italy); Varga, L.K. [RISSPO, Hungarian Academy of Sciences, P.O. Box 49, 1525 Budapest (Hungary)

    2014-12-05

    Highlights: • Enhancement of Ms by low electron irradiation dose in Fe-based alloy. • Variation of magnetic properties by electron irradiation induced ordered phase. • Electron irradiation alters TM-TM distance and, magnetic properties. - Abstract: Electron-irradiation induced changes in structural and, magnetic properties of Co{sub 57.6}Fe{sub 14.4}Si{sub 4.8}B{sub 19.2}Nb{sub 4}, Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} and, Co{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} metallic glasses were studied using magnetic hysteresis and, synchrotron X-ray diffraction measurements. Results reveal composition dependent changes of magnetic properties in electron irradiated metallic glasses. A low electron irradiation dose (15 kGy) enhances saturation magnetization (up to 62%) in Fe-based alloy (Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4}). Synchrotron XRD measurements reveal that electron irradiation transforms the amorphous matrix to a more ordered phase, accountable for changes in magnetic properties.

  17. Electronic structure and magnetism of titanium substituted Cd3P2: An ab-initio study

    Science.gov (United States)

    Jaiganesh, G.; Jaya, S. Mathi

    2018-05-01

    Using the ab-initio computations that are based on the density functional theory, we have investigated the magnetism and electronic properties of one and two Ti atom substituted Cd3P2 compound. The magnetic stability of the substituted compounds was obtained by analyzing the minimum total energies in nonmagnetic, ferromagnetic and antiferromagnetic phases. Our results indicated the formation of magnetic order in one and two Ti atom substituted Cd3P2 as well as metallic characteristics in these systems. A significant value of the magnetic moment of Ti atom is observed from our calculations. We further find that the neighboring Cd and P atoms too acquire a small magnetic moment.

  18. High-pressure electron-resonance studies of electronic, magnetic, and structural phase transitions. Progress report

    International Nuclear Information System (INIS)

    Pifer, J.H.; Croft, M.C.

    1983-01-01

    Research is described in development of a high-pressure electron-resonance probe capable of operating down to 1.5 0 K temperatures. The apparatus has been used to measure the EPR of a sample of DPPH at room temperature and zero pressure. EPR has been used to measure valence field instabilities in alloy systems. Studies have been done on metal-insulator transitions at high pressure, and are briefly described

  19. 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.

  20. 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.

  1. Electronic structure and trajectory control of Dirac fermions in graphene ribbons under the competition between electric and magnetic fields

    International Nuclear Information System (INIS)

    Yang, Mou; Cui, Yan; Wang, Rui-Qiang; Zhao, Hong-Bo

    2012-01-01

    We investigate the electronic structure of graphene ribbons under the competition between lateral electric and normal magnetic fields. The squeezing of quantum level spacings caused by either field is studied. Based on the knowledge of the dispersion under both fields, we analyze the electronic trajectories near the junctions of different electric and magnetic fields configurations. The junctions can split and join electron beams, and the conductance is quite robust against disorder near the junction interfaces. These junction devices can be used as bricks for building more complicated interference devices. -- Highlights: ► Unified physical picture of graphene ribbon under electric and magnetic fields is provided. ► Squeezing of level spacings caused by electric and magnetic fields is investigated. ► Graphene devices for electron beam split and joint are proposed.

  2. Determination of localized magnetic moments in Fe-Cr-Al alloys and the electron structure

    International Nuclear Information System (INIS)

    Blau, W.

    1977-01-01

    The localized magnetic moments of Fe and Cr are determined by combination of saturation magnetization measurements and magnetic diffuse scattering. Power series characterizing the interactions between the different kinds of atoms in the alloys are chosen to describe the concentration dependence of the magnetic moments. The different terms are discussed on the basis of band structure models valid for dilute alloys taking into account their modification by impurity interactions. (author)

  3. The Electronic Structure of Coupled Semiconductor Quantum Dots Arranged as a Graphene Hexagonal Lattice under a Magnetic Field

    International Nuclear Information System (INIS)

    Peng Juan; Li Shu-Shen

    2012-01-01

    We study the electronic spectrum of coupled quantum dots (QDs) arranged as a graphene hexagonal lattice in the presence of an external perpendicular magnetic field. In our tight-binding model, the effect of the magnetic field is included in both the Peierls phase of the Hamiltonian and the tight-binding basis Wannier function. The energy of the system is analyzed when the magnetic flux through the lattice unit cell is a rational fraction of the quantum flux. The calculated spectrum has recursive properties, similar to those of the classical Hofstadter butterfly. However, unlike the ideal Hofstadter butterfly structure, our result is asymmetric since the impacts of the specific material and the magnetic field on the wavefunctions are included, making the results more realistic. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  4. Ti2FeZ (Z=Al, Ga, Ge) alloys: Structural, electronic, and magnetic properties

    International Nuclear Information System (INIS)

    Liping, Mao; Yongfan, Shi; Yu, Han

    2014-01-01

    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 2 FeZ (Z=Al, Ga, Ge) alloys with Hg 2 CuTi-type structure. These alloys are found to be half-metallic ferrimagnets. The total magnetic moments of the Heusler alloys Ti 2 FeZ follow the µ t =Z 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 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

  5. 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.

  6. 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

  7. Structural, electronic and magnetic properties of carbon doped boron nitride nanowire: Ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Jalilian, Jaafar, E-mail: JaafarJalilian@gmail.com [Young Researchers and Elite Club, Kermanshah Br anch, Islamic Azad University, P.O. Box: 6718997551, Kermanshah (Iran, Islamic Republic of); Kanjouri, Faramarz, E-mail: kanjouri@khu.ac.ir [Physics Department, Faculty of Science, Kharazmi University, University Square, P.O. Box: 3197937551, Karaj (Iran, Islamic Republic of)

    2016-11-15

    Using spin-polarized density functional theory calculations, we demonstrated that carbon doped boron nitride nanowire (C-doped BNNW) has diverse electronic and magnetic properties depending on position of carbon atoms and their percentages. Our results show that only when one carbon atom is situated on the edge of the nanowire, C-doped BNNW is transformed into half-metal. The calculated electronic structure of the C-doped BNNW suggests that doping carbon can induce localized edge states around the Fermi level, and the interaction among localized edge states leads to semiconductor to half-metal transition. Overall, the bond reconstruction causes of appearance of different electronic behavior such as semiconducting, half-metallicity, nonmagnetic metallic, and ferromagnetic metallic characters. The formation energy of the system shows that when a C atom is doped on surface boron site, system is more stable than the other positions of carbon impurity. Our calculations show that C-doped BNNW may offer unique opportunities for developing nanoscale spintronic materials.

  8. Structural and magnetic properties of SmCo-based magnetic films grown by electron-beam evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Saravanan, P., E-mail: psdrdo@gmail.com [Defence Metallurgical Research Laboratory, Hyderabad 500058 (India); Vinod, V.T.P.; Černík, Miroslav [Institute for Nanomaterials, Advanced Technologies and Innovation, Department of Natural Sciences, Technical University of Liberec, Studentská 1402/2, Liberec 1, 461 17 (Czech Republic); Vishnuraj, R.; Arout Chelvane, J.; Kamat, S.V. [Defence Metallurgical Research Laboratory, Hyderabad 500058 (India); Hsu, Jen-Hwa, E-mail: jhhsu@phys.ntu.edu.tw [Department of Physics, National Taiwan University, Taipei 106, Taiwan (China)

    2015-07-01

    Sub-micron thick Sm–Co films (200 and 300 nm) with selective phase composition are grown on Si (100) substrates by electron-beam evaporation using Sm-lean alloy targets such as Sm{sub 4}Co{sub 96} and Sm{sub 8}Co{sub 92}. The structural and magnetic properties of Sm–Co films are characterized by x-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM) and super-conducting quantum interference device (SQUID) magnetometer. The Sm–Co films obtained with the Sm{sub 4}Co{sub 96} target exhibit Sm{sub 2}Co{sub 17} as a prominent phase; while the films produced with the Sm{sub 8}Co{sub 92} target show Sm{sub 2}Co{sub 7} as a major phase. Both the Sm–Co films reveal granular morphology; however, the estimated grain size values are slightly lower in the case of Sm{sub 2}Co{sub 7} films, irrespective of their thicknesses. Coercivity (H{sub c}) values of 1.48 and 0.9 kOe are achieved for the as-grown 200-nm thick Sm{sub 2}Co{sub 17} and Sm{sub 2}Co{sub 7}-films. Temperature-dependent magnetization studies confirm that the demagnetization behaviors of these films are consistent with respect to the identified phase composition. Upon rapid thermal annealing, maximum H{sub c} value of 8.4 kOe is achieved for the 200 nm thick Sm{sub 2}Co{sub 17}-films. As far as e-beam evaporated Sm–Co films are concerned, this H{sub c} value is one of the best values reported so far. - Highlights: • Electron-beam evaporation was exploited to grow sub-μm thick Sm–Co films. • Sm{sub 2}Co{sub 7} and Sm{sub 2}Co{sub 17} magnetic phases were crystallized using Sm-lean alloy targets. • Both 200 and 300-nm thick Sm–Co films revealed distinct granular morphology. • Sm–Co films of lower thickness exhibited high H{sub c} and low M{sub s} and vice-versa. • Coercivity value of 8.4 kOe achieved for the 200-nm thick Sm{sub 2}Co{sub 17}-films after RTA.

  9. 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.

  10. Spin-orbit excitations and electronic structure of the putative Kitaev magnet $\\alpha$-RuCl$_3$

    OpenAIRE

    Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, Kemp W.; Kee, Hae-Young; Kim, Young-June; Burch, Kenneth S.

    2015-01-01

    Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4$d$ system $\\alpha$-RuCl$_3$ has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations i...

  11. Magnetic electron scattering

    International Nuclear Information System (INIS)

    Peterson, G.A.

    1989-01-01

    We briefly review some of the motivations, early results, and techniques of magnetic elastic and inelastic electron-nucleus scattering. We then discuss recent results, especially those acquired at high momentum transfers. 50 refs., 19 figs

  12. First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF)

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [CNRS, Bordeaux Univ., Pessac (France). ICMCB; Lebanese German Univ. (LGU), Jounieh (Lebanon)

    2017-07-01

    Based on geometry optimization and magnetic structure investigations within density functional theory, a unique uranium nitride fluoride, isoelectronic with UO{sub 2}, is shown to present peculiar differentiated physical properties. These specificities versus the oxide are related to the mixed anionic substructure and the layered-like tetragonal structure characterized by covalent-like [U{sub 2}N{sub 2}]{sup 2+} motifs interlayered by ionic-like [F{sub 2}]{sup 2-} ones and illustrated herein with electron localization function projections. Particularly, the ionocovalent chemical picture shows, based on overlap population analyses, stronger U-N bonding versus U-F and d(U-N)magnetic structure as insulating antiferromagnet with ±2 μ{sub B} magnetization per magnetic sub-cell and ∝2 eV band gap.

  13. Electronic and magnetic structures of ferrimagnetic Mn{sub 2}Sb compound

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-01-15

    The Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn{sub 1} and Mn{sub 2} atoms. Magnetic moment considered to lie along (0 0 1) axes are computed. The antiferromagnetic energy of Mn{sub 2}Sb systems is obtained. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn{sub 1}−Mn{sub 2} in Mn{sub 2}Sb are given by using the mean field theory. The HTSEs of the magnetic susceptibility of with the magnetic moments in Mn{sub 2}Sb (m{sub Mn{sub 1}}and m{sub Mn{sub 2}}) through Ising model is given up to tenth order series in (x=J(Mn{sub 1}−Mn{sub 2})/k{sub B}T). The Néel temperature T{sub N}(K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations is using to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for Mn{sub 2}Sb compound.

  14. 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.

  15. Spin-dependent hot electron transport and nano-scale magnetic imaging of metal/Si structures

    International Nuclear Information System (INIS)

    Kaidatzis, A.

    2008-10-01

    In this work, we experimentally study spin-dependent hot electron transport through metallic multilayers (ML), containing single magnetic layers or 'spin-valve' (SV) tri layers. For this purpose, we have set up a ballistic electron emission microscope (BEEM), a three terminal extension of scanning tunnelling microscopy on metal/semiconductor structures. The implementation of the BEEM requirements into the sample fabrication is described in detail. Using BEEM, the hot electron transmission through the ML's was systematically measured in the energy range 1-2 eV above the Fermi level. By varying the magnetic layer thickness, the spin-dependent hot electron attenuation lengths were deduced. For the materials studied (Co and NiFe), they were compared to calculations and other determinations in the literature. For sub-monolayer thickness, a non uniform morphology was observed, with large transmission variations over sub-nano-metric distances. This effect is not yet fully understood. In the imaging mode, the magnetic configurations of SV's were studied under field, focusing on 360 degrees domain walls in Co layers. The effects of the applied field intensity and direction on the DW structure were studied. The results were compared quantitatively to micro-magnetic calculations, with an excellent agreement. From this, it can be shown that the BEEM magnetic resolution is better than 50 nm. (author)

  16. 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.

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

    KAUST Repository

    Schwingenschlö gl, Udo; Gó mez, Javier Alexandra M; Grau-Crespo, Ricardo

    2009-01-01

    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.

  18. Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models

    Energy Technology Data Exchange (ETDEWEB)

    Gendron, Frederic; Pritchard, Ben; Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY (United States); Paez-Hernandez, Dayan; Bolvin, Helene [Laboratoire de Physique et de Chimie Quantiques, Universite Toulouse 3 (France); Notter, Francois-Paul [Laboratoire de Chimie Quantique, Universite de Strasbourg (France)

    2014-06-23

    The electronic structure and magnetic properties of neptunyl(VI), NpO{sub 2}{sup 2+}, and two neptunyl complexes, [NpO{sub 2}(NO{sub 3}){sub 3}]{sup -} and [NpO{sub 2}Cl{sub 4}]{sup 2-}, were studied with a combination of theoretical methods: ab initio relativistic wavefunction methods and density functional theory (DFT), as well as crystal-field (CF) models with parameters extracted from the ab initio calculations. Natural orbitals for electron density and spin magnetization from wavefunctions including spin-orbit coupling were employed to analyze the connection between the electronic structure and magnetic properties, and to link the results from CF models to the ab initio data. Free complex ions and systems embedded in a crystal environment were studied. Of prime interest were the electron paramagnetic resonance g-factors and their relation to the complex geometry, ligand coordination, and nature of the nonbonding 5f orbitals. The g-factors were calculated for the ground and excited states. For [NpO{sub 2}Cl{sub 4}]{sup 2-}, a strong influence of the environment of the complex on its magnetic behavior was demonstrated. Kohn-Sham DFT with standard functionals can produce reasonable g-factors as long as the calculation converges to a solution resembling the electronic state of interest. However, this is not always straightforward. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

    Science.gov (United States)

    Craco, L.; Laad, M. S.; Müller-Hartmann, E.

    2003-12-01

    Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

  20. 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.

  1. Magnetic, transport and electronic structure properties of U2RuGa8

    International Nuclear Information System (INIS)

    Troc, R.; Bukowski, Z.; SuIkowski, C.; Morkowski, J.A.; Szajek, A.; CheIkowska, G.

    2005-01-01

    A single crystal of uranium ternary intermetallic of U 2 RuGa 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 max =220K showing a distinct anisotropy. For j||a there is a weak temperature dependence of the electrical resistivity with a large value of ρ 0 =117μΩcm, while for j||c the ρ(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 45μV/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

  2. The structural, electronic and magnetic properties of CoS2 under pressure

    Science.gov (United States)

    Feng, Zhong-Ying; Yang, Yan; Zhang, Jian-Min

    2018-05-01

    The structural, electronic and magnetic properties of CoS2 under pressure have been investigated by the first-principles calculations. The lattice constant and volume decrease with increasing pressure. The CoS2 is stable and behaves a brittle characteristic under the pressures of 0-5 GPa. The CoS2 presents metallic characteristic under the pressures of 1-5 GPa although it is nearly half-metal (HM) under the pressure of 0 GPa. The lowest conduction bands for spin-up and spin-down channels shift towards higher and lower energy region, respectively, with the pressure increasing from 0 to 5 GPa. In spin-up channel the conduction band minimum (CBM) is mainly contributed by Co-3d(eg) orbitals at R point but the valence band maximum (VBM) is contributed by Co-3d(t2g) orbitals near M point. While in spin-down channel the CBM is contributed by S-3p orbitals at Γ point but the VBM is contributed by Co-3d(t2g) orbitals near X point. The CoS2 is still suitable to be used in the supercapacitor under the environmental pressures of 0-5 GPa due to the high conductivity.

  3. 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.

  4. Electronic structure and magnetism in transition metals doped 8-hydroxy-quinoline aluminum.

    Science.gov (United States)

    Baik, Jeong Min; Shon, Yoon; Lee, Seung Joo; Jeong, Yoon Hee; Kang, Tae Won; Lee, Jong-Lam

    2008-10-15

    We report the room-temperature ferromagnetism in transition metals (Co, Ni)-doped 8-hydroxy-quinoline aluminum (Alq3) by thermal coevaporation of high purity metal and Alq3 powders. For 5% Co-doped Alq3, a maximum magnetization of approximately 0.33 microB/Co at 10 K was obtained and ferromagnetic behavior was observed up to 300 K. The Co atoms interact chemically with O atoms and provide electrons to Alq3, forming new states acting as electron trap sites. From this, it is suggested that ferromagnetism may be associated with the strong chemical interaction of Co atoms and Alq3 molecules.

  5. 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.

  6. Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

    International Nuclear Information System (INIS)

    Meng, Jingjing; Li, Dan; Niu, Yuan; Zhao, Hongmin; Liang, Chunjun; He, Zhiqun

    2016-01-01

    The structural, electronic, and magnetic properties of monolayer BN doped with 3D metal trioxide and tetraoxide superhalogen clusters are investigated using first-principle calculations. TMO_3_(_4_)-doped monolayer BN exhibits a low negative formation energy, whereas TM atoms embedded in monolayer BN show a high positive formation energy. TMO_3_(_4_) clusters are embedded more easily in monolayer BN than TM atoms. Compared with TMO_3-doped structures, TMO_4-doped structures have a higher structural stability because of their higher binding energies. Given their low negative formation energies, TMO_4-doped structures are more favored for specific applications than TMO_3-doped structures and TM atom-doped structures. Large magnetic moments per supercell and significant ferromagnetic couplings between a TM atom and neighboring B and N atoms on the BN layer were observed in all TMO_4-doped structures, except for TiO_4-doped structures. - Highlights: • TMO_3_(_4_) superhalogen clusters incorporated into monolayer BN were investigated. • TMO_3_(_4_) clusters are embedded more easily in monolayer BN than TM atoms. • TMO_4-doped structures are more favored for specific applications. • Large magnetic moments were observed in TMO_4-doped structures. • The band gap was sensitively dependent on the doped clusters.

  7. The inversion layer of electric fields and electron phase-space-hole structure during two-dimensional collisionless magnetic reconnection

    International Nuclear Information System (INIS)

    Chen Lijen; Lefebvre, Bertrand; Torbert, Roy B.; Daughton, William S.

    2011-01-01

    Based on two-dimensional fully kinetic simulations that resolve the electron diffusion layer in undriven collisionless magnetic reconnection with zero guide field, this paper reports the existence and evolution of an inversion layer of bipolar electric fields, its corresponding phase-space structure (an electron-hole layer), and the implication to collisionless dissipation. The inversion electric field layer is embedded in the layer of bipolar Hall electric field and extends throughout the entire length of the electron diffusion layer. The electron phase-space hole structure spontaneously arises during the explosive growth phase when there exist significant inflows into the reconnection layer, and electrons perform meandering orbits across the layer while being cyclotron-turned toward the outflow directions. The cyclotron turning of meandering electrons by the magnetic field normal to the reconnection layer is shown to be a primary factor limiting the current density in the region where the reconnection electric field is balanced by the gradient (along the current sheet normal) of the off-diagonal electron pressure-tensor.

  8. 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.

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

    International Nuclear Information System (INIS)

    López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.; Valdivia, Juan A.

    2015-01-01

    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

  10. Electron Scale Structures and Magnetic Reconnection Signatures in the Turbulent Magnetosheath

    Science.gov (United States)

    Yordanova, E.; Voros, Z.; Varsani, A.; Graham, D. B.; Norgren, C.; Khotyaintsev, Yu. V.; Vaivads, A.; Eriksson, E.; Nakamura, R.; Lindqvist, P.-A.; hide

    2016-01-01

    Collisionless space plasma turbulence can generate reconnecting thin current sheets as suggested by recent results of numerical magnetohydrodynamic simulations. The Magnetospheric Multiscale (MMS) mission provides the first serious opportunity to verify whether small ion-electron-scale reconnection, generated by turbulence, resembles the reconnection events frequently observed in the magnetotail or at the magnetopause. Here we investigate field and particle observations obtained by the MMS fleet in the turbulent terrestrial magnetosheath behind quasi-parallel bow shock geometry. We observe multiple small-scale current sheets during the event and present a detailed look of one of the detected structures. The emergence of thin current sheets can lead to electron scale structures. Within these structures, we see signatures of ion demagnetization, electron jets, electron heating, and agyrotropy suggesting that MMS spacecraft observe reconnection at these scales.

  11. Integrating magnetism into semiconductor electronics

    Energy Technology Data Exchange (ETDEWEB)

    Zakharchenya, Boris P; Korenev, Vladimir L [A.F. Ioffe Physico-Technical Institute, Russian Academy of Sciences, St. Petersburg (Russian Federation)

    2005-06-30

    The view of a ferromagnetic-semiconducting hybrid structure as a single tunable system is presented. Based on an analysis of existing experiments it is shown that, contrary to a 'common sense', a nonmagnetic semiconductor is capable of playing an important role in controlling ferromagnetism. Magnetic properties of a hybrid (the hysteresis loop and the spatial orientation of magnetization) can be tuned both optically and electrically by utilizing semiconductor-making the hybrid an electronic-write-in and electronic-read-out elementary storage unit. (methodological notes)

  12. Integrating magnetism into semiconductor electronics

    International Nuclear Information System (INIS)

    Zakharchenya, Boris P; Korenev, Vladimir L

    2005-01-01

    The view of a ferromagnetic-semiconducting hybrid structure as a single tunable system is presented. Based on an analysis of existing experiments it is shown that, contrary to a 'common sense', a nonmagnetic semiconductor is capable of playing an important role in controlling ferromagnetism. Magnetic properties of a hybrid (the hysteresis loop and the spatial orientation of magnetization) can be tuned both optically and electrically by utilizing semiconductor-making the hybrid an electronic-write-in and electronic-read-out elementary storage unit. (methodological notes)

  13. Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

    Science.gov (United States)

    Yang, Zhi; Xiong, Shi-Jie

    2008-09-28

    The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

  14. Electronic excitation-induced structural, optical, and magnetic properties of Ni-doped HoFeO3 thin films

    International Nuclear Information System (INIS)

    Habib, Zubida; Ikram, Mohd; Mir, Sajad A.; Sultan, Khalid; Abida; Majid, Kowsar; Asokan, K.

    2017-01-01

    Present study investigates the electronic excitation-induced modifications in the structural, optical, and magnetic properties of Ni-doped HoFeO 3 thin films grown by pulsed laser deposition on LaAlO 3 substrates. Electronic excitations were induced by 200 MeV Ag 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 1-x Ni x O 3 (x = 0.1 and 0.3) films compared to HoFeO 3 film. Present study shows electronic excitation induces significant changes in the physical properties of these films. (orig.)

  15. Spin-orbit excitations and electronic structure of the putative Kitaev magnet α -RuCl3

    Science.gov (United States)

    Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, K. W.; Kim, Young-June; Kee, Hae-Young; Burch, Kenneth S.

    2016-02-01

    Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4 d system α -RuCl3 has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations involving localized total angular momentum states of the Ru ion, implying that strong spin-orbit coupling and electron-electron interactions coexist in this material. Analysis of these features allows us to estimate the spin-orbit coupling strength, as well as other parameters describing the local electronic structure, revealing a well-defined hierarchy of energy scales within the Ru d states. By comparing our experimental results with density functional theory calculations, we also clarify the overall features of the optical response. Our results demonstrate that α -RuCl3 is an ideal material system to study spin-orbit coupled magnetism on the honeycomb lattice.

  16. Study of structural, electronic and magnetic properties of CoFeIn and Co2FeIn Heusler alloys

    International Nuclear Information System (INIS)

    El Amine Monir, M.; Khenata, R.; Baltache, H.; Murtaza, G.; Abu-Jafar, M.S.; Bouhemadou, A.; Bin Omran, S.

    2015-01-01

    The structural, electronic and magnetic properties of half-Heusler CoFeIn and full-Heusler Co 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 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 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 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)

  17. Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

    Science.gov (United States)

    Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

    2018-03-01

    First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

  18. 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.

  19. Magnetic multilayer structure

    Science.gov (United States)

    Herget, Philipp; O'Sullivan, Eugene J.; Romankiw, Lubomyr T.; Wang, Naigang; Webb, Bucknell C.

    2016-07-05

    A mechanism is provided for an integrated laminated magnetic device. A substrate and a multilayer stack structure form the device. The multilayer stack structure includes alternating magnetic layers and diode structures formed on the substrate. Each magnetic layer in the multilayer stack structure is separated from another magnetic layer in the multilayer stack structure by a diode structure.

  20. 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.

  1. Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer

    Science.gov (United States)

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

    2018-04-01

    We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr) and one Zr atom + one S atom vacancy (V1Zr+1S) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor.

  2. Electronic structure, magnetic and transport properties of the Heusler shape memory alloy Mn{sub 2}NiGa

    Energy Technology Data Exchange (ETDEWEB)

    Blum, C.G.F. [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz (Germany); Institute of Solid State Research, IFW Dresden, D-01171 Dresden (Germany); Ouardi, S.; Fecher, G.H.; Balke, B.; Felser, C. [Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, Mainz (Germany); Wurmehl, S.; Buechner, B. [Institute of Solid State Research, IFW Dresden, D-01171 Dresden (Germany); Ueda, S.; Kobayashi, K. [NIMS Beamline Station, National Institute for Materials Science, Hyogo 679-5148, Japan. (Germany)

    2011-07-01

    Magnetic shape memory based on Heusler compounds have received increasing interest, due their potential use for actuator and sensor applications. The single crystals Mn{sub 2}NiGa were grown by the optical floating zone method using a image furnace with vertical setup under a purified argon atmosphere. The both cubic (austenite) and tetragonal (martensite) phases of the sample were determined using temperature dependence powder x-ray diffraction XRD. The effect of martensitic transitions on the magnetic and transport properties of the compound was investigated by measuring the saturation magnetization, electrical resistivity {rho}(T), the Seebeck coefficient S(T) and magnetoresistance R{sub M}. All measurements detect clear signatures of the martensitic transition around room temperature with a thermal hysteresis up to 30 K. The electronic structures of the martensitic as well the austenitic phase were investigated using bulk-sensitive hard X-ray photoelectron spectroscopy (HAXPES).

  3. 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.

  4. Structural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in armchair LiF nanotubes

    Directory of Open Access Journals (Sweden)

    Nia B. Arghavani

    2017-07-01

    Full Text Available Structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni atomic chains wrapped in single walled LiF armchair nanotubes have been investigated by the first-principles calculations in the framework of the density functional theory. The generalized gradient approximation (GGA with Hubbard repulsion potential and without Hubbard repulsion was employed to describe the exchange-correlation potential. It is found that all these TM chains @LiFNTs systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @LiFNTs(n,n systems come mostly from the TM atom chains. All these nanocomposites are ferromagnetic (FM and spin splitting between spin up and down is observed. The high magnetic moment and spin polarization of the TM chains @LiFNT(n,n systems show that they can be used as magnetic nanostructures possessing potential current and future applications in permanent magnetism, magnetic recording, and spintronics.

  5. Electronic structure and magnetic properties of GdM2 compounds

    International Nuclear Information System (INIS)

    Kantorovich, S.S.

    2003-01-01

    The formation of chain-like aggregates is studied theoretically on the basis of the model bidisperse ferrofluid, consisting of two fractions of small and large particles. Various topological structures of chains, containing particles of both fractions, are considered. The equilibrium chain distribution is obtained with the help of density functional approach. This model results are evidence of the fact that in spite of the small particle magnetic moment value being low, the presence of the latter fraction exerts a considerable influence on the ferrofluid microstructure. The chain aggregate structure appearance probabilities are calculated and the phase diagram allowing one to find the most probable chain structure in real ferrofluid, knowing only the continuous particle size distribution, is built

  6. DFT modeling of the electronic and magnetic structures and chemical bonding properties of intermetallic hydrides

    International Nuclear Information System (INIS)

    Al Alam, A.F.

    2009-06-01

    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 2 ) and Haucke (e.g. LaNi 5 ) phases on one hand, and ternary cerium based (e.g. CeRhSn) and uranium based (e.g. U 2 Ni 2 Sn) alloys on the other hand. (author)

  7. Structures, electronic properties and magnetisms of FeBN (N ≤ 15) clusters: density functional theory investigations

    International Nuclear Information System (INIS)

    Liu Huoyan; Lel Xueling; Chen Hang; Liu Zhifeng; Liu Liren; Zhu Hengjiang

    2011-01-01

    The equilibrium structures, electronic properties and magnetisms of FeB N (N ≤ 15) clusters have been investigated by generalized gradient approximation (GGA) of density functional theory at different spin multiplicities. The average atomic binding energies, second-order energy differences and gaps of ground-state structures are calculated and discussed. The results show that FeB 3 , FeB 8 , FeB 12 and FeB 14 possess relatively higher stabilities. Moreover, there is a distinct hybridization between the d orbital of Fe and the p orbital of B for the ground-state cluster. The total magnetic moment for groundstate cluster is mainly provided by 3 d orbital of Fe atom, and exhibits the odd-even oscillation tendency with the increasing of cluster size. (authors)

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

    International Nuclear Information System (INIS)

    El Amiri, A.; Moubah, R.; Lmai, F.; Abid, M.; Hassanain, N.; Hlil, E.K.; Lassri, H.

    2016-01-01

    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. 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.

  10. 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.

  11. Comprehensive studies of structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders

    International Nuclear Information System (INIS)

    Radisavljević, Ivana; Novaković, Nikola; Matović, Branko; Paunović, Novica; Medić, Mirjana; Bundaleski, Nenad; Andrić, Velibor; Teodoro, Orlando M.N.D.

    2016-01-01

    Highlights: • Zn 0.95 Co 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 0.95 Co 0.05 O nanopowders. The substitutional Co 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.

  12. 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.

  13. Correlation effects in magnetic materials: An ab initio investigation on electronic structure and spectroscopy

    International Nuclear Information System (INIS)

    Minár, J.; Braun, J.; Ebert, H.

    2013-01-01

    Highlights: ► We compare spin-resolved ARPES data of ferromagnetic 3d transition metals to many-body LSDA + DMFT based spectroscopic calculations. ► We document LSDA + DMFT provides a detailed and reliable interpretation of the data. ► We demonstrate that local correlations are dominant in Ni, whereas non-local correlations are important in Fe and Co. ► We reproduce the 6 eV satellite structure in ferromagnetic Ni LDSDA + DMFT in combination with the one-step model of photoemission provides a more or less complete description of the electronic structure of Fe, Co and Ni. -- Abstract: Various technical developments enlarged the potential of angle-resolved photoemission spectroscopy (ARPES) tremendously during the last two decades. In particular improved momentum and energy resolution in combination with spin-resolution as well as the use of photon energies from few eV up to several keV makes ARPES a rather unique tool to investigate the electronic properties of solids and surfaces. Obviously, this rises the need for a corresponding theoretical formalism that allows to accompany experimental ARPES studies in an adequate way. As will be demonstrated by several examples this goal could be achieved by various recent developments on the basis of density functional theory (DFT) in combination with dynamical mean field theory (DMFT) and with the one-step model of photoemission (1SM). A concrete realization of electronic structure calculations in the framework of multiple scattering theory further more provides direct access to the spectral function of the initial states via the one-electron Green function. Based on this bare spectral function matrix-element and final-state effects as well as surface related features may be calculated in addition using the one-step formalism that offers the possibility to analyse corresponding angle-resolved photoemission experiments in a quantitative sense. The impact of chemical disorder can be handled by means of the coherent

  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. Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties

    International Nuclear Information System (INIS)

    Lin, Qisheng; Taufour, Valentin; Zhang, Yuemei; Wood, Max; Drtina, Thomas; Bud’ko, Sergey L.; Canfield, Paul C.; Miller, Gordon J.

    2015-01-01

    Single crystals of Nd 4 FeOS 6 were grown from an Fe–S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd 4 MnOSe 6 -type structure (P6 3 mc, a=9.2693(1) Å, c=6.6650(1)Å, V=495.94(1) Å 3 , Z=2), featuring parallel chains of face-sharing [FeS 6×1/2 ] 4− trigonal antiprisms and interlinked [Nd 4 OS 3 ] 4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd 4 clusters in the [Nd 4 OS 3 ] 4 + chains. Structural differences among Nd 4 MnOSe 6 -type Nd 4 FeOS 6 and the related La 3 CuSiS 7 − and Pr 8 CoGa 3 -type structures have been described. Magnetic susceptibility measurements on Nd 4 FeOS 6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions. - Graphical abstract: Trapping of oxygen in Nd 4 tetrahedral clusters results in the formation of the Nd 4 MnOSe 6 -type Nd 4 FeOS 6 , in contrast to the La 3 CuSiS 7 -type oxygen-free Nd 4 FeS 7 and related Pr 8 CoGa 3 -type structures. Complex magnetic frustration inhibits magnetic ordering at low temperature. - Highlights: • Single crystals of Nd 4 FeOS 6 were grown using self-flux method. • Oxygen was found trapped by Nd 4 tetrahedral clusters. • Comparison with two closely related structural types were discussed. • Magnetic measurements revealed antiferromagnetic (AFM) interaction. • VASP calculations confirmed strong magnetic frustration in AFM model

  16. Electronic structure, magnetic, mechanical and thermo-physical behavior of double perovskite Ba2MgOsO6

    Science.gov (United States)

    Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

    2018-02-01

    The electronic structure, the magnetic, elasto-mechanical and thermodynamic belongings of cubic double oxide perovskites Ba2MgOsO6 have been successfully investigated within the full potential linearized augmented plane wave method (FP-LAPW), based upon the density functional theory (DFT). The structural examination reveals ferromagnetic stability and the spin polarized electronic band structure and density of states display half-metallic nature of the compound. The calculated magnetic moment was found to have an integer value of 2μ_B. From the knowledge of obtained elastic constants mechanical properties like Young's modulus ( E), shear modulus ( G), Poisson ratio (ν) and the anisotropic factor have been predicted. The calculated B/ G and Cauchy pressure ( C_{12}-C_{44}) both portray the ductile nature of the compound. For a complete understanding of the thermo-physical behavior of vital parameters like heat capacity, thermal expansion, Grüneisen parameter and Debye temperature were predicted using quasi harmonic Debye approximation.

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

    KAUST Repository

    Zhang, Xuejing; Mi, Wenbo; Guo, Zaibing; Cheng, Yingchun; Chen, Guifeng; Bai, Haili

    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.

  18. Aromaticity and stability going in opposite directions: An energetic, structural, magnetic and electronic study of aminopyrimidines

    International Nuclear Information System (INIS)

    Ribeiro da Silva, Manuel A.V.; Galvão, Tiago L.P.; Rocha, Inês M.; Santos, Ana Filipa L.O.M.

    2012-01-01

    Highlights: ► Δ f H m o (cr) of 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were obtained by combustion calorimetry. ► Sublimation thermodynamics of the compounds was studied by Knudsen effusion technique. ► Ab initio computational calculations were performed for mono-, di- and triaminopyrimidine isomers. ► Molecular energetics were correlated with several criteria of aromaticity. ► The influence of intramolecular hydrogen bonds was explored. - Abstract: The relation between molecular energetics and aromaticity was investigated for the interaction between the amino functional group and the nitrogen atoms of the pyridine and pyrimidine rings, using experimental thermodynamic techniques and computational geometries, enthalpies, chemical shifts, atomic charges and the Quantum Theory of Atoms in Molecules. 2,4-diaminopyrimidine and 2,4,6-triaminopyrimidine were studied by static bomb combustion calorimetry and Knudsen effusion technique. The derived gaseous-phase enthalpies of formation together with the enthalpies of formation of the three isomers of aminopyridine reported in the literature, were compared with the calculated computationally ones and extended to other diamino- and triaminopyrimidine isomers using the MP2/6-311++G(d,p) level of theory. The results were analyzed in terms of enthalpy of interaction between substituents and, due to the absence of meaningful stereochemical hindrance, strong inductive effects, or intramolecular hydrogen bonds according to QTAIM results, the resonance electron delocalization plays an almost exclusive role in the very exothermic enthalpies obtained. Therefore, this enthalpy of interaction was used as an experimental energetic measure of resonance effects and analyzed in terms of aromaticity. It was found that more conjugation between substituents means less aromaticity according to the magnetic (NICS) and electronic (Shannon) criteria, but more aromaticity according to the geometric (HOMA) criterion.

  19. Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study

    Energy Technology Data Exchange (ETDEWEB)

    Ritter, C [Institut Lauer-Langevin, Grenoble (France); Dhar, S K [TIFR, Mumbai (India); Kulkarni, R [TIFR, Mumbai (India); Provino, A [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Paudyal, Durga [Ames Lab., Ames, IA (United States); Manfrinetti, Pietro [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Gschneidner, Karl A [Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

    2014-08-14

    The synthesis of the new equiatomic RScSb ( R = La-Nd, Sm, Gd-Tm, Lu, Y) compounds has been recently reported. These rare earth compounds crystallize in two different crystal structures, adopting the CeScSi-type ( I 4/ mmm) for the lighter R (La-Nd, Sm) and the CeFeSi-type (P4 /nmm) structure for the heavier R ( R = Gd-Tm, Lu, Y). Here we report the results of neutron diffraction, magnetization and heat capacity measurements on some of these compounds ( R = Ce, Pr, Nd, Gd and Tb). Band structure calculations have also been performed on CeScSb and GdScGe (CeScSi-type), and on GdScSb and TbScSb (CeFeSi-type) to compare and understand the exchange interactions in CeScSi and CeFeSi structure types. The neutron diffraction investigation shows that all five compounds order magnetically, with the highest transition temperature of 66 K in TbScSb and the lowest of about 9 K in CeScSb. The magnetic ground state is simple ferromagnetic (τ = [0 0 0]) in CeScSb, as well in NdScSb for 32 >T > 22 K. Below 22 K a second magnetic transition, with propagation vector τ = [¼ ¼ 0], appears in NdScSb. PrScSb has a magnetic structure within, determined by mostly ferromagnetic interactions and antiferromagnetic alignment of the Pr-sites connected through the I-centering ( τ = [1 0 0]). A cycloidal spiral structure with a temperature dependent propagation vector τ = [δ δ ½] is found in TbScSb. The results of magnetization and heat capacity lend support to the main conclusions derived from neutron diffraction. As inferred from a sharp peak in magnetization, GdScSb orders antiferromagnetically at 56 K. First principles calculations show lateral shift of spin split bands towards lower energy from the Fermi level as the CeScSi-type structure changes to the CeFeSi-type structure. This rigid shift may force the system to transform from exchange split ferromagnetic state to the antiferromagnetic state in RScSb compounds (as seen for example in GdScSb and TbScSb) and is proposed to

  20. Electronic structure of chromium-doped lead telluride-based diluted magnetic semiconductors

    International Nuclear Information System (INIS)

    Skipetrov, E.P.; Pichugin, N.A.; Slyn'ko, E.I.; Slyn'ko, V.E.

    2011-01-01

    The crystal structure, composition, galvanomagnetic and oscillatory properties of the Pb 1-x-y Sn x Cr y Te (x = 0, 0.05-0.30, y ≤ 0.01) alloys have been investigated with varying matrix composition and chromium impurity concentration. It is shown that the chromium impurity atoms dissolve in the crystal lattice at least up to 1 mol.%. The following increase of the chromium concentration leads to the appearance of microscopic regions enriched with chromium and inclusions of Cr-Te compounds. A decrease of the hole concentration, a p-n-conversion of the conductivity type and a pinning of the Fermi level by the chromium resonant level are observed with increasing chromium content. Initial rates of changes in the free carrier concentration on doping are determined. The dependences of electron concentration and Fermi level on tin content are calculated by the two-band Kane dispersion relation. A diagram of electronic structure rearrangement for the chromium-doped alloys with varying the matrix composition is proposed.

  1. Investigation on structure, electronic and magnetic properties of Cr doped (ZnO)12 clusters: First-principles calculations

    Science.gov (United States)

    Liu, Huan; Zhang, Jian-Min

    2018-05-01

    The structural, electronic, and magnetic properties of (ZnO)12 clusters doped with Cr atoms have been investigated by using spin-polarized first-principles calculations. The exohedral a3 isomer is favorable than endohedral a2 isomer. The isomer a1 and a5 respectively have the narrowest and biggest gap between highest unoccupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of 0.473 and 1.291 eV among these five monodoped isomers. The magnetic moment may be related to the local environment around the Cr atom that the a2 isomer whose total magnetic moment is 6 μB while the other monodoped isomers which all isomers have nearly total magnetic moments 4 μB . For Cr-doped (ZnO)12 on a1 or a3 isomer, the DOS of spin-up channel cross the Fermi level EF showing a finite magnitude near the Fermi level which might be useful for half metallic character. For the bidoped cases, the exohedral isomers are found to be most favorable. Including all bipoed isomers of substitutional, exohedral and endohedral bidoped clusters, the total magnetic moment of the ferromagnetic (antiferromagnetic) state is 8 (0) μB and the HOMO-LUMO gap of antiferromagnetic state is slightly larger than that of ferromagnetic state. The magnetic coupling between the Cr atoms in bidoped configurations is mainly governed by the competition between direct Cr and Cr atoms antiferromagnetic interaction and the ferromagnetic interaction between two Cr atoms via O atom due to strong p-d hybridization. Most importantly, we show that the exohedral bidoped (ZnO)12 clusters favor the ferromagnetic state, which may have the future applications in spin-dependent magneto-optical and magneto-electrical 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 stability and the electronic and magnetic properties of ferrimagnetic Mn_4N(0 0 1) surfaces

    International Nuclear Information System (INIS)

    Guerrero-Sánchez, J.; Takeuchi, Noboru

    2017-01-01

    Highlights: • Surface formation energy calculations demonstrate a N-dependent stability. • The magnetic alignment of these surfaces remains bulk-like, in a ferrimagnetic fashion. • A ferrimagnetic behavior in both structures is confirmed by density of states calculations. - Abstract: We have carried out spin-polarized first principles calculations to describe the surface stability and the electronic and magnetic properties of Mn_4N(0 0 1) surfaces. Results show two different surface terminations with different N content. The surface formation energies indicate that for manganese rich conditions the most stable structure is a MnN terminated surface. Whereas, from intermediate to nitrogen rich conditions, a MnN terminated surface with excess of nitrogen atoms is the most favorable. The stability of these surfaces can be traced to the formation of Mn–N bonds at the surface. The stable surfaces are Ferrimagnetic along the direction perpendicular to the surface, retaining a bulk-like behavior. However, there is a decrease in the Mn magnetic moments due to the presence of the surface. Density of states shows an asymmetric behavior, inherent of a Ferrimagnetic state. Finally, the surfaces are metallic with the main contributions around the Fermi level coming from the Mn-d orbitals. The knowledge about the atomic arrangements of the Mn_4N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  4. Structural stability and the electronic and magnetic properties of ferrimagnetic Mn{sub 4}N(0 0 1) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero-Sánchez, J., E-mail: guerrero@cnyn.unam.mx; Takeuchi, Noboru

    2017-06-15

    Highlights: • Surface formation energy calculations demonstrate a N-dependent stability. • The magnetic alignment of these surfaces remains bulk-like, in a ferrimagnetic fashion. • A ferrimagnetic behavior in both structures is confirmed by density of states calculations. - Abstract: We have carried out spin-polarized first principles calculations to describe the surface stability and the electronic and magnetic properties of Mn{sub 4}N(0 0 1) surfaces. Results show two different surface terminations with different N content. The surface formation energies indicate that for manganese rich conditions the most stable structure is a MnN terminated surface. Whereas, from intermediate to nitrogen rich conditions, a MnN terminated surface with excess of nitrogen atoms is the most favorable. The stability of these surfaces can be traced to the formation of Mn–N bonds at the surface. The stable surfaces are Ferrimagnetic along the direction perpendicular to the surface, retaining a bulk-like behavior. However, there is a decrease in the Mn magnetic moments due to the presence of the surface. Density of states shows an asymmetric behavior, inherent of a Ferrimagnetic state. Finally, the surfaces are metallic with the main contributions around the Fermi level coming from the Mn-d orbitals. The knowledge about the atomic arrangements of the Mn{sub 4}N surfaces may serve to explain and understand the formation of more complex and technologically applicable ferromagnetic/ferrimagnetic and antiferromagnetic/ferrimagnetic heterostructures.

  5. 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

  6. Local environment effects in the magnetic properties and electronic structure of disordered FePt

    Czech Academy of Sciences Publication Activity Database

    Khan, S.A.; Minár, J.; Ebert, H.; Blaha, P.; Šipr, Ondřej

    2017-01-01

    Roč. 95, č. 1 (2017), s. 1-9, č. článku 014408. ISSN 2469-9950 Institutional support: RVO:68378271 Keywords : alloys * magnetism * CPA * Madelung Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.836, year: 2016

  7. 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...

  8. 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...

  9. The magnetic domain structures of Fe thin films on rectangular land-and-groove substrates studied by spin-polarized secondary electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ueda, S. [Photodynamics Research Center, RIKEN, Aoba-ku, Sendai 980-0845 (Japan)]. E-mail: uedas@postman.riken.go.jp; Iwasaki, Y. [Photodynamics Research Center, RIKEN, Aoba-ku, Sendai 980-0845 (Japan); Micro Systems Network Company, Sony Corporation, Tagajo, Miyagi 985-0842 (Japan); Ushioda, S. [Photodynamics Research Center, RIKEN, Aoba-ku, Sendai 980-0845 (Japan); Research Institute of Electrical Communication, Tohoku University, Aoba-ku, Sendai 980-8577 (Japan)

    2004-10-01

    The magnetic domain structures of Fe thin films on rectangular land-and-groove structures have been studied by spin-polarized secondary electron microscopy (SP-SEM) under an applied dc field. The coercive force on the land area was found to be higher than that on the groove area in the magnetization reversal due to the difference in surface roughness between land and groove areas. The magnetic domain structure and domain wall pinning behavior during the reversal process depended on the direction of the magnetic field relative to the rectangles. These results show that the anisotropy induced by film geometry also contributes to the magnetization reversal process of thin magnetic films on land{sub a}nd{sub g}roove substrates.

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

    International Nuclear Information System (INIS)

    Jin, Y.; O'Connell, A.; Kharel, P.; Lukashev, P.; Staten, B.; Tutic, I.; Valloppilly, S.; Herran, J.; Mitrakumar, M.; Bhusal, B.; Huh, Y.; Yang, K.; Skomski, R.; Sellmyer, D. J.

    2016-01-01

    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 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 C ) significantly above room temperature. The measured T 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 B /f.u. and 2.78 μ B /f.u., respectively, which are close to the theoretically predicted value of 3 μ 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.

  11. First-principles investigation of Cr-doped Fe2B: Structural, mechanical, electronic and magnetic properties

    Science.gov (United States)

    Wei, Xiang; Chen, Zhiguo; Zhong, Jue; Wang, Li; Wang, Yipeng; Shu, Zhongliang

    2018-06-01

    The structural, mechanical, electronic and magnetic properties of Fe8-xCrxB4 (x = 0, 0.25, 0.5, 1, 2, 3, 4, 5, 6, 7 and 8) have been investigated by first-principles calculation. It was found that the calculated structural parameters are well consistent with available experimental data. Moreover, all studied compounds are thermodynamically stable phases. On the whole, the moduli of the compounds firstly increase and then decrease with the increase of Cr concentration, whereas the variation of hardness exhibits more fluctuations. All Cr-doped Fe2B have better ductility than Fe2B except Fe2Cr6B4 and Fe5Cr3B4. Interestingly, Fe4Cr4B4 is of not only the slightly larger hardness, but also much better ductility than Fe2B. As the Cr concentration is lower than 20 wt%, the hardness of Cr-doped Fe2B slightly decreases with increasing Cr, whereas the sharply increased hardness of (Fe, Cr)2B in Fe-B alloys or boriding layer should be attributed to the multiple alloying effects resulting from Cr and the other alloying elements. The electronic structures revealed that the Fe-B and/or Cr-B bonds are mainly responsible for their mechanical properties, and the M-N (M = Fe or Cr, N = Fe or Cr) bonds in 〈2 2 0〉 and 〈1 1 3〉 orientations show covalent character. Additionally, the magnetic moments (Ms) of the compounds do not monotonically decrease with increasing Cr.

  12. Electron holography of Fe-based nanocrystalline magnetic materials (invited)

    International Nuclear Information System (INIS)

    Shindo, Daisuke; Park, Young-Gil; Gao, Youhui; Park, Hyun Soon

    2004-01-01

    Magnetic domain structures of nanocrystalline magnetic materials were extensively investigated by electron holography with a change in temperature or magnetic field applied. In both soft and hard magnetic materials, the distribution of lines of magnetic flux clarified in situ by electron holography was found to correspond well to their magnetic properties. An attempt to produce a strong magnetic field using a sharp needle made of a permanent magnet, whose movement is controlled by piezo drives has been presented. This article demonstrates that the attempt is promising to investigate the magnetization process of hard magnetic materials by electron holography

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

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-01-01

    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

  14. High pressure studies of magnetic, electronic, and local structure properties in the rare-earth orthoferrites RFeO3 (R = Nd, Lu)

    International Nuclear Information System (INIS)

    Gavriliuk, A.G.; Stepanov, G.N.; Lyubutin, I.S.; Stepin, A.S.; Trojan, I.A.; Sidorov, V.A.

    2000-01-01

    The high pressure modification of the electronic structure, magnetic properties, and local crystal structure have been studied in the rare-earth RFeO 3 (R=Nd, Lu) orthoferrites in both pure single crystals and polycrystalline samples doped with Sn. The pressure dependences of the unit cell parameters, Neel temperatures, supertransferred hyperfine magnetic fields at tin nuclei H Sn , and the optical absorption edge have been obtained. The relations of the obtained values with the geometry of exchange interactions were analyzed

  15. Structural, magnetic and electronic properties of FenPt13−n clusters with n=0–13: A first-principle study

    International Nuclear Information System (INIS)

    Du, Xiaoli; Liu, Chuan; Zhang, Shengli; Wang, Peng; Huang, Shiping; Tian, Huiping

    2014-01-01

    The structural, magnetic and electronic properties of Fe n Pt 13−n (n=0–13) nanoclusters are investigated using a density functional theory. It is found that the original icosahedra structure of Fe n Pt 13−n nanoclusters with n=3–8 deforms completely and exhibits the maximum Fe–Pt bonds. Furthermore, all the energetically preferable Fe n Pt 13−n (n=0–13) nanoclusters are found to be ferromagnetic coupling, and the magnetic moments of both Fe and Pt are enhanced. The large exchange splitting between the majority and the minority spin states indicates high magnetic moments based on the analysis of electronic density of states. In addition, electrons transfer from Fe to Pt atoms enhances the local atomic magnetic moments of Fe and Pt in Fe n Pt 13−n nanoclusters. - Highlights: • Magnetic properties of Fe n Pt 13−n are investigated using the density functional theory. • Structure of Fe n Pt 13−n nanoclusters with n=3–8 deforms completely. • Electron transfer from Fe to Pt atoms enhances local atomic magnetic moments. • The large exchange splitting in the spin states indicates high magnetic moments

  16. 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

  17. Electronic-structure origin of the glass-forming ability and magnetic properties in Fe–RE–B–Nb bulk metallic glasses

    International Nuclear Information System (INIS)

    Li, J.W.; Estévez, D.; Jiang, K.M.; Yang, W.M.; Man, Q.K.; Chang, C.T.; Wang, X.M.

    2014-01-01

    Highlights: • Relation between GFA and electronic structure of RE doped BMGs is investigated. • Tm enhances RE–B bonds and decreases the density of states near the Fermi level. • Magnetic properties of the alloys are related to the electronic structure of RE. - Abstract: (Fe 0.71 RE 0.05 B 0.24 ) 96 Nb 4 (RE = Gd, Tb, Ho, Er, Tm) bulk metallic glasses (BMGs) were found exhibiting excellent glass-forming ability (GFA) with critical diameters ranging from 3.5 to 6.5 mm, and high compressive fracture strength larger than 4300 MPa. Moreover, they displayed good soft-magnetic properties with saturation magnetic flux density of 0.71–0.87 T, coercive force of 1.23–39.76 A/m and effective permeability of 1500–12,740 at 1 kHz. X-ray photoelectron spectroscopy was performed to clarify the origin of the excellent GFA from the viewpoint of electronic structure. It was found that the Tm doped alloy displayed unique electronic structure including the deepest core-level binding energy, the most numerous RE–B bonds and the minimum density of states near the Fermi level, making this alloy the best glass former. The various trends noticed in the magnetic properties were ascribed mainly to the differences in the magnetic anisotropy and magnetic moment of RE elements

  18. 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.

  19. Structural, electronic and magnetic properties of partially inverse spinel CoFe2O4: a first-principles study

    International Nuclear Information System (INIS)

    Hou, Y H; Liu, Z W; Yu, H Y; Zhong, X C; Qiu, W Q; Zeng, D C; Wen, L S; Zhao, Y J

    2010-01-01

    Partially inverse spinel CoFe 2 O 4 , which may be prepared through various heat treatments, differs remarkably from the ideal inverse spinel in many properties. The structure of partially inverse spinel CoFe 2 O 4 as well as its electronic and magnetic properties through a systemic theoretical calculation of (Co 1-x Fe x ) Tet (Co x Fe 2-x ) Oct O 4 (x = 0, 0.25, 0.5, 0.75 and 1.0) have been investigated by the generalized gradient approximation (GGA) + U approach. It is found that the Co and Fe ions prefer their high spin configurations with higher spin moments at octahedral sites in all the studied cases, in line with experimental observations. The Co ions at the octahedral sites favour being far away from each other in the partial inverse spinels, which also show half metallicity at certain inversion degrees.

  20. 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.

  1. Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene

    Czech Academy of Sciences Publication Activity Database

    Kozub, Agnieszka L.; Shick, Alexander; Máca, František; Kolorenč, Jindřich; Lichtenstein, A.I.

    2016-01-01

    Roč. 94, č. 12 (2016), 1-7, č. článku 125113. ISSN 2469-9950 R&D Projects: GA ČR GA15-07172S Institutional support: RVO:68378271 Keywords : graphen * rare-earth adatoms * density functional theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.836, year: 2016

  2. 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.

  3. Magnetic interactions and electronic structure of \\rm{Pt_{2}Mn_{1−x ...

    Indian Academy of Sciences (India)

    2017-06-19

    Jun 19, 2017 ... First-principles density functional theory-based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as ... Homi Bhaba National Institute, Training School Complex, Anushakti ...

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

    International Nuclear Information System (INIS)

    Raisch, Christoph Werner

    2013-01-01

    manganese atoms and their surrounding oxygen octahedra while the rather passive lanthanum (or strontium in STO) mainly donates it's three electrons to MnO 6 (or TiO 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 3 for example, charge neutral [Sr 2+ O 2- ] and [Ti 4+ O 2 2- ] layers follow upon each other when viewed along the [001] direction. In this picture LaMnO 3 consists of an array of positively charged [La 3+ O 2- ] and negatively charged [Mn 3+ O 2 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 3 and SrTiO 3 it is important to know which layers meet there, since the SrO-AlO 2 interface is insulating while the TiO 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 LCeMO in chapter 6. With this knowledge in mind, the electronic and crystalline structures of

  5. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

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

    Czech Academy of Sciences Publication Activity Database

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

    2013-01-01

    Roč. 88, č. 17 (2013), Art. no. 174103 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311; GA ČR GD106/09/H035; GA AV ČR IAA100100920 Institutional support: RVO:68081723 Keywords : nitrides * ab initio * thermodynamics * elasticity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  7. 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

  8. Internal structure of magnetic endosomes

    Science.gov (United States)

    Rivière, C.; Wilhelm, C.; Cousin, F.; Dupuis, V.; Gazeau, F.; Perzynski, R.

    2007-01-01

    The internal structure of biological vesicles filled with magnetic nanoparticles is investigated using the following complementary analyses: electronic transmission microscopy, dynamic probing by magneto-optical birefringence and structural probing by Small Angle Neutron Scattering (SANS). These magnetic vesicles are magnetic endosomes obtained via a non-specific interaction between cells and anionic magnetic iron oxide nanoparticles. Thanks to a magnetic purification process, they are probed at two different stages of their formation within HeLa cells: (i) adsorption of nanoparticles onto the cellular membrane and (ii) their subsequent internalisation within endosomes. Differences in the microenvironment of the magnetic nanoparticles at those two different stages are highlighted here. The dynamics of magnetic nanoparticles adsorbed onto cellular membranes and confined within endosomes is respectively 3 and 5 orders of magnitude slower than for isolated magnetic nanoparticles in aqueous media. Interestingly, SANS experiments show that magnetic endosomes have an internal structure close to decorated vesicles, with magnetic nanoparticles locally decorating the endosome membrane, inside their inner-sphere. These results, important for future biomedical applications, suggest that multiple fusions of decorated vesicles are the biological processes underlying the endocytosis of that kind of nanometric materials.

  9. DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

    Science.gov (United States)

    Pramchu, Sittichain; Jaroenjittichai, Atchara Punya; Laosiritaworn, Yongyut

    2018-03-01

    In this work, density functional theory (DFT) was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001)/Ag(001), that is, interface between Fe and Ag layers (Fe/Ag) and between Pt and Ag layers (Pt/Ag), were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of "interfacial" Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS) analysis suggests that interaction between Fe (Pt) and Ag near Fe/Ag (Pt/Ag) interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR) ratio of potential GMR-based spintronic devices.

  10. DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

    Directory of Open Access Journals (Sweden)

    Sittichain Pramchu

    2018-03-01

    Full Text Available In this work, density functional theory (DFT was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001/Ag(001, that is, interface between Fe and Ag layers (Fe/Ag and between Pt and Ag layers (Pt/Ag, were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of “interfacial” Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS analysis suggests that interaction between Fe (Pt and Ag near Fe/Ag (Pt/Ag interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR ratio of potential GMR-based spintronic devices.

  11. Magnetization effects in electron cooling

    International Nuclear Information System (INIS)

    Derbenev, Ya.S.; Skrinskii, A.N.

    A study is made of cooling in an electron beam which is accompanied by a strong magnetic field and a longitudinal temperature low compared to the transverse temperature. It is shown that the combination of two factors--magnetization and low longitudinal temperature of electrons--can sharply increase the cooling rate of a heavy-particle beam when the velocity spread is smaller than the transverse spread of electron velocities and reduce its temperature to the longitudinal temperature of the electrons, which is lower than that of the cathode by several orders of magnitude

  12. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

    2014-04-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m{sub Gd}) is given up to sixth order series versus of (J{sub 11}(Gd–Gd)/k{sub B}T). The Néel temperature T{sub N} is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method.

  13. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.

    2014-01-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m Gd ) is given up to sixth order series versus of (J 11 (Gd–Gd)/k B T). The Néel temperature T N is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method

  14. 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.

  15. 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.

  16. Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys

    Science.gov (United States)

    Paudel, Ramesh; Zhu, Jingchuan

    2018-05-01

    In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.

  17. First-principles study of stability, electronic structure and magnetic properties of Be{sub 2}C nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jianmin; Xu, Chunyan; Zheng, Huiling; Du, Xiaobo; Yan, Yu, E-mail: yanyu@jlu.edu.cn

    2017-02-01

    Highlights: • H passivation at the edge greatly enhances the stability of Be{sub 2}C nanoribbons. • Stable bare Be{sub 2}C nanoribbons are all nonmagnetic semiconductors. • H passivated b-Be{sub 2}C-NR with C site terminated edge is half-metallic. • Ground state of H passivated b-Be{sub 2}C-NR with C site terminated edge is ferromagnetic. - Abstract: First-principles calculations are carried out to investigate the stability, electronic structure and magnetic properties of Be{sub 2}C nanoribbons (Be{sub 2}C-NRs) with their ribbon axis along the a and b axes. It is found that except for b-Be{sub 2}C-NR with the C site terminated edge, a-Be{sub 2}C-NRs and other b-Be{sub 2}C-NRs possess good structural stabilities at room temperature. In addition, H passivation enables b-Be{sub 2}C-NR with C site terminated edge to stabilize at room temperature by saturating the dangling bonds at edges. Furthermore, stable a-Be{sub 2}C-NRs and b-Be{sub 2}C-NRs are all nonmagnetic semiconductors and their band gaps are significantly dependent on the edge configuration and the ribbon width. In contrast, H passivated b-Be{sub 2}C-NR with C site terminated edge is half-metallic with a magnetic ground state, irrespective of the ribbon width. In particular, H passivated b-Be{sub 2}C-NR with C site terminated edge has a strong intra-edge ferromagnetic coupling interaction in the ground state, and an inter-edge ferromagnetic interaction is found in small-width H passivated nanoribbon. The calculated density of states and the spin density distribution show that the p–p hybridization interaction involving polarized electrons is responsible for intra-edge and inter-edge ferromagnetic coupling.

  18. 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.

  19. Synthesis, magnetic properties and electronic structure of the S  =  ½ uniform spin chain system InCuPO5

    Science.gov (United States)

    Koteswararao, B.; Hazra, Binoy K.; Rout, Dibyata; Srinivasarao, P. V.; Srinath, S.; Panda, S. K.

    2017-07-01

    We have studied the structural and magnetic properties and electronic structure of the compound InCuPO5 synthesized by a solid state reaction method. The structure of InCuPO5 comprises S  =  ½ uniform spin chains formed by corner-shared CuO4 units. Magnetic susceptibility (χ(T)) data show a broad maximum at about 65 K, a characteristic feature of one-dimensional (1D) magnetism. The χ(T) data are fitted to the coupled S  =  ½ Heisenberg antiferromagnetic (HAFM) uniform chain model that gives the intra-chain coupling (J/k B) between nearest-neighbor Cu2+ ions as  -100 K and the ratio of inter-chain to intra-chain coupling (J‧/J) as about 0.07. The exchange couplings estimated from the magnetic data analysis are in good agreement with the values computed from the electronic structure calculations based on the density functional theory  +  Hubbard U (DFT  +  U) approach. The combination of theoretical and experimental analysis confirms that InCuPO5 is a candidate material for weakly coupled S  = ½ uniform chains. A detailed theoretical analysis of the electronic structure further reveals that the system is insulating with a gap of 2.4 eV and a local moment of 0.70 µ B/Cu.

  20. Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd)

    Science.gov (United States)

    Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

    2018-05-01

    The site preference of N atom for R2Fe14BNx (R= Pr, Nd) and the interstitial nitrogen effect on the magnetic properties have been studied by the first-principles method. It was found that the nitrogen is more likely to occupy the 4e site for Pr2Fe14BNx compound, while 4f site for Nd2Fe14BNx. When N atoms entering some specific crystal sites (such as 2a and 4f), the total magnetic moments of these compounds are not reduced, but slightly increased. Although the doping of N may reduce the total magnetic moments of some R2Fe14B compounds in the cases of optimal occupancy, the volumetric effect caused by N doping can still change the electron density distributions of Fe near the Fermi level, improving the magnetic ordering temperature of such compounds.

  1. Structural, electronic, magnetic and thermodynamic properties of Ni1-xTixO alloys an ab initio calculation and Monte Carlo study

    Science.gov (United States)

    Klaa, K.; Labidi, S.; Masrour, R.; Jabar, A.; Labidi, M.; Amara, A.; Drici, A.; Hlil, E. K.; Ellouze, M.

    2018-06-01

    Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range ? were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing ? as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.

  2. First-principles investigations of disorder effects on electronic structure and magnetic properties in Sr2CrMoO6

    International Nuclear Information System (INIS)

    Li, Q F; Zhu, X F; Chen, L F

    2008-01-01

    The electronic structures and magnetic properties are reported for ordered and disordered Sr 2 CrMoO 6 presenting oxygen vacancies or/and antisite defects (ASs). We investigate the stability of an antiparallel (AP) magnetic moment on Cr antisites and the calculations show that these solutions are more stable relative to the parallel solution for AS defects with or without oxygen vacancies. Electronic band structure calculations indicate that the perfect Sr 2 CrMoO 6 is half-metallic, and the half-metallic character is preserved for Sr 2 CrMoO 6 containing only oxygen vacancies, while the half-metallic nature is destroyed when 25% ASs (50% ASs) with or without oxygen vacancies is present. For 25% ASs with two oxygen vacancies, the system possibly shows nonmetallic behavior. The experimentally observed reduction of the magnetic moment mainly arises from an antiferromagnetic coupling of Cr-O-Cr (Cr-Cr) bonds in a disordered sample

  3. Structural stability at high pressure, electronic, and magnetic properties of BaFZnAs: A new candidate of host material of diluted magnetic semiconductors

    International Nuclear Information System (INIS)

    Chen Bi-Juan; Deng Zheng; Wang Xian-Cheng; Feng Shao-Min; Yuan Zhen; Zhang Si-Jia; Liu Qing-Qing; Jin Chang-Qing

    2016-01-01

    The layered semiconductor BaFZnAs with the tetragonal ZrCuSiAs-type structure has been successfully synthesized. Both the in-situ high-pressure synchrotron x-ray diffraction and the high-pressure Raman scattering measurements demonstrate that the structure of BaFZnAs is stable under pressure up to 17.5 GPa at room temperature. The resistivity and the magnetic susceptibility data show that BaFZnAs is a non-magnetic semiconductor. BaFZnAs is recommended as a candidate of the host material of diluted magnetic semiconductor. (special topic)

  4. 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.

  5. 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.

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

    Science.gov (United States)

    Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

    2015-01-01

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (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 N0α (conduction band) and N0β (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 μB and the minor atomic magnetic moment on Zn and Se are generated.

  7. Magnetic Structure of Erbium

    DEFF Research Database (Denmark)

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

    1986-01-01

    We present a synchrotron x-ray scattering study of the magnetic phases of erbium. In addition to the magnetic scattering located at the fundamental wave vector τm we also observe scattering from magnetoelastically induced charge modulations at the fundamental wave vector, at twice the fundamental......, 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...

  8. 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.

  9. The effect of Cr substitution on the structural, electronic and magnetic properties of pulsed laser deposited NiFe_2O_4 thin films

    International Nuclear Information System (INIS)

    Panwar, Kalpana; Tiwari, Shailja; Bapna, Komal; Heda, N.L.; Choudhary, R.J.; Phase, D.M.; Ahuja, B.L.

    2017-01-01

    We have studied the structural, electronic and magnetic properties of pulsed laser deposited thin films of Ni_1_−_xCr_xFe_2O_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_1_−_xCr_xFe_2O_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.

  10. Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4].

    Science.gov (United States)

    Calzado, Carmen J; Rodríguez-García, Bárbara; Galán Mascarós, José Ramón; Hernández, Norge Cruz

    2018-06-07

    The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF] 2 [CuCl 4 ] have been revisited through extended experimental analyses and DDCI and periodic DFT plane waves calculations. Single crystal X-ray diffraction data have been collected at different temperatures, discovering a phase transition occurring in the 250-300 K range. The calculations indicate the presence of intradimer, interdimer, and organic-inorganic π-d interactions in the crystal, a magnetic pattern much more complex than the Bleaney-Bowers model initially assigned to this material. Although this simple model was good enough to reproduce the magnetic susceptibility data, our calculations demonstrate that the actual magnetic structure is significantly more intricate, with alternating antiferromagnetic 1D chains of the organic BEDT-TTF + radical, connected through weak antiferromagnetic interactions with the CuCl 4 2- ions. Combination of experiment and theory allowed us to unambiguously determine and quantify the leading magnetic interactions in the system. The density-of-states curves confirm the semiconductor nature of the system and the dominant organic contribution of the valence and conduction band edges. This general and combined approach appears to be fundamental in order to properly understand the magnetic structure of these complex materials, where experimental data can actually be fitted from a variety of models and parameters.

  11. Electronic and Crystalline Structure, Magnetic Response, and Optical Characterization of Rare-Earth Ruthenate Sr2HoRuO6

    Science.gov (United States)

    Velásquez Moya, X. A.; Cardona, R.; Villa Hernández, J. I.; Landínez Téllez, D. A.; Roa-Rojas, J.

    2018-03-01

    Sr2HoRuO6 ceramic has been synthesized and its structural, morphological, magnetic, optical, and electronic properties studied. Rietveld refinement of x-ray diffraction patterns revealed that this oxide material crystallizes in monoclinic perovskite structure in space group P2 1 /n (no. 14). Scanning electron microscopy revealed polycrystalline surface morphology. x-Ray dispersive spectroscopy suggested that Sr2HoRuO6 was obtained with expected stoichiometry. Magnetic susceptibility curves as a function of temperature revealed ferrimagnetic feature of this material below the Néel temperature T N of 14 K. Evidence of magnetic disorder was provided by the irreversibility observed in the zero-field-cooled and field-cooled responses of the susceptibility below T irr = 169 K. Analysis of the diffuse reflectance spectrum suggested that this material behaves as a semiconductor with energy gap E g of 1.38 eV. Results of band structure and density-of-states calculations are in agreement with the interpretation of Sr2HoRuO6 as a semiconductor. The ferrimagnetic behavior is interpreted as due to exchange mechanisms of d-f (Ru-O-Ho) electrons. The effective magnetic moment calculated from density functional theory was 93.5% of the experimental value obtained from Curie-Weiss fitting of the susceptibility curve.

  12. Numerical methods in electron magnetic resonance

    International Nuclear Information System (INIS)

    Soernes, A.R.

    1998-01-01

    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

  13. 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.

  14. Magnetic moment of a bound electron

    CERN Document Server

    Czarnecki, Andrzej; Mondejar, Jorge; Piclum, Jan H

    2010-01-01

    Theoretical predictions underlying determinations of the fine structure constant alpha and the electron-to-proton mass ratio m_e/m_p are reviewed, with the emphasis on the bound electron magnetic anomaly g-2. The theory of the interaction of hydrogen-like ions with a magnetic field is discussed. The status of efforts aimed at the determination of O(alpha (Z alpha)^5) and O(alpha^2 (Z alpha)^5) corrections to the g factor is presented. The reevaluation of analogous corrections to the Lamb shift and the hyperfine splitting is summarized.

  15. METHODOLOGICAL NOTES: Integrating magnetism into semiconductor electronics

    Science.gov (United States)

    Zakharchenya, Boris P.; Korenev, Vladimir L.

    2005-06-01

    The view of a ferromagnetic-semiconducting hybrid structure as a single tunable system is presented. Based on an analysis of existing experiments it is shown that, contrary to a 'common sense', a nonmagnetic semiconductor is capable of playing an important role in controlling ferromagnetism. Magnetic properties of a hybrid (the hysteresis loop and the spatial orientation of magnetization) can be tuned both optically and electrically by utilizing semiconductor—making the hybrid an electronic-write-in and electronic-read-out elementary storage unit.

  16. A first principles calculations of structural, electronic, magnetic and dynamical properties of mononitrides FeN and CoN

    International Nuclear Information System (INIS)

    Soni, Himadri R.; Mankad, Venu; Gupta, Sanjeev K.; Jha, Prafulla K.

    2012-01-01

    Highlights: ► We present spin dependent bandstructure, structural and magnetic moment of FeN/CoN. ► The PDC, PHDOS, spin effect on phonons suggests ZB is preferred at ambient pressure. ► Spin calculation offers an opportunity to understand the role of spin on phonons. - Abstract: Using first principles density functional theoretical calculations, the present paper reports a systematic nonspin and spin polarized total energy calculations of the lattice dynamical and a number of other properties such as band structure, structural and magnetic moment of two mononitrides FeN and CoN. The phonon dispersion curves and phonon density of states in the case of FeN and CoN have been determined for the first time and discussed. The structural and dynamical calculations suggest that the zinc blende structure is preferred at ambient pressure for both compounds. The rocksalt FeN has a nonzero magnetic moment while for FeN in zinc blende phase, it is either zero or very small. The zinc blende phase for both compounds is nonmagnetic. The spin calculation offers an intensive opportunity to understand the role of spin on the phonon properties of two mononitrides. Majority of the modes are sensitive to the effect of spin due to the modification of lattice constant. In this work we reveal that spin modifies the interionic interactions and local structure and leads to a flexible lattice which can be used for the functional materials design.

  17. Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

    Science.gov (United States)

    Fartab, Dorsa S.; Kordbacheh, Amirhossein Ahmadkhan

    2018-06-01

    The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.

  18. First-principles investigation of the effect of oxidation on the electronic structure and magnetic properties at the FeRh/MgO (0 0 1) interface

    Energy Technology Data Exchange (ETDEWEB)

    Sakhraoui, T., E-mail: tsakhrawi@yahoo.com [Laboratoire de la Matière Condensée et des Nanosciences, Département de Physique, Faculté des Sciences de Monastir, 5019 Monastir (Tunisia); Université de Strasbourg, CNRS, IPCMS, UMR 7504, F-67000 Strasbourg (France); Said, M. [Laboratoire de la Matière Condensée et des Nanosciences, Département de Physique, Faculté des Sciences de Monastir, 5019 Monastir (Tunisia); Alouani, M. [Université de Strasbourg, CNRS, IPCMS, UMR 7504, F-67000 Strasbourg (France)

    2017-06-15

    Highlights: • Density functional theory is used to study the interface between the FeRh alloy and MgO. • We focus on the effect of the oxidation on the electronic structure and magnetic properties of the FeRh/MgO (0 0 1) interface. • We show the change on the structure of the Fe-d states. • We examine the charge transfer and the local spin density modification after interface oxidation. - Abstract: The effect of interfacial oxidation on electronic structure and magnetic properties at the FeRh/MgO (0 0 1) interface is studied by ab initio methods. The results show the formation of an interfacial FeO-like layer between the FeRh and the MgO barrier, which has a direct impact on Fe e{sub g} states at the interface. It is shown that these e{sub g} states are more affected than that the t{sub 2g} states at the Fermi level due to the strong hybridization of these states with the p-states of oxygen. Thus, the oxidation modifies crucially the electronic structure and the magnetic properties as compared to those of an ideal interface. In particular, it was found that spin polarization of the ferromagnetic state is substantially enhanced. A simple two-current Julliere model shows that the TMR increases with oxidation.

  19. Study of the structural, electronic and magnetic properties of ScFeCrT (T=Si, Ge) Heusler alloys by first principles approach

    Energy Technology Data Exchange (ETDEWEB)

    Rasool, Muhammad Nasir [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur (Pakistan); Hussain, Altaf, E-mail: altafiub@yahoo.com [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur (Pakistan); Javed, Athar, E-mail: athar.physics@pu.edu.pk [Department of Physics, University of the Punjab, Lahore 54590 (Pakistan); Khan, Muhammad Azhar [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur (Pakistan)

    2017-03-15

    Spin polarized structural, electronic, magnetic and bonding properties of ScFeCrT (T=Si, Ge) Heusler alloys are studied by employing density functional theory. The total energy calculation (for a static lattice) shows that both alloys are structurally stable in ferromagnetic phase with compressibility C{sub ScFeCrSi}>C{sub ScFeCrGe}. The electronic and band structure analysis show that the ScFeCrT alloys exhibit half-metallic ferromagnetic (HMF) behaviour for spin ↑ channel while semiconducting behaviour in spin ↓ channel. Both alloys exhibit total magnetic moment, M{sub Total}=3.0 µ{sub B}/cell obeying the Slater Pauling rule, M{sub SPR}=(N{sub v} –18)μ{sub B}. For ScFeCrSi and ScFeCrGe alloys, the charge density and interatomic bonding character show highly covalent and polar covalent character, respectively. For both alloys, 100% spin polarization (for spin ↑ state) is expected which is an indication of their suitability for applications in spintronic devices. - Highlights: • Heusler alloys ScFeCrT (T= Si, Ge) are studied by first principles approach. • Structural, electronic, magnetic and bonding properties are reported. • Both alloys show half-metallicity and ferromagnetic behaviour. • Combination of properties shows the suitability of alloys in spintronic devices.

  20. 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.)

  1. Investigations on the electronic, structural, magnetic properties related to shape-memory behavior in Ti2CoX (X=Al, Ga, In)

    International Nuclear Information System (INIS)

    Wei, Xiao-Ping; Chu, Yan-Dong; Sun, Xiao-Wei; E, Yan; Deng, Jian-Bo; Xing, Yong-Zhong

    2015-01-01

    Highlights: • The analysis of phase stability trend is studied for Ti 2 CoX(X = Al, Ga, In). • Ti 2 CoGa is more suitable as shape memory alloy. • Total magnetic moments disappear with a increase of c/a ratio for all systems. • Density of states at the Fermi level are also shown. - Abstract: Using the full-potential local orbital minimum-basis method, we have performed a systematic investigations on the electronic, structural, and magnetic properties related to shape memory applications for Ti 2 CoX (X=Al, Ga, In) alloys. Our results confirm that these alloys are half-metallic ferromagnets with total magnetic moment of 2μ B per formula unit in austenite phase, and undergo a martensitic transformation at low temperatures. The relative stabilities of the martensitic phases differ considerably between Ti 2 CoX (X=Al, Ga, In). Details of the electronic structures suggest that the differences in hybridizations between the magnetic components are responsible for trends of phase. Quantitative estimates for the energetics and the magnetizations indicate that Ti 2 CoGa is a promising candidate for shape memory applications

  2. 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 disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.

  3. 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)

  4. Influence of defect structure on magnetic and electronic properties of Hg1-x Crx Se and Hg1-x Cox Se

    International Nuclear Information System (INIS)

    Prozorovskij, V.D.; Reshidova, I.Yu.; Puzynya, A.I.; Paranchich, Yu.S.

    1996-01-01

    The results of experimental investigations of the Shubnikov-de Haas oscillations at superhigh frequencies, electron spin resonance, magnetic susceptibility, relaxation dielectric losses, and galvanomagnetic measurements in the Hg 1-x Cr x Se and Hg 1-x Co x Se single crystal samples are presented. Analysis of the results Hg 1-x Cr x Se and Hg 1-x Co x Se depend on the defect structure of the substance and the type of defects making this structure. The manifestation of critical phenomena in Hg 1-x Cr x Se also depends on the defect structure

  5. Half-metallic behavior and electronic structure of Sr2CrMoO6 magnetic system

    International Nuclear Information System (INIS)

    Bonilla, C.M.; Landinez Tellez, D.A.; Arbey Rodriguez, J.; Vera Lopez, E.; Roa-Rojas, J.

    2007-01-01

    Complex perovskite materials with the A 2 BB'O 6 formula have been recently studied because of their peculiar magnetic and electronic properties. The origin of magnetism in the double perovskite Sr 2 FeMoO 6 brought these properties again into discussion. Recently, a new interaction mechanism was proposed for cases in which the hybridization of 3d and 2p levels of Mo with the 3d Fe levels is responsible for the half-metallic behavior in the Sr 2 FeMoO 6 material. We report on LAPW ab initio calculations within the generalized gradient approximation (GGA) to density functional theory (DFT) for another double perovskite, namely, Sr 2 CrMoO 6 . Our results show that this is also a half-metallic system. We correlate our results with an extension of the recent model proposed by Sarma to explain the conduction mechanism in this compound

  6. 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.

  7. First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

    Science.gov (United States)

    Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

    2018-04-01

    The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

  8. Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

    Science.gov (United States)

    Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2018-06-01

    The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

  9. Electronic structure of superlattices

    International Nuclear Information System (INIS)

    Altarelli, M.

    1987-01-01

    Calculations of electronic states in semiconductor superlattices are briefly reviewed, with emphasis on the envelope-function method and on comparison with experiments. The energy levels in presence of external magnetic fields are discussed and compared to magneto-optical experiments. (author) [pt

  10. Super-paramagnetic core-shell material with tunable magnetic behavior by regulating electron transfer efficiency and structure stability of the shell

    Directory of Open Access Journals (Sweden)

    Wenyan Zhang

    Full Text Available In this work, a spherical nano core-shell material was constructed by encapsulating Fe3O4 microsphere into conductive polymer-metal composite shell. The Fe3O4 microspheres were fabricated by assembling large amounts of Fe3O4 nano-crystals, which endowed the microspheres with super-paramagnetic property and high saturation magnetization. The polymer-metal composite shell was constructed by inserting Pt nano-particles (NPs into the conductive polymer polypyrrole (PPy. As size and dispersion of the Pt NPs has an important influence on their surface area and surface energy, it was effective to enlarge the interface area between PPy and Pt NPs, enhance the electron transfer efficiency of PPy/Pt composite shell, and reinforced the shell’s structural stability just by tuning the size and dispersion of Pt NPs. Moreover, core-shell structure of the materials made it convenient to investigate the PPy/Pt shell’s shielding effect on the Fe3O4 core’s magnetic response to external magnetic fields. It was found that the saturation magnetization of Fe3O4/PPy/Pt core-shell material could be reduced by 20.5% by regulating the conductivity of the PPy/Pt shell. Keywords: Super-paramagnetic, Conductivity, Magnetic shielding, Structural stability

  11. Characterization of the electronic and magnetic structure of multifunctional NaREF{sub 4} (RE = rare earth) core-shell nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Schneider, Lilli; Kuepper, Karsten [Physics Department, University of Osnabrueck (Germany); Rinkel, Thorben; Haase, Markus [Institute of Chemistry, University of Osnabrueck (Germany); Chrobak, Artur [Institute of Physics, University of Silesia (Poland)

    2014-07-01

    Rare earth (RE) based nanoparticles of type NaREF{sub 4} have attracted lot of attention in the last few years due to their upconverting luminescence. Here, we want to concentrate on electronic and magnetic properties of NaREF{sub 4}/NaGdF{sub 4} nanocrystals, since the magnetic behaviour of these fluorescent nanoparticles are of utmost importance from fundamental and applicative point of view as well. Hexagonal β-phase nanocrystals (3-22 nm) were prepared and characterized by X-ray powder diffraction (XRD) and transmission electron microscopy (TEM). A detailed study of the electronic structure and magnetic coupling phenomena of the different core-shell nanoparticles is performed using X-ray photoelectron spectroscopy (XPS), magnetometry (SQUID) and X-ray magnetic circular dichroism (XMCD). First SQUID measurements of NaEuF{sub 4}/NaGdF{sub 4} core-shell nanoparticles show butterfly shaped hysteresis loops at low temperature (2 K) in contrast to superparamagnetic behaviour observed for the corresponding ''pure'' NaEuF{sub 4} and NaGdF{sub 4} nanoparticles.

  12. Synthesis, Crystal and Electronic Structure of the Quaternary Magnetic EuTAl4Si2 (T = Rh and Ir) Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Maurya, Arvind [Tata Institute of Fundamental Research; Thamizhavel, Arumugam [Tata Institute of Fundamental Research; Provino, Alessia [University of Genova; Pani, Marcella [University of Genova; Manfrinetti, Pietro [University of Genova; Paudyal, Durga [Ames Laboratory; Dhar, Sudesh Kumar [Tata Institute of Fundamental Research

    2014-01-22

    Single crystals of the quaternary europium compounds EuRhAl4Si2 and EuIrAl4Si2 were synthesized by using the Al–Si binary eutectic as a flux. The structure of the two quaternary compounds has been refined by single crystal X-ray diffraction. Both compounds are stoichiometric and adopt an ordered derivative of the ternary KCu4S3 structure type (tetragonal tP8, P4/mmm). The two compounds reported here represent the first example of a quaternary and truly stoichiometric 1:1:4:2 phase crystallizing with this structure type. In light of our present results, the structure of the BaMg4Si3 compound given in literature as representing a new prototype is actually isotypic with the KCu4S3 structure. Local spin density approximation including the Hubbard U parameter (LSDA + U) calculations show that Eu ions are in the divalent state, with a significant hybridization between the Eu 5d, Rh (Ir) 4d (5d), Si 3p and Al 3p states. Magnetic susceptibility measured along the [001] direction confirms the divalent nature of the Eu ions in EuRhAl4Si2 and EuIrAl4Si2, which order magnetically near 11 and 15 K, respectively.

  13. 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.

  14. Effects of intrinsic defects on the electronic structure and magnetic properties of CoFe{sub 2}O{sub 4}: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Y.L.; Fan, W.B. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Hou, Y.H., E-mail: hyhhyl@163.com [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Guo, K.X. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Ouyang, Y.F. [Department of Physics, Guangxi University, Nanning 530004 (China); Liu, Z.W. [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China)

    2017-05-01

    The cobalt ferrite (CoFe{sub 2}O{sub 4}) with spinel structure has achieved a great interest as a very important magnetic material which has covered a wide range of applications. The formation condition and energy of possible intrinsic point defects have been investigated by the first-principles calculations, and the effects of the intrinsic point defects on the electronic and magnetic properties of CoFe{sub 2}O{sub 4} have been analyzed. It is found that the growth conditions have a great effect on the formation energy of intrinsic point defects, and each point defect with its fully ionized state is the most stable for the intrinsic point defects with various charge states. In an oxygen rich environment, the cation vacancies are easy to form shallow acceptors, which is conducive to the strength of the p-type conductivity. While in the metal rich environment, the oxygen vacancies tend to form donors which lead to the n-type conductivity. There exists extra levels in the band gap when point defects are present, resulting in a reduction of the band gap. The net magnetic moment depends highly on the defects. - Highlights: • The intrinsic defects in CoFe{sub 2}O{sub 4} were investigated by first-principles calculation. • The effects of intrinsic defects on the electronic structures and magnetic properties of CoFe{sub 2}O{sub 4} were analyzed.

  15. Electronic structure and magnetism of new ilmenite compounds for spintronic devices: FeBO{sub 3} (B = Ti, Hf, Zr, Si, Ge, Sn)

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, R.A.P. [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Camilo, A. [Department of Physics, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil); Lazaro, S.R. de, E-mail: srlazaro@uepg.br [Department of Chemistry, State University of Ponta Grossa, Av. General Carlos Cavalcanti, 4748, 84030-900 Ponta Grossa, PR (Brazil)

    2015-11-15

    First-principles calculations were performed in the framework of Density Functional Theory (DFT) within hybrid functional (B3LYP) to study the electronic structure and magnetic properties of new ilmenite FeBO{sub 3} (B=Ti, Hf, Zr, Si, Ge, Sn) materials. In particular, the magnetic exchange interaction between Fe{sup 2+} layers is dependent on the interlayer distance and it can be controlled by ionic radius of B-site cation. Thus, Fe(Ti, Si, Ge)O{sub 3} are antiferromagnetic materials, while Fe(Zr, Hf, Sn)O{sub 3} are ferromagnetic. We also argue that antiferromagnetic materials and FeZrO{sub 3} are convectional semiconductors, whereas FeHfO{sub 3} and FeSnO{sub 3} exhibit intrinsic half-metallic behavior, making them promising candidates for spintronic devices. - Highlights: • We study electronic structure and magnetism of new FeBO{sub 3} (B=Ti, Hf, Zr, Si, Ge, Sn) ilmenite materials. • We found that magnetic ordering of Fe-based ilmenite materials can be controlled by size of B-site cation. • Fe(Ti, Zr, Si, Ge)O{sub 3} are convectional semiconductors. • FeHfO{sub 3} and FeSnO{sub 3} exhibit intrinsic half-metallic behavior with potential application for spintronic devices.

  16. Structure and magnetic properties of Fe doped In{sub 2}O{sub 3} thin films prepared by electron beam evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Krishna, N. Sai; Kaleemulla, S., E-mail: skaleemulla@gmail.com; Rao, N. Madhusudhana; Krishnamoorthi, C.; Begam, M. Rigana [Thin Films Laboratory, School of Advanced Sciences, VIT University, Vellore – 632014 (India); Amarendra, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India); UGC-DAE-CSR, Kalpakkam Node, Kokilamedu, Tamilnadu -603104 (India)

    2015-06-24

    Pure and Fe (7 at.%) doped In{sub 2}O{sub 3} thin films were grown onto the glass substrates by electron beam evaporation technique. The structural and magnetic properties of the pure and Fe doped In{sub 2}O{sub 3} thin films have been studied. The undoped and Fe doped In{sub 2}O{sub 3} thin films shown ferromagnetic property at room temperature. A magnetization of 24 emu/cm{sup 3} was observed for pure In{sub 2}O{sub 3} thin films. The magnetization of 38.23 emu/cm{sup 3} was observed for the Fe (7 at.%) doped In{sub 2}O{sub 3} thin films.

  17. Transport properties of Dirac electrons in graphene based double velocity-barrier structures in electric and magnetic fields

    International Nuclear Information System (INIS)

    Liu, Lei; Li, Yu-Xian; Liu, Jian-Jun

    2012-01-01

    Using transfer matrix method, transport properties in graphene based double velocity-barrier structures under magnetic and electric fields are numerically studied. It is found that velocity barriers for the velocity ratio (the Fermi velocity inside the barrier to that outside the barrier) less than one (or for the velocity ratio greater than one) have properties similar to electrostatic wells (or barriers). The velocity barriers for the velocity ratio greater than one significantly enlarge the resonant tunneling region of electrostatic barriers. In the presence of magnetic field, the plateau width of the Fano factor with a Poissonian value shortens (or broadens) for the case of the velocity ratio less than one (or greater than one). When the Fermi energy is equal to the electrostatic barrier height, for different values of the velocity ratio, both the conductivities and the Fano factors remain fixed. -- Highlights: ► We model graphene based velocity-barrier structures in electric and magnetic fields. ► Velocity barrier for ξ 1) have property similar to electrostatic well (barrier). ► Velocity barrier for ξ>1 enlarge the resonant tunneling region of electrostatic barrier. ► The plateau width of Fano factor shortens (or broadens) for the case of ξ 1). ► The conductivity remains fixed at the point of E F =U 0 for different values of ξ.

  18. Effects of geometry in itinerant electron magnets

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, H [Graduate School of Material Science, University of Hyogo, Kamigori, Ako-gun, Hyogo 678-1297 (Japan); Muro, Y [Graduate School of Material Science, University of Hyogo, Kamigori, Ako-gun, Hyogo 678-1297 (Japan); Kohara, T [Graduate School of Material Science, University of Hyogo, Kamigori, Ako-gun, Hyogo 678-1297 (Japan); Shiga, M [Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501 (Japan)

    2007-04-11

    The magnetism of quasi-one-dimensional itinerant electron magnets RMn{sub 4}Al{sub 8} is compared with that of the typical frustrated itinerant electron magnet YMn{sub 2}. The possible formation and observation of the spin pseudogap are discussed in connection with the spin-liquid state in strongly correlated itinerant electron systems.

  19. Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

    Science.gov (United States)

    Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

    2018-05-01

    Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

  20. 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.

  1. Electronic and magnetic properties of ultrathin rhodium nanowires

    CERN Document Server

    Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

    2003-01-01

    The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.

  2. First-principles study on the structural, electronic and magnetic properties of the Ti{sub 2}VZ (Z = Si, Ge, Sn) full-Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Santao; Shen, Jiang [Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China); Zhang, Chuan-Hui, E-mail: zhangch@ustb.edu.cn [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China)

    2015-08-15

    In the present work, we have investigated the structural, electronic and magnetic properties of Ti{sub 2}VZ (Z = Si, Ge, Sn) alloys with Hg{sub 2}CuTi-type structure in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results show that Ti{sub 2}VSi and Ti{sub 2}VGe alloys belong to half-metallic compounds with a perfect 100% spin polarization at the Fermi level while Ti{sub 2}VSn alloy is just a conventional ferrimagnetism compound. And the total magnetic moment of Ti{sub 2}VSi and Ti{sub 2}VGe obey the Slater–Pauling (SP) rule. In a moderate variation range of lattice distortion, Ti{sub 2}VSi and Ti{sub 2}VGe remain half-metallicity. We expect that our calculated results may trigger Ti{sub 2}VZ (Z = Si, Ge, Sn) applying in the future spintronics field. - Highlights: • Structural properties of Ti{sub 2}VZ (Z = Si, Ge, Sn) have been achieved by ab initio. • The calculations proved Ti{sub 2}VSi and Ti{sub 2}VGe to be half-metallic compounds. • The total magnetic moments of Ti{sub 2}VSi and Ti{sub 2}VGe followed the SP rule M{sub t} = Z{sub t} − 18. • Their magnetic and half-metallic properties changed with lattice distortion.

  3. Electronic structure of alloys

    International Nuclear Information System (INIS)

    Ehrenreich, H.; Schwartz, L.M.

    1976-01-01

    The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references

  4. Electronic transport and magnetization dynamics in magnetic systems

    International Nuclear Information System (INIS)

    Borlenghi, Simone

    2011-01-01

    The aim of this thesis is to understand the mutual influence between electronic transport and magnetization dynamics in magnetic hybrid metallic nano-structures. At first, we have developed a theoretical model, based on random matrix theory, to describe at microscopic level spin dependent transport in a heterogeneous nano-structure. This model, called Continuous Random Matrix Theory (CRMT), has been implemented in a simulation code that allows one to compute local (spin torque, spin accumulation and spin current) and macroscopic (resistance) transport properties of spin valves. To validate this model, we have compared it with a quantum theory of transport based on the non equilibrium Green's functions formalism. Coupling the two models has allowed to perform a multi-scale description of metallic hybrid nano-structures, where ohmic parts are described using CRMT, while purely quantum parts are described using Green's functions. Then, we have coupled CRMT to a micro-magnetic simulation code, in order to describe the complex dynamics of the magnetization induced by spin transfer effect. The originality of this approach consists in modelling a spectroscopic experiment based on a mechanical detection of the ferromagnetic resonance, and performed on a spin torque nano-oscillator. This work has allowed us to obtain the dynamical phase diagram of the magnetization, and to detect the selection rules for spin waves induced by spin torque, as well as the competition between the Eigen-modes of the system when a dc current flows through the multilayer, in partial agreement with experimental data. (author)

  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. 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.

  7. Synthesis, magnetism and electronic structure of YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.91) isolated from Al flux

    Energy Technology Data Exchange (ETDEWEB)

    Xiuni, Wu [Department of Physical Sciences, Rhode Island College, Providence, RI 02908 (United States); Francisco, Melanie [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States); Rak, Zsolt [Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Bakas, T [Department of Physics, University of Ioannina, GR-45110 Ioannina (Greece); Mahanti, S D [Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Kanatzidis, Mercouri G. [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States)], E-mail: m-kanatzidis@northwestern.edu

    2008-12-15

    The combination of ytterbium, nickel, iron in liquid aluminum resulted in the formation of the new intermetallic compound YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.91) which adopts the CaCo{sub 2}Al{sub 8} structure type with a=14.458(3) A, b=12.455(3) A, c=3.9818(8) A and space group Pbam. Its resistivity drops with decreasing temperature, saturating to a constant value at lower temperatures. Above 50 K, the inverse magnetic susceptibility data follows Curie-Weiss Law, with a calculated {mu}{sub eff}=2.19 {mu}{sub B}. Although the observed reduced moment in magnetic susceptibility measurement suggests that the Yb ions in this compound are of mixed-valent nature, ab initio electronic structure calculations within density functional theory using LDA+U approximation give an f{sup 13} configuration in the ground state. - Graphical abstract: The reaction of ytterbium, nickel, iron in aluminum flux gives crystals of the intermetallic compound YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.96) which adopts the CaCo{sub 2}Al{sub 8} structure, ab initio electronic structure calculations within density functional theory using LDA+U approximation suggest an f{sup 13} configuration in the ground state.

  8. Effect of interlayer tunneling on the electronic structure of bilayer cuprates and quantum phase transitions in carrier concentration and high magnetic field

    International Nuclear Information System (INIS)

    Ovchinnikov, S. G.; Makarov, I. A.; Shneyder, E. I.

    2011-01-01

    We present a theoretical study of the electronic structure of bilayer HTSC cuprates and its evolution under doping and in a high magnetic field. Analysis is based on the t-t′-t″-J* model in the generalized Hartree-Fock approximation. Possibility of tunneling between CuO2 layers is taken into account in the form of a nonzero integral of hopping between the orbitals of adjacent planes and is included in the scheme of the cluster form of perturbation theory. The main effect of the coupling between two CuO 2 layers in a unit cell is the bilayer splitting manifested in the presence of antibonding and bonding bands formed by a combination of identical bands of the layers themselves. A change in the doping level induces reconstruction of the band structure and the Fermi surface, which gives rise to a number of quantum phase transitions. A high external magnetic field leads to a fundamentally different form of electronic structure. Quantum phase transitions in the field are observed not only under doping, but also upon a variation of the field magnitude. Because of tunneling between the layers, quantum transitions are also split; as a result, a more complex sequence of the Lifshitz transitions than in single-layer structures is observed.

  9. A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au{sub n}C (n = 1–9) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Xiao-Fei; Yan, Li-Li; Huang, Teng; Hong, Yu; Miao, Shou-Kui [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Peng, Xiu-Qiu [School of Environmental Science & Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026 (China); Liu, Yi-Rong, E-mail: liuyirong@aiofm.ac.cn [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Huang, Wei, E-mail: huangwei6@ustc.edu.cn [Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); School of Environmental Science & Optoelectronic Technology, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2016-06-15

    The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the Au{sub n}C and Au{sub n+1} (n = 1–9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Au{sub n−1}C cluster is the dominant growth pattern for the Au{sub n}C clusters. In contrast to the pure gold clusters, the Au{sub n}C clusters are most stable in a quasi-planar or three-dimensional (3D) structure because the C dopant induces the local non-planarity, with exceptions of the Au{sub 6,8}C clusters who have 2D structures. The analysis of the relative and electronic stabilities reveals that the Au{sub 4}C and Au{sub 6} clusters are the most stable in the series of studied clusters, respectively. In addition, a natural bond orbital (NBO) analysis shows that the charges in the Au{sub n}C clusters transfer from the Au{sub n} host to the C atom. Moreover, the Au and C atoms interact with each other mostly via covalent bond rather than ionic bond, which can be confirmed through the average ionic character of the Au–C bond. Meanwhile, the charges mainly transfer between 2s and 2p orbitals within the C atom, and among 5d, 6s, and 6p orbitals within the Au atom for the Au{sub n}C clusters. As for the magnetic properties of the Au{sub n}C clusters, the total magnetic moments are 1 μ{sub B} for n = odd clusters, with the total magnetic moments mainly locating on the C atoms for Au{sub 1,3,9}C and on the Au{sub n} host for Au{sub 5,7}C clusters. However, the total magnetic moments of the Au{sub n}C clusters are zero for n = even clusters. Simultaneously, the magnetic moments mainly locate on the 2p orbital within the C atom and on the 5d, 6s orbitals within the Au atom.

  10. Electron dynamics in inhomogeneous magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Nogaret, Alain, E-mail: A.R.Nogaret@bath.ac.u [Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)

    2010-06-30

    This review explores the dynamics of two-dimensional electrons in magnetic potentials that vary on scales smaller than the mean free path. The physics of microscopically inhomogeneous magnetic fields relates to important fundamental problems in the fractional quantum Hall effect, superconductivity, spintronics and graphene physics and spins out promising applications which will be described here. After introducing the initial work done on electron localization in random magnetic fields, the experimental methods for fabricating magnetic potentials are presented. Drift-diffusion phenomena are then described, which include commensurability oscillations, magnetic channelling, resistance resonance effects and magnetic dots. We then review quantum phenomena in magnetic potentials including magnetic quantum wires, magnetic minibands in superlattices, rectification by snake states, quantum tunnelling and Klein tunnelling. The third part is devoted to spintronics in inhomogeneous magnetic fields. This covers spin filtering by magnetic field gradients and circular magnetic fields, electrically induced spin resonance, spin resonance fluorescence and coherent spin manipulation. (topical review)

  11. Hyperfine structure of electronic levels and the first measurement of the nuclear magnetic moment of {sup 63}Ni

    Energy Technology Data Exchange (ETDEWEB)

    D' yachkov, A.B.; Firsov, V.A.; Gorkunov, A.A.; Labozin, A.V.; Mironov, S.M.; Saperstein, E.E.; Tolokonnikov, S.V.; Tsvetkov, G.O.; Panchenko, V.Y. [National Research Center ' ' Kurchatov Institute' ' , Moscow (Russian Federation)

    2017-01-15

    Laser resonant photoionization spectroscopy was used to study the hyperfine structure of the optical 3d{sup 8}4s{sup 2} {sup 3}F{sub 4} → 3d{sup 8}4s4p {sup 3}G{sup o}{sub 3} and 3d{sup 9}4s {sup 3}D{sub 3} → 3d{sup 8}4s4p {sup 3}G{sup o}{sub 3} transitions of {sup 63}Ni and {sup 61}Ni isotopes. Experimental spectra allowed us to derive hyperfine interaction constants and determine the magnetic dipole moment of the nuclear ground state of {sup 63}Ni for the first time: μ = +0.496(5)μ{sub N}. The value obtained agrees well with the prediction of the self-consistent theory of finite Fermi systems. (orig.)

  12. Spin fluctuation theory of itinerant electron magnetism

    CERN Document Server

    Takahashi, Yoshinori

    2013-01-01

    This volume shows how collective magnetic excitations determine most of  the magnetic properties of itinerant electron magnets. Previous theories were mainly restricted to the Curie-Weiss law temperature dependence of magnetic susceptibilities. Based on the spin amplitude conservation idea including the zero-point fluctuation amplitude, this book shows that the entire temperature and magnetic field dependence of magnetization curves, even in the ground state, is determined by the effect of spin fluctuations. It also shows that the theoretical consequences are largely in agreement with many experimental observations. The readers will therefore gain a new comprehensive perspective of their unified understanding of itinerant electron magnetism.

  13. 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 ...

  14. 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 ...

  15. Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

    International Nuclear Information System (INIS)

    Arul Mary, J.; Judith Vijaya, J.; Bououdina, M.; John Kennedy, L.; Daie, J.H.; Song, Y.

    2015-01-01

    We report on the synthesis of ((Zn 1−2x Ce x Fe x ) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O Zn ), interstitial zinc (Zn i ), interstitial oxygen (O i ) and zinc vacancy (V Zn ). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO

  16. Investigation of structural, surface morphological, optical properties and first-principles study on electronic and magnetic properties of (Ce, Fe)-co doped ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Arul Mary, J. [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Judith Vijaya, J., E-mail: jjvijayaloyola@yahoo.co.in [Catalysis and Nanomaterials Research Laboratory, Department of Chemistry Loyola College, Chennai 600 034 (India); Bououdina, M. [Departments of Physics, College of Science, University of Bahrain, PO Box 32038 Kingdom of Bahrain (Bahrain); John Kennedy, L. [Materials Division, School of Advanced Sciences, Vellore Institute of Technology (VIT) University, Chennai Campus, Chennai 600 127 (India); Daie, J.H.; Song, Y. [School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weiahi 264209 (China)

    2015-01-01

    We report on the synthesis of ((Zn{sub 1−2x}Ce{sub x}Fe{sub x}) O (x=0.00, 0.01, 0.02, 0.03, 0.04 and 0.05)) nanoparticles via microwave combustion by using urea as a fuel. To understand how the dopant influenced the structural, magnetic and optical properties of nanoparticles, it was characterized by using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectra and vibrating sample magnetometer (VSM). The stability and magnetic properties of Ce and Fe co-doped ZnO were probed by first principle calculations. From the analysis of X-ray diffraction, the samples are identified with the wurtzite crystal structure. The change in lattice parameters, micro-strain, and a small shift in XRD peaks confirms the substitution of co dopants into the ZnO lattice. Morphological investigation of the products revealed the existence of irregular shapes, such as spherical, spherodial and hexagonal. DRS measurements showed a decrease in the energy gap with increasing dopants contents, probably due to an increase in the lattice parameters. PL spectra consist of visible emission, due to the electronic defects, which are related to deep level emissions, such as oxide antisite (O{sub Zn}), interstitial zinc (Zn{sub i}), interstitial oxygen (O{sub i}) and zinc vacancy (V{sub Zn}). Magnetic measurements showed a ferromagnetic behavior for all the doped samples at room temperature. The first principle calculation results showed that the Ce governs the stability, while the Fe adjusts the magnetic characteristics in the Ce and Fe co-doped ZnO.

  17. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  18. 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.

  19. Local geometric and electronic structures and origin of magnetism in Co-doped BaTiO3 multiferroics

    Science.gov (United States)

    Phan, The-Long; Thang, P. D.; Ho, T. A.; Manh, T. V.; Thanh, Tran Dang; Lam, V. D.; Dang, N. T.; Yu, S. C.

    2015-05-01

    We have prepared polycrystalline samples BaTi1-xCoxO3 (x = 0-0.1) by solid-state reaction. X-ray diffraction and Raman-scattering studies reveal the phase separation in crystal structure as changing Co-doping content (x). The samples with x = 0-0.01 are single phase in a tetragonal structure. At higher doping contents (x > 0.01), there is the formation and development of a secondary hexagonal phase. Magnetization measurements at room temperature indicate a coexistence of paramagnetic and weak-ferromagnetic behaviors in BaTi1-xCoxO3 samples with x > 0, while pure BaTiO3 is diamagnetic. Both these properties increase with increasing x. Analyses of X-ray absorption spectra recorded from BaTi1-xCoxO3 for the Co and Ti K-edges indicate the presence of Co2+ and Co3+ ions. They locate in the Ti4+ site of the tetragonal and hexagonal BaTiO3 structures. Particularly, there is a shift of oxidation state from Co2+ to Co3+ when Co-doping content increases. We believe that the paramagnetic nature in BaTi1-xCoxO3 samples is due to isolated Co2+ and Co3+ centers. The addition of Co3+ ions enhances the paramagnetic behavior. Meanwhile, the origin of ferromagnetism is due to lattice defects, which is less influenced by the changes caused by the variation in concentration of Co2+ and Co3+ ions.

  20. Structures, stability, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters: All-electron density functional theory calculations

    International Nuclear Information System (INIS)

    Li, Zhi; Zhao, Zhen

    2017-01-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe_n clusters. Fe_4N and Fe_6N clusters are more stable structures than other considered Fe_nN clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe_3N and Fe_7N clusters is higher. Fe_2N, Fe_4N and Fe_6N clusters have larger magnetic moments compared to other considered Fe_nN (n = 1–7) clusters. It can be seen that the Fe_5 clusters are easier to adsorb a Fe atom while the Fe_4 clusters are easier to adsorb a N atom. The considered Fe_mN clusters prefer to adsorb a Fe atom and larger Fe_mN clusters are easier to grow. - Highlights: • The structural stability of the Fe_4N and Fe_6N clusters is higher. • The chemical stability of the Fe_3N and Fe_7N clusters is higher. • Fe_5 clusters are easier to adsorb a Fe atom while Fe_4 clusters are easier to adsorb a N atom. • Fe_nN clusters prefer to adsorb a Fe atom.

  1. First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Zhang, H.X. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Beijing Key Laboratory of Work Safety Intelligent Monitoring (Beijing University of Posts and Telecommunications), Beijing 100876 (China); Noor, N.A. [Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Saeed, Y. [Department of Physics, Government College University, Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Shakir, Imran [Deanship of scientific research, College of Engineering, King Saud University, P. O. BOX 800, Riyadh 11421 (Saudi Arabia); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

    2015-09-15

    We investigate zinc-blende phase Al{sub 0.75}Mn{sub 0.25}Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange mechanism which is the main source of introducing ferromagnetism in the compounds under investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s–p and p–d exchange constants (N{sub 0}α and N{sub 0}β) are evaluated for understanding bonding and exchange splitting process, respectively. - Highlights: • Spin-polarized DFT investigation Mn-doped AlN, AlP and AlAs is reported. • Structrual and elastic properites are computed for evaluating stability. • mBJLDA used for appropriate treatment of d states of Mn for electronic properties. • Half metallicity, ferromagnetic stability and exchange constants are evaluated.

  2. 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

  3. 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}.

  4. SMARTer for magnetic structure studies

    Indian Academy of Sciences (India)

    Small angle neutron scattering; magnetic structure; Cu(NiFe); CuCo; ... micromagnetism, magnetic clusters embedded in a solid nonmagnetic matrix, mag- .... project. E G R Putra acknowledges the support from IAEA through the ISNS2008.

  5. Electronic structure of silicene

    International Nuclear Information System (INIS)

    Voon, L. C. Lew Yan

    2015-01-01

    In this topical review, we discuss the electronic structure of free-standing silicene by comparing results obtained using different theoretical methods. Silicene is a single atomic layer of silicon similar to graphene. The interest in silicene is the same as for graphene, in being two-dimensional and possessing a Dirac cone. One advantage of silicene is due to its compatibility with current silicon electronics. Both empirical and first-principles techniques have been used to study the electronic properties of silicene. We will provide a brief overview of the parameter space for first-principles calculations. However, since the theory is standard, no extensive discussion will be included. Instead, we will emphasize what empirical methods can provide to such investigations and the current state of these theories. Finally, we will review the properties computed using both types of theories for free-standing silicene, with emphasis on areas where we have contributed. Comparisons to graphene is provided throughout. (topical review)

  6. Electronic band structure, magnetic, transport and thermodynamic properties of In-filled skutterudites InxCo4Sb12

    International Nuclear Information System (INIS)

    Leszczynski, J; Da Ros, V; Lenoir, B; Dauscher, A; Candolfi, C; Masschelein, P; Hejtmanek, J; Kutorasinski, K; Tobola, J; Smith, R I; Stiewe, C; Müller, E

    2013-01-01

    The thermoelectric and thermodynamic properties of polycrystalline In x Co 4 Sb 12 (0.0 ⩽ x ⩽ 0.26) skutterudites were investigated and analysed between 2 and 800 K by means of electrical resistivity, thermopower, thermal conductivity and specific heat measurements. Hall effect, sound velocity and thermal expansion measurements were also made in order to gain insights into the transport and elastic properties of these compounds. The impact of the In filling on the crystal structure as well as the thermal dynamics of the In atoms were tracked down to 4 K using powder neutron diffraction experiments. Analyses of the transport data were compared with the evolution of the electronic band structure with x determined theoretically within the Korringa–Kohn–Rostoker method with the coherent potential approximation. These calculations indicate that In gives rise to a remarkably large p-like density of states located at the conduction band edge. The electrical properties show typical trends of heavily doped semiconductors regardless of the In content. The thermal transport in CoSb 3 is strongly influenced by the presence of In in the voids of the crystal structure resulting in a drop in the lattice thermal conductivity values in the whole temperature range. The low value of the Grüneisen parameter suggests that this decrease mainly originates from enhanced mass-fluctuations and point-defect scattering mechanisms. The highest thermoelectric figure of merit ZT ∼ 1.0 at 750 K was achieved at the maximum In filling fraction, i.e. for x = 0.26. (paper)

  7. Structural, electronic and magnetic properties of layered REB{sub 2}C compounds (RE=Dy, Tm, Lu)

    Energy Technology Data Exchange (ETDEWEB)

    Babizhetskyy, Volodymyr, E-mail: v.babizhetskyy@googlemail.com [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Department of Inorganic Chemistry, Ivan Franko National University of L' viv, Kyryla and Mefodiya Str. 6, UA-79005 Lviv (Ukraine); Simon, Arndt; Hoch, Constantin [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Hiebl, Kurt [Arbeitsgruppe Neue Materialien, Universitaet Wien, Waehringerstrasse 42, A-1090 Wien (Austria); Le Polles, Laurent [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Gautier, Regis, E-mail: rgautier@ensc-rennes.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France); Halet, Jean-Francois, E-mail: halet@univ-rennes1.fr [Sciences Chimiques de Rennes, UMR 6226 CNRS, Ecole Nationale Superieure de Chimie de Rennes, Universite de Rennes 1, Avenue du General Leclerc, F-35042 Rennes Cedex (France)

    2012-07-15

    The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam (a=6.7429(1) A, b=6.7341(1) A, c=3.5890(1) A, Z=4, R1=0.024 (wR2=0.059) for 436 reflections with I{sub o}>2{sigma}(I{sub o})). The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The calculated density of states of LuB{sub 2}C indicates this compound to be metallic. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 K3 T a metamagnetic transition is encountered. The temperature dependence of the electrical resistivity proves the metallic character of the TmB{sub 2}C compound as well as the AFM ordering. - Graphical abstract: The crystal structure of LuB{sub 2}C has been determined from single crystal and powder X-ray diffraction data. It crystallizes in the orthorhombic space group Pbam. The compounds REB{sub 2}C (RE=Y, Tb-Lu) are isotypic. The boron and carbon atoms form infinite, planar two-dimensional nets which alternate with sheets of rare-earth metal atoms. Inside the nonmetal atom nets, a coloring with fused B{sub 2}C{sub 2} rhombuses and B{sub 5}C{sub 2} heptagons is proposed, supported by NMR experiments and density functional theory calculations. The magnetic properties of the isotypic compound TmB{sub 2}C, has been measured in the temperature range 2 K

  8. Structural, electronic and magnetic properties of the series of double perovskites (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Bufaiçal, L., E-mail: lbufaical@ufg.br [Instituto de Física, Universidade Federal de Goiás, 74001-970 Goiânia, GO (Brazil); Adriano, C. [Instituto de Física “Gleb Wataghin”, UNICAMP, 13083-859 Campinas, SP (Brazil); Lora-Serrano, R. [Instituto de Física, Universidade Federal de Uberlândia, 38400-902 Uberlândia, MG (Brazil); Duque, J.G.S. [Núcleo de Física, Universidade Federal de Sergipe, Campus Itabaiana, 49500-000 Itabaiana, SE (Brazil); Mendonça-Ferreira, L. [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-170 Santo André, SP (Brazil); Rojas-Ayala, C.; Baggio-Saitovitch, E.; Bittar, E.M. [Centro Brasileiro de Pesquisas Físicas, 22290-180 Rio de Janeiro, RJ (Brazil); Pagliuso, P.G. [Instituto de Física “Gleb Wataghin”, UNICAMP, 13083-859 Campinas, SP (Brazil)

    2014-04-01

    Polycrystalline samples of the series of double perovskites Sr{sub 2−x}La{sub x}FeIrO{sub 6} were synthesized. Their structural, electronic and magnetic properties were investigated by X-ray powder diffraction, Mössbauer spectroscopy, magnetic susceptibility, heat capacity and electrical resistivity experiments. The compounds crystallize in a monoclinic structure and were fitted in space group P2{sub 1}/n, with a significant degree of Fe/Ir cationic disorder. As in Ca{sub 2−x}La{sub x}FeIrO{sub 6} the Sr-based system seems to evolve from an antiferromagnetic ground state for the end members (x=0.0 and x=2.0) to a ferrimagnetic order in the intermediate regions (x∼1). Since Mössbauer spectra indicate that Fe valence remains 3+ with doping, this tendency of change in the nature of the microscopic interaction could be attributed to Ir valence changes, induced by La{sup 3+} electrical doping. Upon comparing both Ca and Sr series, Sr{sub 2−x}La{sub x}FeIrO{sub 6} is more structurally homogenous and presents higher magnetization and transition temperatures. Magnetic susceptibility measurements at high temperatures on Sr{sub 1.2}La{sub 0.8}FeIrO{sub 6} indicate a very high ferrimagnetic Curie temperature T{sub C}∼700K. For the Sr{sub 2}FeIrO{sub 6} compound, electrical resistivity experiments under applied pressure suggest that this material might be a Mott insulator. - Graphical abstract: The Weiss constant as a function of La doping for the (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6} series, indicating changes in Fe–Ir magnetic coupling on both families. - Highlights: • The double perovskite series (Ca,Sr){sub 2−x}La{sub x}FeIrO{sub 6} were synthesized. • Changes in the Fe-Ir magnetic coupling due to La doping on both series. • Evidence of high T{sub C} on Sr{sub 1.2}La{sub 0.8}FeIrO{sub 6}. • Indication of Mott insulator behavior on Sr{sub 2}FeIrO{sub 6}.

  9. Electronic band structure

    International Nuclear Information System (INIS)

    Grosso, G.

    1986-01-01

    The aim of this chapter is to present, in detail, some theoretical methods used to calculate electronic band structures in crystals. The basic strategies employed to attack the problem of electronic-structure calculations are presented. Successive sections present the basic formulations of the tight-binding, orthogonalized-plane-wave, Green'sfunction, and pseudopotential methods with a discussion of their application to perfect solids. Exemplifications in the case of a few selected problems provide further insight by the author into the physical aspects of the different methods and are a guide to the use of their mathematical techniques. A discussion is offered of completely a priori Hartree-Fock calculations and attempts to extend them. Special aspects of the different methods are also discussed in light of recently published related work

  10. Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

    Science.gov (United States)

    Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

    2018-04-01

    We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

  11. Structural, magnetic and electronic properties of rare earth ternary oxides Li Ln(II) 2 Ln(III)O4

    International Nuclear Information System (INIS)

    Malki, M.

    1987-06-01

    Properties of a new class of rare earth ternary oxides Li Ln(II) 2 Ln(III)O 4 where Ln(II) is a divalent metal (Sr, Eu) and Ln(III) a trivalent rare earth (Eu, Gd, Dy, Er and Y). These orthorhombic compounds (type Li Eu 3 O 4 ) allow the study of many magnetic phenomena and their evolution in function of the nature of Ln(II) and Ln(III): diamagnetic ions Sr 2+ , Y 3+ ; isotrope magnetic ions: Eu 2+ , Gd 3+ and anisotrope magnetic ions Dy 3+ , Er 3+ . Magnetic and electric properties are obtained by classical techniques and from hyperfine interaction by Moessbauer spectroscopy. The possibility to use several Moessbauer resonance (nuclei Eu 151, Gd 155, Dy 161 and Er 166) completes informations obtained by the macroscopic study [fr

  12. The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

    Science.gov (United States)

    Erkisi, A.; Surucu, G.; Deligoz, E.

    2018-03-01

    In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

  13. The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn{sub 2}RuGe inverse Heusler alloy

    Energy Technology Data Exchange (ETDEWEB)

    Song, Ting, E-mail: songting_lzjtu@163.com [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); College of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Sun, Xiao-Wei [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Tian, Jun-Hong [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Wei, Xiao-Ping; Wan, Gui-Xin [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Ma, Qin, E-mail: maqin_lut@yeah.net [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); College of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China)

    2017-04-15

    In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn{sub 2}RuGe in CuHg{sub 2}Ti-type structure in the pressure range of 0–50 GPa. Present calculations predict that Mn{sub 2}RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μ{sub B} per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μ{sub B} and −0.90 μ{sub B}, respectively. In the study of the energy band structures and density of states, Mn{sub 2}RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn{sub 2}RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0–900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn{sub 2}RuZ-type Heusler alloy family.

  14. Spin-resolved magnetic studies of focused ion beam etched nano-sized magnetic structures

    International Nuclear Information System (INIS)

    Li Jian; Rau, Carl

    2005-01-01

    Scanning ion microscopy with polarization analysis (SIMPA) is used to study the spin-resolved surface magnetic structure of nano-sized magnetic systems. SIMPA is utilized for in situ topographic and spin-resolved magnetic domain imaging as well as for focused ion beam (FIB) etching of desired structures in magnetic or non-magnetic systems. Ultra-thin Co films are deposited on surfaces of Si(1 0 0) substrates, and ultra-thin, tri-layered, bct Fe(1 0 0)/Mn/bct Fe(1 0 0) wedged magnetic structures are deposited on fcc Pd(1 0 0) substrates. SIMPA experiments clearly show that ion-induced electrons emitted from magnetic surfaces exhibit non-zero electron spin polarization (ESP), whereas electrons emitted from non-magnetic surfaces such as Si and Pd exhibit zero ESP, which can be used to calibrate sputtering rates in situ. We report on new, spin-resolved magnetic microstructures, such as magnetic 'C' states and magnetic vortices, found at surfaces of FIB patterned magnetic elements. It is found that FIB milling has a negligible effect on surface magnetic domain and domain wall structures. It is demonstrated that SIMPA can evolve into an important and efficient tool to study magnetic domain, domain wall and other structures as well as to perform magnetic depth profiling of magnetic nano-systems to be used in ultra-high density magnetic recording and in magnetic sensors

  15. Runaway electrons and magnetic island confinement

    International Nuclear Information System (INIS)

    Boozer, Allen H.

    2016-01-01

    The breakup of magnetic surfaces is a central feature of ITER planning for the avoidance of damage due to runaway electrons. Rapid thermal quenches, which lead to large accelerating voltages, are thought to be due to magnetic surface breakup. Impurity injection to avoid and to mitigate both halo and runaway electron currents utilizes massive gas injection or shattered pellets. The actual deposition is away from the plasma center, and the breakup of magnetic surfaces is thought to spread the effects of the impurities across the plasma cross section. The breakup of magnetic surfaces would prevent runaway electrons from reaching relativistic energies were it not for the persistence of non-intercepting flux tubes. These are tubes of magnetic field lines that do not intercept the walls. In simulations and in magnetic field models, non-intercepting flux tubes are found to persist near the magnetic axis and in the cores of magnetic islands even when a large scale magnetic surface breakup occurs. As long as a few magnetic surfaces reform before all of the non-intercepting flux tubes dissipate, energetic electrons confined and accelerated in these flux tubes can serve as the seed electrons for a transfer of the overall plasma current from thermal to relativistic carriers. The acceleration of electrons is particularly strong because of the sudden changes in the poloidal flux that naturally occur in a rapid magnetic relaxation. The physics of magnetic islands as non-intercepting flux tubes is studied. Expressions are derived for (1) the size of islands required to confine energetic runaway electrons, (2) the accelerating electric field in an island, (3) the increase or reduction in the size of an island by the runaway electron current, (4) the approximate magnitude of the runaway current in an island, and (5) the time scale for the evolution of an island.

  16. Runaway electrons and magnetic island confinement

    Energy Technology Data Exchange (ETDEWEB)

    Boozer, Allen H., E-mail: ahb17@columbia.edu [Columbia University, New York, New York 10027 (United States)

    2016-08-15

    The breakup of magnetic surfaces is a central feature of ITER planning for the avoidance of damage due to runaway electrons. Rapid thermal quenches, which lead to large accelerating voltages, are thought to be due to magnetic surface breakup. Impurity injection to avoid and to mitigate both halo and runaway electron currents utilizes massive gas injection or shattered pellets. The actual deposition is away from the plasma center, and the breakup of magnetic surfaces is thought to spread the effects of the impurities across the plasma cross section. The breakup of magnetic surfaces would prevent runaway electrons from reaching relativistic energies were it not for the persistence of non-intercepting flux tubes. These are tubes of magnetic field lines that do not intercept the walls. In simulations and in magnetic field models, non-intercepting flux tubes are found to persist near the magnetic axis and in the cores of magnetic islands even when a large scale magnetic surface breakup occurs. As long as a few magnetic surfaces reform before all of the non-intercepting flux tubes dissipate, energetic electrons confined and accelerated in these flux tubes can serve as the seed electrons for a transfer of the overall plasma current from thermal to relativistic carriers. The acceleration of electrons is particularly strong because of the sudden changes in the poloidal flux that naturally occur in a rapid magnetic relaxation. The physics of magnetic islands as non-intercepting flux tubes is studied. Expressions are derived for (1) the size of islands required to confine energetic runaway electrons, (2) the accelerating electric field in an island, (3) the increase or reduction in the size of an island by the runaway electron current, (4) the approximate magnitude of the runaway current in an island, and (5) the time scale for the evolution of an island.

  17. 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.

  18. 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...... 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...... is remarkably sensitive to the angular distribution of injected electrons as well as the overall injection angle. [S0163-1829(99)06619-9]....

  19. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Frois, B.

    1987-01-01

    The search for the appropriate degrees of freedom to describe nuclei is the central focus of nuclear physics today. Therefore the authors explore in this review their current understanding of nuclear structure as defined by electromagnetic data. The precision of the electromagnetic probe allows us to define accurately the limits of present theoretical descriptions. The authors review here a broad range of subjects that have been addressed by recent experiments, from the study of meson exchange currents and single-particle distributions to collective excitations in heavy nuclei. However, they do not discuss elastic magnetic scattering, inelastic excitation of discrete states, or single-nucleon knockout reactions since these reactions were recently reviewed. The principal aim of this review is to offer a fresh perspective on nuclear structure, based on the new generation of electron scattering data presented here and in the above-mentioned articles

  20. 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.......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...... 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...

  1. Effect of (Mn,Cr) co-doping on structural, electronic and magnetic properties of zinc oxide by first-principles studies

    Science.gov (United States)

    Aimouch, D. E.; Meskine, S.; Boukortt, A.; Zaoui, A.

    2018-04-01

    In this study, structural, electronic and magnetic properties of Mn doped (ZnO:Mn) and (Mn,Cr) co-doped zinc oxide (ZnO:(Mn,Cr)) have been calculated with the FP-LAPW method by using the LSDA and LSDA+U approximations. Going through three configurations of Mn,Cr co-doped ZnO corresponding to three different distances between manganese and chromium, we have analyzed that ZnO:(Mn,Cr) system is more stable in its preferred configuration2. The lattice constant of undoped ZnO that has been calculated in this study is in a good agreement with the experimental and theoretical values. It was found to be increased by doping with Mn or (Mn,Cr) impurities. The band structure calculations showed the metallic character of Mn doped and Mn,Cr co-doped ZnO. As results, by using LSDA+U (U = 6eV), we show the half-metallic character of ZnO:Mn and ZnO:Mn,Cr. We present the calculated exchange couplings d-d of Mn doped ZnO which is in a good agreement with the former FPLO calculation data and the magnetization step measurement of the experimental work. The magnetic coupling between neighboring Mn impurities in ZnO is found to be antiferromagnetic. In the case of (Mn,Cr) co-doped ZnO, the magnetic coupling between Mn and Cr impurities is found to be antiferromagnetic for configuration1 and 3, and ferromagnetic for configuration2. Thus, the ferromagnetic coupling is weak in ZnO:Mn. Chromium co-doping greatly enhance the ferromagnetism, especially when using configuration2. At last, we present the 2D and 3D spin-density distribution of ZnO:Mn and ZnO:(Mn,Cr) where the ferromagnetic state in ZnO:(Mn,Cr) comes from the strong p-d and d-d interactions between 2p-O, 3d-Mn and 3d-Cr electrons. The results of our calculations suggest that the co-doping ZnO(Mn, Cr) can be among DMS behavior for spintronic applications.

  2. In situ transmission electron microscopy for magnetic nanostructures

    DEFF Research Database (Denmark)

    Ngo, Duc-The; Kuhn, Luise Theil

    2016-01-01

    Nanomagnetism is a subject of great interest because of both application and fundamental aspects in which understanding of the physical and electromagnetic structure of magnetic nanostructures is essential to explore the magnetic properties. Transmission electron microscopy (TEM) is a powerful tool...... that allows understanding of both physical structure and micromagnetic structure of the thin samples at nanoscale. Among TEM techniques, in situ TEM is the state-of-the-art approach for imaging such structures in dynamic experiments, reconstructing a real-time nanoscale picture of the properties......-structure correlation. This paper aims at reviewing and discussing in situ TEM magnetic imaging studies, including Lorentz microscopy and electron holography in TEM, applied to the research of magnetic nanostructures....

  3. 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....

  4. 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.

  5. 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.

  6. 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

  7. Experimental and theoretical study of the electronic and magnetic structures of Mn1-xCr xAu2

    International Nuclear Information System (INIS)

    Hsu, L.-S.; Murakawa, T.; Fujiwara, H.; Sekiyama, A.; Suga, S.; Imada, S.; Yano, M.; Miyamachi, T.; Higashimichi, H.; Yamaguchi, J.; Funabashi, G.; Yabashi, M.; Ishikawa, T.; Higashiya, A.

    2007-01-01

    X-ray photoemission spectra of Mn 1-x Cr x Au 2 (x = 0, 0.05, and 0.13) are presented and compared with theoretical total and partial density of state (DOS) curves. Site- and spin-decomposed partial DOS and magnetism of these materials are also discussed

  8. The effect of disorder on electronic and magnetic properties of quaternary Heusler alloy CoFeMnSi with LiMgPbSb-type structure

    International Nuclear Information System (INIS)

    Feng, Yu; Chen, Hong; Yuan, Hongkuan; Zhou, Ying; Chen, Xiaorui

    2015-01-01

    Thin films based on Heusler alloy often lost their theoretical predicted ultra-high spin polarization owing to the appearance of disorder. Using the first-principles calculations within density functional theory (DFT), we investigate the effect of disorder including antisite and swap on electronic and magnetic properties of quaternary Heusler alloy CoFeMnSi with LiMgPbSb-type structure. Twelve kinds of antisites and six kinds of swap disorders are proposed and studied comprehensively. In our calculations, Co(Fe)-, Mn(Fe)-, Si(Mn)-antisite and Co–Fe swap disorders are most favorable due to their lowest formation energies. Moreover, the positive binding energies of Co–Fe, Co–Si, Fe–Si and Mn–Si swap disorders with respect to their corresponding antisite disorders indicate that these complex swap disorders are more stable compared with their corresponding isolated antisite disorders. The investigations on density of states (DOS) show that the spin down energy gap of disordered structures suffers contraction and their DOS entirely move towards lower zone. Besides, the 100% spin polarization is maintained in all structures with antisite and swap disorders except for those with Co(Mn)-, Co(Si)-antisite and Co–Mn, Co–Si swap disorders. Therefore, the half-metallicity of quaternary Heusler alloy CoFeMnSi is quite robust against interfering effects such as Si(Mn), Co(Fe) and Co–Fe disorders most possibly formed in the growth. - Highlights: • CoFeMnSi with LiMgPbSb-type structure is found to be a half-metallic ferromagnet. • Si(Mn), Co(Fe), Mn(Fe) antisites and Co–Fe swap disorders are most likely to form. • The half-metallicity of CoFeMnSi is robust against the most possible disorders. • The magnetic moments of the most possible disorders follow the Pauli-Slater rule

  9. 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...

  10. 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 ...

  11. Electrons in a strong magnetic field

    International Nuclear Information System (INIS)

    Itzykson, C.

    1985-05-01

    We first describe the average one-particle spectrum in the presence of a strong magnetic field together with random impurities for a Gaussian distribution, and generalized using a supersymmetric method. We then study the effect of Coulomb interactions on an electron gas in a strong field, within the approximation of a projection on the lowest Landau level. At maximal density (or filling fraction ν equal to unity) the quantum mechanical problem is equivalent to a soluble classical model for a two-dimensional plasma. As ν decreases, more states come into play. Laughlin has guessed the structure of the ground state and its low lying excitations for certain rational values of the filling fraction. A complete proof is however missing, nor is it clear what happens as ν becomes so small that a ''crystalline'' structure becomes favoured. Our presentation shows a link with functions occurring in combinatorics and analytic number theory, which seems not to have been fully exploited

  12. Structural and magnetic stability of Fe2NiSi

    International Nuclear Information System (INIS)

    Gupta, Dinesh C.; Bhat, Idris Hamid; Chauhan, Mamta

    2014-01-01

    Full-potential ab-initio calculations in the stable F-43m phase have been performed to investigate the structural and magnetic properties of Fe 2 NiSi inverse Heusler alloys. The spin magnetic moment distributions show that present material is ferromagnetic in stable F-43m phase. Further, spin resolved electronic structure calculations show that the discrepancy in magnetic moments of Fe-I and Fe-II depend upon the hybridization of Fe with the main group element. It is found that the main group electron concentration is predominantly responsible in establishing the magnetic properties, formation of magnetic moments and the magnetic order for present alloy

  13. Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

    Directory of Open Access Journals (Sweden)

    Muhammady Shibghatullah

    2018-03-01

    Full Text Available We report structural, electronic, and magnetic properties of SrCoO3 in Pm3̅m and P4/mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (μCo are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3̅m space group. We found the value of μCo = 2.56 μB, which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75 is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.

  14. Investigation of the electronic and magnetic structure of thin layer FeTe on Bi{sub 2}Te{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Cornils, Lasse; Manna, Sujit; Kamlapure, Anand; Haenke, Torben; Wiebe, Jens; Wiesendanger, Roland [Department of Physics, University of Hamburg, Hamburg (Germany); Hu, Jin; Mao, Zhiqiang [Department of Physics, Tulane University, New Orleans (United States); Brummerstedt Iversen, Bo; Hofmann, Philip [Interdisciplinary Nanoscience Center iNANO, Aarhus University (Denmark)

    2016-07-01

    The surprising discovery of Fe based superconductors in 2008 lead to a big effort in finding new materials with very high critical temperatures. One good example are Fe-chalcogenides. Although the parent compound FeTe is not superconducting, the situation changes drastically on interfacing the material with other substrates. Recently He and coworkers found zero resistance at the interface of Bi{sub 2}Te{sub 3} films grown on bulk FeTe, which showed a transition temperature of 12 K. In this talk we present our latest results on our investigation of the electronic and magnetic nature of epitaxially grown FeTe thin films on the topological insulator Bi{sub 2}Te{sub 3} using spin-polarized scanning tunneling microscopy and spectroscopy. Up to several monolayers of FeTe, an antiferromagnetic structure similar to the one observed on its bulk compound FeTe was clearly visible. Surprisingly we found a gap around the Fermi level indicating proximity to superconductivity in coexistence with magnetism on the nanoscale.

  15. Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.

    Science.gov (United States)

    Wang, Xiaotian; Khachai, Houari; Khenata, Rabah; Yuan, Hongkuan; Wang, Liying; Wang, Wenhong; Bouhemadou, Abdelmadjid; Hao, Liyu; Dai, Xuefang; Guo, Ruikang; Liu, Guodong; Cheng, Zhenxiang

    2017-11-23

    In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t  = Z t  - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

  16. Electronic structure of the dilute magnetic semiconductor G a1 -xM nxP from hard x-ray photoelectron spectroscopy and angle-resolved photoemission

    Science.gov (United States)

    Keqi, A.; Gehlmann, M.; Conti, G.; Nemšák, S.; Rattanachata, A.; Minár, J.; Plucinski, L.; Rault, J. E.; Rueff, J. P.; Scarpulla, M.; Hategan, M.; Pálsson, G. K.; Conlon, C.; Eiteneer, D.; Saw, A. Y.; Gray, A. X.; Kobayashi, K.; Ueda, S.; Dubon, O. D.; Schneider, C. M.; Fadley, C. S.

    2018-04-01

    We have investigated the electronic structure of the dilute magnetic semiconductor (DMS) G a0.98M n0.02P and compared it to that of an undoped GaP reference sample, using hard x-ray photoelectron spectroscopy (HXPS) and hard x-ray angle-resolved photoemission spectroscopy (HARPES) at energies of about 3 keV. We present experimental data, as well as theoretical calculations, to understand the role of the Mn dopant in the emergence of ferromagnetism in this material. Both core-level spectra and angle-resolved or angle-integrated valence spectra are discussed. In particular, the HARPES experimental data are compared to free-electron final-state model calculations and to more accurate one-step photoemission theory. The experimental results show differences between G a0.98M n0.02P and GaP in both angle-resolved and angle-integrated valence spectra. The G a0.98M n0.02P bands are broadened due to the presence of Mn impurities that disturb the long-range translational order of the host GaP crystal. Mn-induced changes of the electronic structure are observed over the entire valence band range, including the presence of a distinct impurity band close to the valence-band maximum of the DMS. These experimental results are in good agreement with the one-step photoemission calculations and a prior HARPES study of G a0.97M n0.03As and GaAs [Gray et al., Nat. Mater. 11, 957 (2012), 10.1038/nmat3450], demonstrating the strong similarity between these two materials. The Mn 2 p and 3 s core-level spectra also reveal an essentially identical state in doping both GaAs and GaP.

  17. Magnetic structures: neutron diffraction studies

    International Nuclear Information System (INIS)

    Bouree-Vigneron, F.

    1990-01-01

    Neutron diffraction is often an unequivocal method for determining magnetic structures. Here we present some typical examples, stressing the sequence through experiments, data analysis, interpretation and modelisation. Two series of compounds are chosen: Tb Ni 2 Ge 2 and RBe 13 (R = Gd, Tb, Dy, Ho, Er). Depending on the nature of the elements, the magnetic structures produced can be commensurate, incommensurate or even show a transition between two such phases as a function of temperature. A model, taking magnetic exchange and anisotropy into account, will be presented in the case of commensurate-incommensurate magnetic transitions in RBe 13

  18. Nanostructured electronic and magnetic materials

    Indian Academy of Sciences (India)

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

    and magnetic materials are provided. Advantages of nanocrystalline magnetic mate- rials in the context of ... 2.2 Phosphors for high definition TV. Better resolution of television screens could be ..... materials and that of preparing nanoparticles. This will remain a challenge for the future if nanomaterials are to be competitive.

  19. Electron Dynamics in a Subproton-Gyroscale Magnetic Hole

    Science.gov (United States)

    Gershman, Daniel J.; Dorelli, John C.; Vinas, Adolfo F.; Avanov, Levon A.; Gliese, Ulrik B.; Barrie, Alexander C.; Coffey, Victoria; Chandler, Michael; Dickson, Charles; MacDonald, Elizabeth A.; hide

    2016-01-01

    Magnetic holes are ubiquitous in space plasmas, occurring in the solar wind, downstream of planetary bow shocks, and inside the magnetosphere. Recently, kinetic-scale magnetic holes have been observed near Earth's central plasma sheet. The Fast Plasma Investigation on NASA's Magnetospheric Multiscale (MMS) mission enables measurement of both ions and electrons with 2 orders of magnitude increased temporal resolution over previous magnetospheric instruments. Here we present data from MMS taken in Earth's nightside plasma sheet and use high-resolution particle and magnetometer data to characterize the structure of a subproton-scale magnetic hole. Electrons with gyroradii above the thermal gyroradius but below the current layer thickness carry a current sufficient to account for a 10-20 depression in magnetic field magnitude. These observations suggest that the size and magnetic depth of kinetic-scale magnetic holes is strongly dependent on the background plasma conditions.

  20. Electron-nuclear magnetic resonance in the inverted state

    International Nuclear Information System (INIS)

    Ignatchenko, V.A.; Tsifrinovich, V.I.

    1975-01-01

    The paper considers the susceptibility of the electron-nucleus system of a ferromagnet when nuclear magnetization is inverted with respect to the hyperfine field direction. The inverted state is a situation in which nuclear magnetization is turned through π relative to its equilibrium orientation, whereas electron magnetization is in an equilibrium state with respect to an external magnetic field. The consideration is carried out for a thin plate magnetized in its plane. Amplification of a weak radiofrequency signal can be attained under the fulfilment of an additional inequality relating the interaction frequency with electron and nuclear relaxation parameters. The gain may exceed the gain for an inverted nuclear system in magnetically disordered substances. In the range of strong interaction between the frequencies of ferromagnetic (FMR) and nuclear magnetic (NMR) resonances the electron-nuclear magnetic resonance (ENMR) spectrum possesses a fine structure which is inverse to that obtained for the ENMR spectrum in a normal state. The inverted state ENMR line shape is analysed in detail for the case of so weak HF fields that the relaxation conditions may be regarded as stationary. The initial (linear) stages of a forced transient process arising in an electron-nuclear system under the effect of a strong HF field are briefly analysed

  1. Magnetic energy analyser for slow electrons

    International Nuclear Information System (INIS)

    Limberg, W.

    1974-08-01

    A differential spectrometer with high time and energy resolution has been developed using the principle of energy analysis with a longitudinal homogeneous magnetic field. This way it is possible to measure the energy distribution of low energy electrons (eV-range) in the presence of high energy electrons without distortions by secondary electrons. The functioning and application of the analyzer is demonstrated by measuring the energy distributions of slow electrons emitted by a filament. (orig.) [de

  2. Structural, magnetic, electronic and optical properties of PuC and PuC{sub 0.75}: A hybrid density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Rong [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); College of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing 400074 (China); Tang, Bin [School of Business Administration, Chongqing City Management College, Chongqing 401331 (China); Gao, Tao, E-mail: gaotao@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Ao, BingYun, E-mail: aobingyun@caep.cn [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China)

    2016-05-15

    We perform first principles calculations to investigate the structural, magnetic, electronic and optical properties of PuC and PuC{sub 0.75}. Furthermore, we examine the influence of carbon non-stoichiometry on plutonium monocarbide. For the treatment of strongly correlated electrons, the hybrid density functionals like PBE0, Fock-0.25 are used and we compare the results with the generalized gradient approximation (GGA), local density approximation (LDA), LDA + U and experimental ones. The optimized lattice constant a{sub 0} = 4.961 Å for PuC in the Fock-0.25 scheme is the most close to the experimental data. The ground states of PuC and PuC{sub 0.75} are found to be anti-ferromagnetic. Our results indicate that additional removal of a C atom make lattice contract and new DOS peak appear in the near-Fermi region. We also compute and compare the optical properties of PuC and PuC{sub 0.75}. The difference in optical properties between PuC and PuC{sub 0.75} should also be the influence of carbon vacancies.

  3. Magnetic fluctuations and heavy electron superconductivity

    International Nuclear Information System (INIS)

    Norman, M.R.

    1988-01-01

    A magnetic fluctuation self-energy based on neutron scattering data is used to calculate mass renormalizations, and superconducting critical temperatures and order parameters, for various heavy electron metals

  4. Electronic structure of spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Saha-Dasgupta, Tanusri

    2016-04-15

    Highlights: • We review the theoretical modeling of quantum spin systems. • We apply the Nth order muffin-tin orbital electronic structure method. • The method shows the importance of chemistry in the modeling. • CuTe{sub 2}O{sub 5} showed a 2-dimensional coupled spin dimer behavior. • Ti substituted Zn{sub 2}VO(PO{sub 4}){sub 2} showed spin gap behavior. - Abstract: Low-dimensional quantum spin systems, characterized by their unconventional magnetic properties, have attracted much attention. Synthesis of materials appropriate to various classes within these systems has made this field very attractive and a site of many activities. The experimental results like susceptibility data are fitted with the theoretical model to derive the underlying spin Hamiltonian. However, often such a fitting procedure which requires correct guess of the assumed spin Hamiltonian leads to ambiguity in deciding the representative model. In this review article, we will describe how electronic structure calculation within the framework of Nth order muffin-tin orbital (NMTO) based Wannier function technique can be utilized to identify the underlying spin model for a large number of such compounds. We will show examples from compounds belonging to vanadates and cuprates.

  5. 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...

  6. Electron spin resonance analysis of magnetic structures in La2/3Ca1/3MnO3

    International Nuclear Information System (INIS)

    Ding Tao; Zheng Weitao; Zang Jianfeng; Tian Hongwei; Zheng Bing; Wang Xin; Yu Shansheng; Wang Yuming

    2005-01-01

    Measurements of electron spin resonance (ESR) of La 2/3 Ca 1/3 MnO 3 (LCMO) in the ferromagnetic and paramagnetic phases were carried out. Phase transition and temperature dependence of the peak-to-peak ESR linewidth were determined. The transition temperature between ferromagnetic and paramagnetic phases was observed at 265 K. A prominent increase of the peak-to-peak linewidth with decreasing temperature below T c was observed. Using the dynamic scale theory and block spin transformation in critical phenomenon, the quantitative calculation of peak-to-peak linewidth at near T c was made, which was in good agreement with the experimental data. It was believed that the long interactions between the ferromagnetic microregions for LCMO played a key role in determining the ESR linewidth

  7. Magnetism in heavy-electron metals

    International Nuclear Information System (INIS)

    Ott, H.R.

    1997-01-01

    Originally it was believed that the presence of heavy-mass charge carriers at low temperatures in some special rare-earth or actinide compounds was simply the result of a suppression of magnetic order in these materials. Various experiments reveal, however, that magnetic order may occur from a heavy-electron state or that a heavy-electron state may also develop within a magnetically ordered materix. It turned out that pure compounds without any sign of a cooperative phase transition down to very low temperatures are rare but examples are known where microscopic experimental probes give evidence for strong magnetic correlations involving moments of much reduced magnitude (≤ 0.1μ Β ) in such cases. It apperas that electronic and magnetic inhomogeneities, both in real and reciprocal space occur which are not simply the result of chemical inhomogeneities. Long range magnetic order among strongly reduced magnetic moments seems to be a particular feature of some heavy-electron materials. Other examples show, that disorder may lead to a suppression of cooperative phase transitions and both macroscopic and microscopic physical properties indicate that conservative model calculations are not sufficient to describe the experimental observations. The main difficulty is to find a suitable theoretical approach that considers the various interactions of similar strength on an equal footing. Different examples of these various features are demonstrated and discussed. (au)

  8. Fabrication and properties of submicrometer structures of magnetic materials

    International Nuclear Information System (INIS)

    Martin, J.I.; Velez, M.; Nogues, J.; Schuller, I.K.

    1998-01-01

    The method of electron beam lithography is described. This technique allows to fabricate well defined submicrometer structures of magnetic materials, that are suitable to show and study interesting physical properties by transport measurements either in Superconductivity or in Magnetism. In particular, using these structures, we have analyzed pinning effects of the vortex lattice in superconductors and magnetization reversal processes in magnetic materials. (Author) 15 refs

  9. Electronic and magnetic structures of Fe{sub 3}O{sub 4} ferrimagnetic investigated by first principle, mean field and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-03-15

    Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe{sub 3}O{sub 4}. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe–Fe in Fe{sub 3}O{sub 4} are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, m{sub Fe} in Fe{sub 3}O{sub 4} is given up to seventh order series in (1/k{sub B}T). The Néel temperature T{sub N} is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations, based on DFT approach and FLAPW are used to study the electronic properties of Fe{sub 3}O{sub 4}. • Magnetic moments of Fe{sub 1} and Fe{sub 2} are estimated to −/+3.44 µ{sub B}. • HTSE method is used to calculate the Néel temperature of Fe{sub 3}O{sub 4}.

  10. Effect of the edge type and strain on the structural, electronic and magnetic properties of the BNRs.

    Science.gov (United States)

    Bhattacharyya, Swastibrata; Kawazoe, Yoshiyuki; Singhl, Abhishek K

    2012-03-01

    We present the effect of edge structures on the edge energy and stress of BN nanoribbons. Ab initio density functional calculations show that the armchair edge is lower in energy than the zigzag edge by 0.43 eV/angstrom. Both types of the edges are under the compressive stress. The zigzag edges are mechanically more stable than the armchair edges. Based on the calculated edge energies, the equilibrium shape of the BN flakes are found to be regular hexagonal, and dominated by the armchair edges. The zigzag ribbons are found to be half-metallic, whereas the armchair ribbons are semiconducting.

  11. Microwave absorption enhancement, magnetic coupling and ab initio electronic structure of monodispersed (Mn1-xCox)3O4 nanoparticles

    Science.gov (United States)

    Zhao, Pengfei; Liang, Chongyun; Gong, Xiwen; Gao, Ran; Liu, Jiwei; Wang, Min; Che, Renchao

    2013-08-01

    Monodispersed manganese oxide (Mn1-xCox)3O4 (0 nanoparticles, less than 10 nm size, are respectively synthesized via a facile thermolysis method at a rather low temperature, ranging from 90 to 100 °C, without any inertia gas for protection. The influences of the Co dopant content on the critical reaction temperature required for the nanoparticle formation, electronic band structures, magnetic properties, and the microwave absorption capability of (Mn1-xCox)3O4 are comprehensively investigated by means of both experimental and theoretical approaches including powder X-ray diffraction (XRD), electron energy loss spectroscopy (EELS), super conductivity quantum interference device (SQUID) examination, and first-principle simulations. Co is successfully doped into the Mn atomic sites of the (Mn1-xCox)3O4 lattice, which is further confirmed by EELS data acquired from one individual nanoparticle. Therefore, continuous solid solutions of well-crystallized (Mn1-xCox)3O4 products are achieved without any impurity phase or phase separation. With increases in the Co dopant concentration x from 0 to 0.5, the lattice parameters change systemically, where the overall saturation magnetization at 30 K increases due to the more intense coupling of the 3d electrons between Mn and Co, as revealed by simulations. The microwave absorption properties of the (Mn1-xCox)3O4 nanoparticles are examined between 2 and 18 GHz. The maximum absorption peak -11.0 dB of the x = 0 sample is enhanced to -11.5 dB for x = 0.2, -12.7 dB for x = 0.25, -15.6 dB for x = 0.33, and -24.0 dB for x = 0.5 respectively, suggesting the Co doping effects. Our results might provide novel insights into the understanding of the influences of metallic ion doping on the electromagnetic properties of metallic oxide nanomaterials.Monodispersed manganese oxide (Mn1-xCox)3O4 (0 nanoparticles, less than 10 nm size, are respectively synthesized via a facile thermolysis method at a rather low temperature, ranging from 90 to

  12. Electronic, magnetic, and optical materials

    CERN Document Server

    Fulay, Pradeep

    2013-01-01

    Technological aspects of ferroelectric, piezoelectric and pyroelectric materials are discussed in detail, in a way that should allow the reader to select an optimal material for a particular application. The basics of magnetostatics are described clearly, as are a wide range of magnetic properties of materials … .-Tony Harker, Department of Physics and Astronomy, University College London

  13. Electronic structure of semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Herman, F

    1983-02-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered.

  14. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  15. Electronic and magnetic properties of intermetallic compound YCo5

    International Nuclear Information System (INIS)

    Zhang, G.W.; Feng, Y.P.; Ong, C.K.

    1998-01-01

    The electronic and magnetic properties of the intermetallic compound YCo 5 have been studied using density functional theory with the local spin density approximation. The calculated magnetic moments of Y, Co(2c) and Co(3g) are -0.61, 1.68 and 2.04 μ B , respectively, and the total magnetic moment is about 8.87 μ B per formula unit, which agrees well with the previous experimental results. The dependence of the magnetic moments of Y, Co(2c) and Co(3g) on the lattice spacing has been investigated. The local electronic structure of Y, Co(2c) and Co(3g) are discussed in detail. The local magnetic susceptibilities of Y, Co(2c) and Co(3g) are calculated. Based on our results, YCo 5 was found to have characteristic of a strong ferromagnet. (orig.)

  16. 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

  17. 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.

  18. Electronic, electrical and magnetic ceramics synthesis and characterization

    International Nuclear Information System (INIS)

    Calix, V.S.; Saligan, P.P.; Naval, P.C.

    1989-01-01

    This paper describes the research and development activities of the Philippine Nuclear Research Institute (PNRI) on the synthesis and characterization of soft and hard ferrites and some beta alumina type superionic conductor materials. XRD, XRF and Moessbauer effect spectrometry are used to determine the structure phases, compositions and some magnetic properties of the materials. Effects of composition and preparation methods on the bulk electronic and magnetic properties are also discussed. (Auth.). 6 figs.; 3 tabs

  19. Plated lamination structures for integrated magnetic devices

    Science.gov (United States)

    Webb, Bucknell C.

    2014-06-17

    Semiconductor integrated magnetic devices such as inductors, transformers, etc., having laminated magnetic-insulator stack structures are provided, wherein the laminated magnetic-insulator stack structures are formed using electroplating techniques. For example, an integrated laminated magnetic device includes a multilayer stack structure having alternating magnetic and insulating layers formed on a substrate, wherein each magnetic layer in the multilayer stack structure is separated from another magnetic layer in the multilayer stack structure by an insulating layer, and a local shorting structure to electrically connect each magnetic layer in the multilayer stack structure to an underlying magnetic layer in the multilayer stack structure to facilitate electroplating of the magnetic layers using an underlying conductive layer (magnetic or seed layer) in the stack as an electrical cathode/anode for each electroplated magnetic layer in the stack structure.

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

    International Nuclear Information System (INIS)

    Shi, Li Bin; Wang, Yong Ping; Dong, Hai Kuan

    2015-01-01

    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

  1. The Livermore Free-Electron Laser Program Magnet Test Laboratory

    International Nuclear Information System (INIS)

    Burns, M.J.; Kulke, B.; Deis, G.A.; Frye, R.W.; Kallman, J.S.; Ollis, C.W.; Tyler, G.C.; Van Maren, R.D.; Weiss, W.C.

    1987-01-01

    The Lawrence Livermore National Laboratory (LLNL) Free-Electron Laser Program Magnet Test Laboratory supports the ongoing development of the Induction Linac Free Electron Laser (IFEL) and uses magnetic field measurement systems that are useful in the testing of long periodic magnetic structures, electron-beam transport magnets, and spectrometer magnets. The major systems described include two computer-controlled, three-axis Hall probe-and-search coil transports with computer-controlled data acquisition; a unique, automated-search coil system used to detect very small inaccuracies in wiggler fields; a nuclear magnetic resonance (NMR)-based Hall probe-calibration facility; and a high-current DC ion source using heavy ions of variable momentum to model the transport of high-energy electrons. Additionally, a high-precision electron-beam-position monitor for use within long wigglers that has a positional resolution of less than 100 μm is under development in the laboratory and will be discussed briefly. Data transfer to LLNL's central computing facility and on-line graphics enable us to analyze large data sets quickly. 3 refs

  2. Electronic and magnetic properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

  3. Electronic and magnetic properties of 3d transition metal-doped strontium clusters: Prospective magnetic superatoms

    International Nuclear Information System (INIS)

    Chauhan, Vikas; Sen, Prasenjit

    2013-01-01

    Highlights: • Structural, electronic and magnetic properties of TM-Sr clusters are studied using DFT methods. • CrSr 9 and MnSr 10 have enhanced stability in the CrSr n and MnSrn series. • These two clusters behave as magnetic superatoms. • A qualitative understanding of the magnetic coupling between two superatom units is offered. • Reactivity of these superatoms to molecular oxygen also studied. - Abstract: Structural, electronic and magnetic properties of 3d transition metal doped strontium clusters are studied using first-principles electronic structure methods based on density functional theory. Clusters with enhanced kinetic and thermodynamic stability are identified by studying their hardness, second order energy difference and adiabatic spin excitation energy. CrSr 9 and MnSr 10 are found to have enhanced stability. They retain their structural identities in assemblies, and are classified as magnetic superatoms. A qualitative understanding of the magnetic coupling between two cluster units is arrived at. Reactivity of these superatoms with O 2 molecule is also studied. Prospects for using these magnetic superatoms in applications are discussed

  4. 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.

  5. Magnetic circular dichroism in electron microscopy

    Czech Academy of Sciences Publication Activity Database

    Rusz, Ján; Novák, Pavel; Rubino, S.; Hébert, C.; Schattschneider, P.

    2008-01-01

    Roč. 113, č. 1 (2008), s. 599-604 ISSN 0587-4246. [CSMAG'07. Košice, 09.07.2007-12.07.2007] EU Projects: European Commission(XE) 508971 - CHIRALTEM Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetic circular dichroism * electron microscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.321, year: 2008

  6. Structural design of DEALS magnet

    International Nuclear Information System (INIS)

    Bezler, P.; Hsieh, S.Y.; Balderes, T.; Brown, T.; Bundy, J.

    1979-01-01

    A design for the extraneous magnet structure to support all the magnet loads was developed. The structure consists of two demountable structural systems designed to support the in-plane and out-of-plane loads, respectively. The in-plane loads are resisted by a cold central bucking cylinder and pin connected, plate-beam structural members following the outer periphery of each coil. The out-of-plane, torsional loads are resisted by the concerted action of the central bucking column and a continuous plate structure interconnecting all the coils. The adequacy of the structures were assessed by application of finite element analysis methods. The design study proved the feasibility of resisting the magnetic loadings with a demountable support structure extraneous to the superconducting coil. The resulting magnet system, although estimated to be higher in cost than a continuous coil, incorporates a means for complete coil replacement in a time scale commensurate with conventional nuclear power plant repairs and without the dismantling of the toroidal blanket and plasma shell systems

  7. Observations of electron vortex magnetic holes and related wave-particle interactions in the turbulent magnetosheath

    Science.gov (United States)

    Huang, S.; Sahraoui, F.; Yuan, Z.; He, J.; Zhao, J.; Du, J.; Le Contel, O.; Wang, X.; Deng, X.; Fu, H.; Zhou, M.; Shi, Q.; Breuillard, H.; Pang, Y.; Yu, X.; Wang, D.

    2017-12-01

    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 of the magnetic hole and a peak in the outer region of the magnetic hole. There is an enhancement in the perpendicular electron fluxes at 90° pitch angles inside the magnetic hole, implying that the electrons are trapped within it. The variations of the electron velocity components Vem and Ven suggest that an electron vortex is formed by trapping electrons inside the magnetic hole in the circular cross-section. 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. We perform a statistically study using high time solution data from the MMS mission. The magnetic holes with short duration (i.e., < 0.5 s) have their cross section smaller than the ion gyro-radius. Superposed epoch analysis of all events reveals that an increase in the electron density and total temperature, significantly increase (resp. decrease) the electron perpendicular (resp. parallel) temperature, and an electron vortex inside the holes. Electron fluxes at 90° pitch angles with selective energies increase in the KSMHs, are trapped inside KSMHs and form the electron vortex due to their collective motion. All these features are consistent with the electron vortex magnetic holes obtained in 2D and 3D particle-in-cell simulations, indicating that the observed the magnetic holes seem to be best explained as electron vortex magnetic holes. It is furthermore shown that the magnetic holes are likely to heat and accelerate the electrons. We also investigate the coupling between whistler waves and electron vortex magnetic holes. These whistler waves can be locally generated inside electron

  8. Magnetized relativistic electron-ion plasma expansion

    Science.gov (United States)

    Benkhelifa, El-Amine; Djebli, Mourad

    2016-03-01

    The dynamics of relativistic laser-produced plasma expansion across a transverse magnetic field is investigated. Based on a one dimensional two-fluid model that includes pressure, enthalpy, and rest mass energy, the expansion is studied in the limit of λD (Debye length) ≤RL (Larmor radius) for magnetized electrons and ions. Numerical investigation conducted for a quasi-neutral plasma showed that the σ parameter describing the initial plasma magnetization, and the plasma β parameter, which is the ratio of kinetic to magnetic pressure are the key parameters governing the expansion dynamics. For σ ≪ 1, ion's front shows oscillations associated to the break-down of quasi-neutrality. This is due to the strong constraining effect and confinement of the magnetic field, which acts as a retarding medium slowing the plasma expansion.

  9. Nonlinear electron transport in magnetized laser plasmas

    International Nuclear Information System (INIS)

    Kho, T.H.; Haines, M.G.

    1986-01-01

    Electron transport in a magnetized plasma heated by inverse bremsstrahlung is studied numerically using a nonlinear Fokker--Planck model with self-consistent E and B fields. The numerical scheme is described. Nonlocal transport is found to alter many of the transport coefficients derived from linear transport theory, in particular, the Nernst and Righi--Leduc effects, in addition to the perpendicular heat flux q/sub perpendicular/, are substantially reduced near critical surface. The magnetic field, however, remains strongly coupled to the nonlinear q/sub perpendicular/ and, as has been found in hydrosimulations, convective amplification of the magnetic field occurs in the overdense plasma

  10. Magnetic properties of confined electron gas

    International Nuclear Information System (INIS)

    Felicio, J.R.D. de.

    1977-04-01

    The effects of confinement by a two or three-dimensional harmonic potential on the magnetic properties of a free electron gas are investigated using the grand-canonical ensemble framework. At high temperatures an extension of Darwin's, Felderhof and Raval's works is made taking into account spin effects at low temperature. A comprehensive description of the magnetic properties of a free electron gas is given. The system is regarded as finite, but the boundary condition psi=0 is not introduced. The limits of weak and strong confinement are also analysed [pt

  11. 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

  12. THE POSSIBLE ROLE OF CORONAL STREAMERS AS MAGNETICALLY CLOSED STRUCTURES IN SHOCK-INDUCED ENERGETIC ELECTRONS AND METRIC TYPE II RADIO BURSTS

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Xiangliang; Chen, Yao; Feng, Shiwei; Wang, Bing; Du, Guohui [Shandong Provincial Key Laboratory of Optical Astronomy and Solar-Terrestrial Environment, and Institute of Space Sciences, Shandong University, Weihai, Shandong 264209 (China); Guo, Fan [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Li, Gang, E-mail: yaochen@sdu.edu.cn [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States)

    2015-01-10

    Two solar type II radio bursts, separated by ∼24 hr in time, are examined together. Both events are associated with coronal mass ejections (CMEs) erupting from the same active region (NOAA 11176) beneath a well-observed helmet streamer. We find that the type II emissions in both events ended once the CME/shock fronts passed the white-light streamer tip, which is presumably the magnetic cusp of the streamer. This leads us to conjecture that the closed magnetic arcades of the streamer may play a role in electron acceleration and type II excitation at coronal shocks. To examine such a conjecture, we conduct a test-particle simulation for electron dynamics within a large-scale partially closed streamer magnetic configuration swept by a coronal shock. We find that the closed field lines play the role of an electron trap via which the electrons are sent back to the shock front multiple times and therefore accelerated to high energies by the shock. Electrons with an initial energy of 300 eV can be accelerated to tens of keV concentrating at the loop apex close to the shock front with a counter-streaming distribution at most locations. These electrons are energetic enough to excite Langmuir waves and radio bursts. Considering the fact that most solar eruptions originate from closed field regions, we suggest that the scenario may be important for the generation of more metric type IIs. This study also provides an explanation of the general ending frequencies of metric type IIs at or above 20-30 MHz and the disconnection issue between metric and interplanetary type IIs.

  13. First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

    Science.gov (United States)

    Li, Cheng-Gang; Zhang, Jie; Zhang, Wu-Qin; Tang, Ya-Nan; Ren, Bao-Zeng; Hu, Yan-Fei

    2017-12-13

    The structural, electronic and magnetic properties of the (FeC) n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.

  14. Magnetic coupling at perovskite and rock-salt structured interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Matvejeff, M., E-mail: mikko.matvejeff@picosun.com [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, 277-8581 Chiba (Japan); Department of Chemistry, Aalto University, Kemistintie 1, 02150 Espoo (Finland); Ahvenniemi, E. [Department of Chemistry, Aalto University, Kemistintie 1, 02150 Espoo (Finland); Takahashi, R.; Lippmaa, M. [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, 277-8581 Chiba (Japan)

    2015-10-05

    We study magnetic coupling between hole-doped manganite layers separated by either a perovskite or a rock-salt barrier of variable thickness. Both the type and the quality of the interface have a strong impact on the minimum critical barrier thickness where the manganite layers become magnetically decoupled. A rock-salt barrier layer only 1 unit cell (0.5 nm) thick remains insulating and is able to magnetically de-couple the electrode layers. The technique can therefore be used for developing high-performance planar oxide electronic devices such as magnetic tunnel junctions and quantum well structures that depend on magnetically and electronically sharp heterointerfaces.

  15. Iterative reconstruction of magnetic induction using Lorentz transmission electron tomography

    International Nuclear Information System (INIS)

    Phatak, C.; Gürsoy, D.

    2015-01-01

    Intense ongoing research on complex nanomagnetic structures requires a fundamental understanding of the 3D magnetization and the stray fields around the nano-objects. 3D visualization of such fields offers the best way to achieve this. Lorentz transmission electron microscopy provides a suitable combination of high resolution and ability to quantitatively visualize the magnetization vectors using phase retrieval methods. In this paper, we present a formalism to represent the magnetic phase shift of electrons as a Radon transform of the magnetic induction of the sample. Using this formalism, we then present the application of common tomographic methods particularly the iterative methods, to reconstruct the 3D components of the vector field. We present an analysis of the effect of missing wedge and the limited angular sampling as well as reconstruction of complex 3D magnetization in a nanowire using simulations. - Highlights: • We present a formalism to represent electron-optical magnetic phase shift as a Radon transform of the 3D magnetic induction of the nano-object. • We have analyzed four different tomographic reconstruction methods for vectorial data reconstruction. • Reconstruction methods were tested for varying experimental limitations such as limited tilt range and limited angular sampling. • The analysis showed that Gridrec and SIRT methods performed better with lower errors than other reconstruction methods

  16. Chiral magnetism of magnetic adatoms generated by Rashba electrons

    Science.gov (United States)

    Bouaziz, Juba; dos Santos Dias, Manuel; Ziane, Abdelhamid; Benakki, Mouloud; Blügel, Stefan; Lounis, Samir

    2017-02-01

    We investigate long-range chiral magnetic interactions among adatoms mediated by surface states spin-splitted by spin-orbit coupling. Using the Rashba model, the tensor of exchange interactions is extracted wherein a thepseudo-dipolar interaction is found, in addition to the usual isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction. We find that, despite the latter interaction, collinear magnetic states can still be stabilized by the pseudo-dipolar interaction. The interadatom distance controls the strength of these terms, which we exploit to design chiral magnetism in Fe nanostructures deposited on a Au(111) surface. We demonstrate that these magnetic interactions are related to superpositions of the out-of-plane and in-plane components of the skyrmionic magnetic waves induced by the adatoms in the surrounding electron gas. We show that, even if the interatomic distance is large, the size and shape of the nanostructures dramatically impacts on the strength of the magnetic interactions, thereby affecting the magnetic ground state. We also derive an appealing connection between the isotropic exchange interaction and the Dzyaloshinskii-Moriya interaction, which relates the latter to the first-order change of the former with respect to spin-orbit coupling. This implies that the chirality defined by the direction of the Dzyaloshinskii-Moriya vector is driven by the variation of the isotropic exchange interaction due to the spin-orbit interaction.

  17. Electronic Structure of Eu6C60

    Institute of Scientific and Technical Information of China (English)

    WANG Xiao-Xiong; LI Hong-Nian; XU Ya-Bo; WANG Peng; ZHANG Wen-Hua; XU Fa-Qiang

    2009-01-01

    We study the valence band of Eu-intercalated C60 by synchrotron radiation photoelectron spectroscopy to un-derstand the ferromagnetism (FM) and the giant magnetoresistance (GMR) of Eu6C60. The results reveal the semiconducting property and the remarkable 5d6s-π hybridization. Eu-C60 bonding has both ionic and covalent contributions. No more than half the 5d6s electrons transfer from Eu to the LUMO derived band of C60, and the LUMO+1 derived band is not filled. The remaining valence electrons of Eu, together with some π (LUMO, HOMO and HOMO-1) electrons, constitute the covalent bond. The electronic structure implies that the magnetic coupling in Eu6C60 should be through the intra-atomic f-sd exchange and the medium of the π electrons. The possibility of the GMR being tunnelling magnetoresistance is ruled out.

  18. Electronics for Piezoelectric Smart Structures

    Science.gov (United States)

    Warkentin, D. J.; Tani, J.

    1997-01-01

    This paper briefly presents work addressing some of the basic considerations for the electronic components used in smart structures incorporating piezoelectric elements. After general remarks on the application of piezoelectric elements to the problem of structural vibration control, three main topics are described. Work to date on the development of techniques for embedding electronic components within structural parts is presented, followed by a description of the power flow and dissipation requirements of those components. Finally current work on the development of electronic circuits for use in an 'active wall' for acoustic noise is introduced.

  19. Electronic structure of Pu carbides: photoelectron spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Gouder, T.; Havela, L.; Shick, Alexander; Huber, F.

    2008-01-01

    Roč. 403, č. 5-9 (2008), s. 852-853 ISSN 0921-4526 R&D Projects: GA AV ČR(CZ) IAA100100530 Grant - others:EU(XE) RITA -CT-2006-026176 Institutional research plan: CEZ:AV0Z10100520 Keywords : photoemission * electronic structure * plutonium Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.822, year: 2008

  20. Effect of magnetic and electric coupling fields on micro- and nano- structure of carbon films in the CVD diamond process and their electron field emission property

    Science.gov (United States)

    Wang, Yijia; Li, Jiaxin; Hu, Naixiu; Jiang, Yunlu; Wei, Qiuping; Yu, Zhiming; Long, Hangyu; Zhu, Hekang; Xie, Youneng; Ma, Li; Lin, Cheng-Te; Su, Weitao

    2018-03-01

    In this paper, both electric field and magnetic field were used to assist the hot filament chemical vapor deposition (HFCVD) and we systematically investigated the effects of which on the (1) phase composition, (2) grain size, (3) thickness and (4) preferred orientation of diamond films through SEM, Raman and XRD. The application of magnetic field in electric field, so called ‘the magnetic and electric coupling fields’, enhanced the graphitization and refinement of diamond crystals, slowed down the decrease of film thickness along with the increase of bias current, and suppressed diamond (100) orientation. During the deposition process, the electric field provided additional energy to HFCVD system and generated large number of energetic particles which might annihilate at the substrate and lose kinetic energy, while the Lorentz force, provided by magnetic field, could constrict charged particles (including electrons) to do spiral movement, which prolonged their moving path and life, thus the system energy increased. With the graphitization of diamond films intensified, the preferred orientation of diamond films completely evolved from (110) to (100), until the orientation and diamond phase disappeared, which can be attributed to (I) the distribution and concentration ratio of carbon precursors (C2H2 and CH3) and (II) graphitization sequence of diamond crystal facets. Since the electron field emission property of carbon film is sensitive to the phase composition, thickness and preferred orientation, nano- carbon cones, prepared by the negative bias current of 20 mA and magnetic field strength of 80 Gauss, exhibited the lowest turn-on field of 6.1 V -1 μm-1.

  1. Superconductivity and the magnetic electron bond

    International Nuclear Information System (INIS)

    Szurek, P.

    1989-01-01

    The concept of the magnetic electron bond as the fundamental characteristic of superconductivity was first introduced during a presentation at the 1988 Winter Annual Meeting of the American Society of Mechanical Engineers. Postulates describing the role of the electron and the magnetic bond were suggested to explain in a consistent manner known observations. What may becoming clear is that a boundary set of conditions may exist above and below the transition temperature at which a material superconducts. Prior to recent history, scientists have concentrated on postulating, experimenting, and learning about the set of conditions that exist above the transition temperature, which has set the standard for todays quantum theory. Above the transition temperature they have learned about the interrelationships that exist between the electron, a small magnetic and negatively charged body, and the nucleus, a large positively charged body. By grouping common general characteristics due to the interaction between the outer shell electrons and the nucleus of different elements, three bond types have been established, covalent, ionic, and metallic. They may now be in the process of determining those conditions that lie below the transition temperature, a realm where charge effects may no longer dominate magnetic effects. This may involve updating the quantum theory to reflect those conditions that exist above and below the transition temperature. The following discussion reviews, updates, and attempts to answer some preliminary questions regarding postulates that may define some of the conditions that lie below the transition temperature. As an introduction, figure 1 depicts what may occur to loosely held outer shell electrons below the transition temperature due to increased inner electron shielding. 7 refs., 9 figs

  2. 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.

  3. 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.

  4. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jiwuer, Jilili

    2016-01-01

    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

  5. Electron correlation and magnetism: a perspective

    International Nuclear Information System (INIS)

    Mishra, S.G.

    1995-01-01

    In this article, a panoramic view of the results on the correlation effects in metals is presented. In the first two sections the scope of the subject of magnetism and talk about the necessity of inclusion of correlation in the free electron theory of metals is given. Then introduce some minimal models of correlation and magnetism in solids is discussed. Finally a brief perspective of some old and recent results on the Hubbard model are presented. Among the system described includes helium 3 high temperature superconductors. (author). 21 refs

  6. 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....

  7. Effects of the defects on the structural, electronic and magnetic properties of Sr{sub 2}FeMoO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan, E-mail: yan.zhang@chd.edu.cn [School of Materials Science and Engineering, Chang' an University, Xi' an 710061, Shaanxi (China); Ji, Vincent [ICMMO/SP2M, UMR CNRS 8182, Université Paris-Sud, 91405 Orsay Cédex (France); Xu, Ke-Wei [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049, Shaanxi (China)

    2015-11-05

    From the point of view of the half-metallic character and magnetization reduction, the structural, electronic and magnetic properties of the imperfect Sr{sub 2}FeMoO{sub 6} compound containing seven different defects of the Fe{sub Mo} or Mo{sub Fe} antisites, Fe–Mo interchange, V{sub Fe}, V{sub Mo}, V{sub O} or V{sub Sr} vacancies have been studied by using first-principles projector augmented wave (PAW) within generalized gradient approximation (GGA) as well as taking into account on-site Coulomb repulsive interaction (GGA + U). No obvious structural changes are observed for the imperfect Sr{sub 2}FeMoO{sub 6} compound containing Fe{sub Mo} or Mo{sub Fe} antisites, Fe–Mo interchange or V{sub Sr} vacancy defects. However, the six (eight) nearest oxygen neighbors of the vacancy move away from (close to) V{sub Fe} or V{sub Mo} (V{sub O}) vacancies. The half-metallic character is maintained for the imperfect Sr{sub 2}FeMoO{sub 6} compound containing Fe{sub Mo} antisite, V{sub Fe}, V{sub O} or V{sub Sr} vacancies, while it vanishes when Mo{sub Fe} antisite, Fe–Mo interchange or V{sub Mo} vacancy are presented. So the Mo{sub Fe} antisite, Fe–Mo interchange or V{sub Mo} vacancy defects have to be avoided in order to preserve the half-metallic character of the Sr{sub 2}FeMoO{sub 6} compound and thus usable in spintronics devices. In Fe{sub Mo} or Mo{sub Fe} antisites, Fe–Mo interchange cases, the spin moments of Fe (Mo) cations situated on Mo (Fe) antisites are in an antiferromagnetic coupling with those of Fe (Mo) cations on the regular sites. In V{sub Fe}, V{sub Mo}, V{sub O} or V{sub Sr} vacancies cases, a ferromagnetic coupling is obtained within each cation sublattice, while two cation sublattices are coupled antiferromagnetically. The total magnetic moments μ{sub tot} (μ{sub B}/f.u.) of the imperfect Sr{sub 2}FeMoO{sub 6} compound containing seven different defects decrease in the sequence of V{sub Sr} vacancy (4.38), V{sub Mo} vacancy (3.92), V{sub O

  8. The structural, electronic, magnetic and optical properties of the half-metallic binary alloys ZCl3 (Z=Be, Mg, Ca, Sr): A first-principles study

    Science.gov (United States)

    Song, Jun-Tao; Zhang, Jian-Min

    2018-06-01

    The investigations of the electronic and magnetic properties show the binary Heusler alloys ZCl3 (Z = Be, Mg, Ca, Sr) are half-metallic (HM) ferromagnets with an integer magnetic moment (Mt) of 1 μB /f.u.. The alloy BeCl3 is thermodynamic meta-stable, while other alloys are thermodynamic stable according to their cohesive energies and formation energies. Moreover, wide HM regions for alloys ZCl3 (Z = Be, Mg, Ca, Sr) show their HM characters are robust when the lattices are expanded or compressed under uniform and tetragonal strains. Finally, some optical properties are analyzed in detail, such as the dielectric function, the absorption coefficient, the refractive index and the extinction coefficient.

  9. DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

    Science.gov (United States)

    Saad, H.-E.; Musa, M.; Elhag, Ahmed

    2018-06-01

    In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

  10. Electronic structure and magnetism of Ge(Sn)TM.sub.x./sub.Te.sub.1-x./sub. (TM = V,Cr,Mn): a first principles study

    Czech Academy of Sciences Publication Activity Database

    Liu, Y.; Bose, S. K.; Kudrnovský, Josef

    2016-01-01

    Roč. 6, č. 12 (2016), 1-12, č. článku 125005. ISSN 2158-3226 R&D Projects: GA ČR GA15-13436S Institutional support: RVO:68378271 Keywords : SnTe and GeTe * doping with 3d metals * lattice structure * exchange integrals * Curie temperature * first-priciples study Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.568, year: 2016

  11. 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.

  12. Magnetic and electronic properties of some actinide intermetallic compounds

    International Nuclear Information System (INIS)

    Yaar, Ilan

    1992-06-01

    The electronic structure and magnetic properties of the light actinide intermetallic compounds are often related to interplay between localized and itinerant (band like) behavior of the 5f- electrons. In the present work, the properties of some actinide, mainly Np, intermetallic compounds were studied by Mossbauer effect, ac and dc susceptibility, X-ray and Neutron diffraction techniques. 1. NpX 2 (X=Ga,Si) - Both compounds order ferromagnetically at TC=55(2) and 48(2) K respectively. A comparison of our data with the results for other NpX 2 (X=Al,As,Sb,Tl) compounds indicates that NpGa 2 is a highly localized 5f electron system, whereas in NpSi 2 the 5f electrons are partially delocalized. The magnetic properties of NpX 2 compounds can neither be consistently explained within the conventional crystal electric field picture (CEF) nor by takink into account hybridization dressing of local spin density models. 2. NpX 3 (X=Ga,Si,In,Al) in the cubic AuCu 3 (Pm3m) crystallographic structure - From the Mossbauer isomer shift (IS) data we argue that the Np ion in the NpX 3 family is close to the formal 3+ (5I 4 ) charge state. The magnetic moment of the Np in NpSi 3 is totally suppressed whereas in NpGa 3 and NpAl 3 a localized (narrow band) moment is established. However, in NpIn 3 at 4.2 K, a modulated magnetic moment (0-1.5μB) is observed. Comparing the magnetic behavior of the NpX 3 family (X=Si,Ge,Ga, Al,In and Sn), we find an impressive variation of the magnetic properties, from temperature independent paramagnetism (TIP), localized and modulated ordered moments, to the formation of a concentrated Kondo lattice. Hybridization of 5f electrons with ligand electrons appears to play a crucial role in establishing these magnetic properties. However, at present a consistent theoretical picture can not be drawn. 3. XFe 4 Al 8 (X=Ho,Np,U) spin galss (SG) systems in the ThMn 12 (I 4 /mmm) crystallographic structure - Localized and itinerant behaviour of the f electrons

  13. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  14. Electron Surfing Acceleration in Magnetic Reconnection

    OpenAIRE

    Hoshino, Masahiro

    2005-01-01

    We discuss that energetic electrons are generated near the X-type magnetic reconnection region due to a surfing acceleration mechanism. In a thin plasma sheet, the polarization electric fields pointing towards the neutral sheet are induced around the boundary between the lobe and plasma sheet in association with the Hall electric current. By using a particle-in-cell simulation, we demonstrate that the polarization electric fields are strongly enhanced in an externally driven reconnection syst...

  15. Experimental and first principles investigation of the multiferroics BiFeO3 and Bi0.9Ca0.1FeO3: Structure, electronic, optical and magnetic properties

    International Nuclear Information System (INIS)

    Gao, Ning; Quan, Chuye; Ma, Yuhui; Han, Yumin; Wu, Zhenli; Mao, Weiwei

    2016-01-01

    We propose first-principles methods to study the structure, electronic, optical and magnetic properties of BiFeO 3 (BFO) and Bi 0.9 Ca 0.1 FeO 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.

  16. 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.

  17. Anisotropic magnetism in field-structured composites

    International Nuclear Information System (INIS)

    Martin, James E.; Venturini, Eugene; Odinek, Judy; Anderson, Robert A.

    2000-01-01

    Magnetic field-structured composites (FSCs) are made by structuring magnetic particle suspensions in uniaxial or biaxial (e.g., rotating) magnetic fields, while polymerizing the suspending resin. A uniaxial field produces chainlike particle structures, and a biaxial field produces sheetlike particle structures. In either case, these anisotropic structures affect the measured magnetic hysteresis loops, with the magnetic remanence and susceptibility increased significantly along the axis of the structuring field, and decreased slightly orthogonal to the structuring field, relative to the unstructured particle composite. The coercivity is essentially unaffected by structuring. We present data for FSCs of magnetically soft particles, and demonstrate that the altered magnetism can be accounted for by considering the large local fields that occur in FSCs. FSCs of magnetically hard particles show unexpectedly large anisotropies in the remanence, and this is due to the local field effects in combination with the large crystalline anisotropy of this material. (c) 2000 The American Physical Society

  18. 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.

  19. Electron holography study of magnetization behavior in the writer pole of a perpendicular magnetic recording head by a 1 MV transmission electron microscope.

    Science.gov (United States)

    Hirata, Kei; Ishida, Yoichi; Akashi, Tetsuya; Shindo, Daisuke; Tonomura, Akira

    2012-01-01

    The magnetic domain structure of the writer poles of perpendicular magnetic recording heads was studied using electron holography. Although the domain structure of a 100-nm-thick writer pole could be observed with a 300 kV transmission electron microscope, that of the 250-nm-thick writer pole could not be analyzed due to the limited transmission capability of the instrument. On the other hand, the detailed domain structure of the 250-nm-thick writer pole was successfully analyzed by a 1 MV electron microscope using its high transmission capability. The thickness and material dependency of the domain structure of a writer pole were discussed.

  20. Size effect on the structural, magnetic, and magnetotransport properties of electron doped manganite La0.15Ca0.85MnO3

    Science.gov (United States)

    Thomas, Rini; Das, Gangadhar; Mondal, Rajib; Pradheesh, R.; Mahato, R. N.; Geetha Kumary, T.; Nirmala, R.; Morozkin, A. V.; Lamsal, J.; Yelon, W. B.; Nigam, A. K.; Malik, S. K.

    2012-04-01

    Nanocrystalline La0.15Ca0.85MnO3 samples of various grain sizes ranging from ˜17 to 42 nm have been prepared by sol-gel technique. Phase purity and composition were verified by room temperature x-ray diffraction and SEM-EDAX analysis. The bulk La0.15Ca0.85MnO3 is known to order antiferromagnetically around 170 K and to undergo a simultaneous crystal structural transition. DC magnetization measurements on 17 nm size La0.15Ca0.85MnO3 show a peak at ˜130 K (TN) in zero-field-cooled (ZFC) state. Field-cooled magnetization bifurcates from ZFC data around 200 K hinting a weak ferromagnetic component near room temperature due to surface moments of the nanoparticle sample. Low temperature powder neutron diffraction experiments reveal that the incomplete structural transition from room temperature orthorhombic to low temperature orthorhombic-monoclinic state also occurs in the nanoparticle sample as in the bulk. Magnetization in the ordered state decreases as particle size increases, thus indicating the reduction of the competing ferromagnetic surface moments.

  1. 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.

  2. First principle investigation of structural, electronic and magnetic properties of cubic Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe)

    Energy Technology Data Exchange (ETDEWEB)

    Yahi, Hakima, E-mail: yahihaki@yahoo.fr; Meddour, Athmane, E-mail: a_meddour@yahoo.fr

    2017-06-15

    In this study, we investigated the structural, electronic and magnetic properties of Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe) compounds in zinc blende (B3) ferromagnetic phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The analysis of electronic structures shows that Cd{sub 0.9375}Ni{sub 0.0625}S, Cd{sub 0.9375}Co{sub 0.0625}S and Cd{sub 0.9375}Fe{sub 0.0625}S compounds are half-metallic ferromagnets with 100% spin polarization at the Fermi level. This half-metallic behavior is confirmed by the total calculated magnetic moment per Ni, Co and Fe substituted transition metal (TM) atom, which is found to be 2 µ{sub B}, 3 µ{sub B} and 4 µ{sub B} for Cd{sub 0.9375}TM{sub 0.0625}S (TM=Ni, Co and Fe) compounds, respectively. Furthermore, we found that the TM-3d states are responsible for generating spin-polarization and magnetic moment in these compounds and we establish that the p-d hybridization reduces the local magnetic moment of TM atoms from its free space charge value and produces small local magnetic moments on nonmagnetic Cd and S host sites. Also, we predicted exchange splitting energy Δ{sub x}(pd) and exchange constants N{sub 0}α and N{sub 0}β. The calculated values validate the ferromagnetic nature of these compounds.

  3. 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.

  4. Comparative Study of Electronic Structure and Magnetic Properties of Osmate Double Perovskites: Ca2FeOsO6 versus Ca2Co(Ni)OsO6

    Science.gov (United States)

    Samanta, Kartik; Saha-Dasgupta, Tanusri

    2018-04-01

    Employing density functional theory, we study the trend in the electronic and magnetic properties of 3d-5d double perovskites, upon varying the 3d element for a fixed choice of 5d element, namely Ca2BOsO6 (B = Fe/Co/Ni). While all three compounds are reported to be ferrimagnets, the magnetic transition temperature of Ca2FeOsO6 is reported to be 2-2.4 times larger than that of Ca2CoOsO6 or Ca2NiOsO6. Our first-principles study provides microscopic insight into this trend. This trend is found to be caused by the downward shift in the position of d level energies of the B site element with respect to that of the Os t2g level upon moving across the 3d series from Fe to Co and Ni. This in turn changes the nominal valence of the Os ion from 5+ in Ca2FeOsO6 to 6+ in Ca2CoOsO6 and Ca2NiOsO6, resulting in differing superexchange paths between Ca2FeOsO6 and Ca2Co(Ni)OsO6, and additionally enabling the hybridization-mechanism-driven magnetism in Ca2FeOsO6. These together significantly enhance the magnetic transition temperature in Ca2FeOsO6 compared with that in Ca2Co(Ni)OsO6.

  5. Periodical plasma structures controlled by external magnetic field

    Science.gov (United States)

    Schweigert, I. V.; Keidar, M.

    2017-06-01

    The characteristics of two-dimensional periodical structures in a magnetized plasma are studied using kinetic simulations. Ridges (i.e. spikes in electron and ion density) are formed and became more pronounced with an increase of magnetic field incidence angle in the plasma volume in the cylindrical chamber. These ridges are shifted relative to each other, which results in the formation of a two-dimensional double-layer structure. Depending on Larmor radius and Debye length up to 19 potential steps appear across the oblique magnetic field. The electrical current gathered into the channels is associated with the electron and ion density ridges.

  6. Polarization and magnetization of electronic matter

    International Nuclear Information System (INIS)

    Beck, G.

    1979-01-01

    The behaviour of a system of spin-electrons in a weak external electric or magnetic field is studied. Already in the case of a single free electron classical and quantum theory lead to different results concerning the Lorentz transformation of the magnetic moment (Thomas factor of spin-orbit coupling). The separation of the current into a convection and a spin part can be performed in a covariant way. While the convection current is responsible for the diamagnetism of a system, the spin current accounts for paramagnetic behaviour. After a Lorentz transformation of a diamagnetic system paraelectric components appear, while a paramagnetic system, after rransformation, exhibits dia-electric properties, epsilon 1) after a Lorentz transformation shows diamagnetic components, while a diaelectric system would acquire paramagnetic behaviour. Quantum electrodynamics leads to the result, that Dirac's electron vacuum behaves like a paramagnetic medium. It follows from this result, that the electron vacuum in a weak external electric field represents a diaelectric system. (Author) [pt

  7. 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.

  8. Plane and hemispherical potential structures in magnetically expanding plasmas

    International Nuclear Information System (INIS)

    Takahashi, Kazunori; Igarashi, Yuichi; Fujiwara, Tamiya

    2010-01-01

    Two-dimensional potential structures are measured for different gas pressure in expanding argon plasma using permanent magnets, where the magnetic field is about 100 G in the source and several gauss in the diffusion chamber. The plane potential drop is observed near the source exit for 0.35 mTorr, while the potential structure becomes hemispherical when increasing up to 1 mTorr; the hemispherical structure results in the radial divergence of the ion beam. It is found that the trajectories of the accelerated ions and the electrons overcoming the potential drop are dominated by the potential structure and magnetic-field lines, respectively.

  9. Magnetic electron focusing and tuning of the electron current with a pn-junction

    Energy Technology Data Exchange (ETDEWEB)

    Milovanović, S. P., E-mail: slavisa.milovanovic@uantwerpen.be; Ramezani Masir, M., E-mail: mrmphys@gmail.com; Peeters, F. M., E-mail: francois.peeters@uantwerpen.be [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

    2014-01-28

    Transverse magnetic focusing properties of graphene using a ballistic four terminal structure are investigated. The electric response is obtained using the semiclassical billiard model. The transmission exhibits pronounced peaks as a consequence of skipping orbits at the edge of the structure. When we add a pn-junction between the two probes, snake states along the pn-interface appear. Injected electrons are guided by the pn-interface to one of the leads depending on the value of the applied magnetic field. Oscillations in the resistance are found depending on the amount of particles that end up in each lead.

  10. Generation of Electron Whistler Waves at the Mirror Mode Magnetic Holes: MMS Observations and PIC Simulation

    Science.gov (United States)

    Ahmadi, N.; Wilder, F. D.; Usanova, M.; Ergun, R.; Argall, M. R.; Goodrich, K.; Eriksson, S.; Germaschewski, K.; Torbert, R. B.; Lindqvist, P. A.; Le Contel, O.; Khotyaintsev, Y. V.; Strangeway, R. J.; Schwartz, S. J.; Giles, B. L.; Burch, J.

    2017-12-01

    The Magnetospheric Multiscale (MMS) mission observed electron whistler waves at the center and at the gradients of magnetic holes on the dayside magnetosheath. The magnetic holes are nonlinear mirror structures which are anti-correlated with particle density. We used expanding box Particle-in-cell simulations and produced the mirror instability magnetic holes. We show that the electron whistler waves can be generated at the gradients and the center of magnetic holes in our simulations which is in agreement with MMS observations. At the nonlinear regime of mirror instability, the proton and electron temperature anisotropy are anti-correlated with the magnetic hole. The plasma is unstable to electron whistler waves at the minimum of the magnetic field structures. In the saturation regime of mirror instability, when magnetic holes are dominant, electron temperature anisotropy develops at the edges of the magnetic holes and electrons become isotropic at the magnetic field minimum. We investigate the possible mechanism for enhancing the electron temperature anisotropy and analyze the electron pitch angle distributions and electron distribution functions in our simulations and compare it with MMS observations.

  11. ELECTRON ACCELERATION IN CONTRACTING MAGNETIC ISLANDS DURING SOLAR FLARES

    Energy Technology Data Exchange (ETDEWEB)

    Borovikov, D.; Tenishev, V.; Gombosi, T. I. [University of Michigan, Department of Climate and Space Sciences and Engineering, 2455 Hayward Street, Ann Arbor, MI 48104-2143 (United States); Guidoni, S. E. [The Catholic University of America, 620 Michigan Avenue Northeast, Washington, DC 20064 (United States); DeVore, C. R.; Karpen, J. T.; Antiochos, S. K. [Heliophysics Science Division, NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States)

    2017-01-20

    Electron acceleration in solar flares is well known to be efficient at generating energetic particles that produce the observed bremsstrahlung X-ray spectra. One mechanism proposed to explain the observations is electron acceleration within contracting magnetic islands formed by magnetic reconnection in the flare current sheet. In a previous study, a numerical magnetohydrodynamic simulation of an eruptive solar flare was analyzed to estimate the associated electron acceleration due to island contraction. That analysis used a simple analytical model for the island structure and assumed conservation of the adiabatic invariants of particle motion. In this paper, we perform the first-ever rigorous integration of the guiding-center orbits of electrons in a modeled flare. An initially isotropic distribution of particles is seeded in a contracting island from the simulated eruption, and the subsequent evolution of these particles is followed using guiding-center theory. We find that the distribution function becomes increasingly anisotropic over time as the electrons’ energy increases by up to a factor of five, in general agreement with the previous study. In addition, we show that the energized particles are concentrated on the Sunward side of the island, adjacent to the reconnection X-point in the flare current sheet. Furthermore, our analysis demonstrates that the electron energy gain is dominated by betatron acceleration in the compressed, strengthened magnetic field of the contracting island. Fermi acceleration by the shortened field lines of the island also contributes to the energy gain, but it is less effective than the betatron process.

  12. Magnetic collimation of fast electrons in specially engineered targets irradiated by ultraintense laser pulses

    International Nuclear Information System (INIS)

    Cai Hongbo; Zhu Shaoping; Wu Sizhong; Chen Mo; Zhou Cangtao; He, X. T.; Yu Wei; Nagatomo, Hideo

    2011-01-01

    The efficient magnetic collimation of fast electron flow transporting in overdense plasmas is investigated with two-dimensional collisional particle-in-cell numerical simulations. It is found that the specially engineered targets exhibiting either high-resistivity-core-low-resistivity-cladding structure or low-density-core-high-density-cladding structure can collimate fast electrons. Two main mechanisms to generate collimating magnetic fields are found. In high-resistivity-core-low-resistivity-cladding structure targets, the magnetic field at the interfaces is generated by the gradients of the resistivity and fast electron current, while in low-density-core-high-density-cladding structure targets, the magnetic field is generated by the rapid changing of the flow velocity of the background electrons in transverse direction (perpendicular to the flow velocity) caused by the density jump. The dependences of the maximal magnetic field on the incident laser intensity and plasma density, which are studied by numerical simulations, are supported by our analytical calculations.

  13. Electronic structure and correlation effects in actinides

    International Nuclear Information System (INIS)

    Albers, R.C.

    1998-01-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related

  14. Density functional theory study on the structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters

    Science.gov (United States)

    Li, Zhi; Zhao, Zhen; Wang, Qi; Yin, Xi-tao

    2018-04-01

    The structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are obtained by using the GGA-PBE functional. The results found that the CoFe3n‑1O4n (n = 1–3) clusters are more stable than the corresponding NiFe3n‑1O4n and MnFe3n‑1O4n clusters. The NiFe2O4, MnFe5O8 and CoFe5O8 clusters have higher kinetic stability than their neighbors. The average magnetic moments of MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are successively: NiFe3n‑1O4n > CoFe3n‑1O4n > MnFe3n‑1O4n. For NiFe3n‑1O4n and CoFe3n‑1O4n clusters, the average magnetic moments are decreased with the cluster size increasing while for MnFe3n‑1O4n, the opposite situation is occur. The difference of 3d orbital electrons of M (M=Mn, Co and Ni) atoms influence the magnetic properties of MFe3n‑1O4n clusters.

  15. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  16. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

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

    1981-01-01

    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...

  17. Magnetic structure of molecular magnet Fe[Fe(CN) 6

    Indian Academy of Sciences (India)

    We have studied the magnetic structure of Fe[Fe(CN)6]·4H2O, prepared by precipitation method, using neutron diffraction technique. Temperature dependent DC magnetization study down to 4.2 K shows that the compound undergoes from a high temperature disordered (paramagnetic) to an ordered magnetic phase ...

  18. Transport of runaway and thermal electrons due to magnetic microturbulence

    International Nuclear Information System (INIS)

    Mynick, H.E.; Strachan, J.D.

    1981-01-01

    The ratio of the runaway electron confinement to thermal electron energy confinement is derived for tokamaks where both processes are determined by free streaming along stochastic magnetic field lines. The runaway electron confinement is enhanced at high runaway electron energies due to phase averaging over the magnetic perturbations when the runaway electron drift surfaces are displaced from the magnetic surfaces. Comparison with experimental data from LT-3, Ormak, PLT, ST, and TM-3 indicates that magnetic stochasticity may explain the relative transport rates of runaways and thermal electron energy

  19. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  20. 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).

  1. Reassessment of the electronic state, magnetism, and superconductivity in high-T{sub c} cuprates with the Nd{sub 2}CuO{sub 4} structure

    Energy Technology Data Exchange (ETDEWEB)

    Naito, Michio, E-mail: minaito@cc.tuat.ac.jp [Department of Applied Physics, Tokyo University of Agriculture and Technology, Naka-cho 2-24-16, Koganei, Tokyo 184-8588 (Japan); Krockenberger, Yoshiharu; Ikeda, Ai; Yamamoto, Hideki [NTT Basic Research Laboratories, NTT Corporation, 3-1 Morinosato-Wakamiya, Atsugi, Kanagawa 243-0198 (Japan)

    2016-04-15

    Highlights: • The 30-year history of “electron-doped” cuprates is reviewed, including basic physics and material issues. • Undoped cuprates with the Nd{sub 2}CuO{sub 4} (T’) structure are superconducting with T{sub c} over 30 K. • Electron doping by Ce in T’-RE{sub 2}CuO{sub 4} lowers T{sub c} and the highest T{sub c} is obtained at no doping. - Abstract: The electronic phase diagram of the cuprates remains enigmatic and is still a key ingredient to understand the mechanism of high-T{sub c} superconductivity. It has been believed for a long time that parent compounds of cuprates were universally antiferromagnetic Mott insulators (charge-transfer insulators) and that high-T{sub c} superconductivity would develop upon doping holes or electrons in a Mott–Hubbard insulator (“doped Mott-insulator scenario”). However, our recent discovery of superconductivity in the parent compounds of square-planar cuprates with the Nd{sub 2}CuO{sub 4} (T’) structure and the revised electronic phase diagram in T’ cuprates urged a serious reassessment to the above scenario. In this review, we present the main results derived from our synthesis and experiments on T’ cuprates in the undoped or heavily underdoped regime over 20 years, including material issues and basic physics. The key material issue is how to remove excess oxygen ions at the apical site without introducing oxygen vacancies in the CuO{sub 2} planes. In order to put this into practice, the basic knowledge of complex solid-state chemistry in T’ cuprates is required, which is also included in this review.

  2. The anomalous magnetic moment of the electron

    International Nuclear Information System (INIS)

    Awobode, A.M.

    2002-05-01

    The gyromagnetic ratio g of an electron is calculated by taking the non-relativistic limit of a newly proposed extension of the Dirac Hamiltonian coupled to a magnetic field. It is observed that the calculated g is greater than 2; the Dirac theory had predicted that g=2 in sharp contradiction with accurate experimental observations. The additional quantity (g-2)/2≡δ∼(1.6x10 -3 ) is shown here to be due to an extra term which appears in the reduced Hamiltonian, as a consequence of the modification of the rest energy. No divergences are encountered in the calculations described. (author)

  3. Iron nanoparticle assemblies: structures and magnetic behavior

    International Nuclear Information System (INIS)

    Farrell, D; Cheng, Y; Kan, S; Sachan, M; Ding, Y; Majetich, S A; Yang, L

    2005-01-01

    Self-assembly of spherical, surfactant-coated nanoparticles is discussed, an examples are presented to demonstrate the variety of structures that can be formed, and the conditions that lead to them. The effect of the concentration on the magnetic properties is then examined for 8.5 nm Fe nanoparticles. Dilute dispersions, arrays formed by evaporation of the dispersions, and nanoparticle crystals grown by slow diffusion of a poorly coordinating solvent were characterized by zero field-cooled magnetization, remanent hysteresis loop, and magnetic relaxation measurements. The average spacing between the particles was determined from a combination of transmission electron microscopy and small angle x-ray scattering. In the arrays the spacing was 2.5 nm between the edges of the particle cores, while in the nanoparticle crystals the particles were more tightly packed, with a separation of 1.1 nm. The reduced separation increased the magnetostatic interaction strength in the nanoparticle crystals, which showed distinctly different behavior in the rate of approach to saturation in the remanent hysteresis loops, and in the faster rate of time-dependent magnetic relaxation

  4. Magnetic impurity coupled to interacting conduction electrons

    International Nuclear Information System (INIS)

    Schork, T.

    1996-01-01

    We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of a 1/N f expansion. The correlations among the conduction electrons are described by a Hubbard Hamiltonian and are treated to the lowest order in the interaction strength. We find that their effect on the Kondo temperature, T K , in the Kondo limit is twofold: first, the position of the impurity level is shifted due to the reduction of charge fluctuations, which reduces T K . Secondly, the bare Kondo exchange coupling is enhanced as spin fluctuations are enlarged. In total, T K increases. Both corrections require intermediate states beyond the standard Varma-Yafet ansatz. This shows that the Hubbard interaction does not just provide quasiparticles, which hybridize with the impurity, but also renormalizes the Kondo coupling. copyright 1996 The American Physical Society

  5. Weiss oscillations in the electronic structure of modulated graphene

    International Nuclear Information System (INIS)

    Tahir, M; Sabeeh, K; MacKinnon, A

    2007-01-01

    We present a theoretical study of the electronic structure of modulated graphene in the presence of a perpendicular magnetic field. The density of states and the bandwidth for the Dirac electrons in this system are determined. The appearance of unusual Weiss oscillations in the bandwidth and density of states is the main focus of this work

  6. Influence of magnetic fields on structural martensitic transitions

    Energy Technology Data Exchange (ETDEWEB)

    Lashley, J C [Los Alamos National Laboratory; Cooley, J C [Los Alamos National Laboratory; Smith, J L [Los Alamos National Laboratory; Fisher, R A [NON LANL; Modic, K A [Los Alamos National Laboratory; Yang, X- D [TEMPLE UNIV; Riseborough, P S [TEMPLE UNIV.; Opeil, C P [BOSTON COLLEGE; Finlayson, T R [UNIV OF MELBOURNE; Goddard, P A [UNIV OF OXFORD; Silhanek, A V [INPAC

    2009-01-01

    We show evidence that a structural martensitic transition is related to significant changes in the electronic structure, as revealed in thermodynamic measurements made in high-magnetic fields. The magnetic field dependence is considered unusual as many influential investigations of martensitic transitions have emphasized that the structural transitions are primarily lattice dynamical and are driven by the entropy due to the phonons. We provide a theoretical framework which can be used to describe the effect of magnetic field on the lattice dynamics in which the field dependence originates from the dielectric constant.

  7. Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations

    International Nuclear Information System (INIS)

    Touzani, Rachid St.; Fokwa, Boniface P.T.

    2014-01-01

    The Nb 2 FeB 2 phase (U 3 Si 2 -type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb 2 OsB 2 (space group P4/mnc, no. 128, a twofold superstructure of U 3 Si 2 -type) with distorted Nb-layers and Os 2 -dumbbells was recently achieved, “Nb 2 RuB 2 ” is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb 2 FeB 2 and Nb 2 OsB 2 , but also predict “Nb 2 RuB 2 ” to crystalize with the Nb 2 OsB 2 structure type. According to chemical bonding analysis, the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic M–B, B–Nb and M–Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb 2 FeB 2 , originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them. -- Graphical abstract: Nb 2 FeB 2 (U 3 Si 2 structure type, space group P4/mbm, no. 127) is predicted to order antiferromagnetically, due to the presence of iron chains which show ferromagnetic interactions in the chains and antiferromagnetic interactions between them. “Nb 2 RuB 2 ” is predicted to crystallize with the recently discovered Nb 2 OsB 2 twofold superstructure (space group P4/mnc, no. 128) of U 3 Si 2 structure type. The building of ruthenium dumbbells instead of chains along [001] is found to be responsible for the stabilization of this superstructure. Highlights: • Nb 2 FeB 2 is predicted to order antiferromagnetically.

  8. Periodical plasma structures controlled by external magnetic field

    Science.gov (United States)

    Schweigert, I. V.; Keidar, M.

    2017-11-01

    The plasma of Hall thruster type in external magnetic field is studied in 2D3V kinetic simulations using PIC MCC method. The periodical structure with maxima of electron and ion densities is formed and becomes more pronounced with increase of magnetic field incidence angle in the plasma. These ridges of electron and ion densities are aligned with the magnetic field vector and shifted relative each other. This leads to formation of two-dimensional double-layers structure in cylindrical plasma chamber. Depending on Larmor radius and Debye length up to nineteen potential steps appear across the oblique magnetic field. The electrical current gathered on the wall is associated with the electron and ion density ridges.

  9. Magnetic and electronic properties of NpCo.sub.2./sub.: Evidence for long-range magnetic order

    Czech Academy of Sciences Publication Activity Database

    Sanchez, J.-P.; Griveau, J.C.; Javorský, P.; Colineau, E.; Eloirdi, R.; Boulet, P.; Rebizant, J.; Wastin, F.; Shick, Alexander; Caciuffo, R.

    2013-01-01

    Roč. 87, č. 13 (2013), "134410-1"-"134410-7" ISSN 1098-0121 Institutional support: RVO:68378271 Keywords : magnetic properties * electronic structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013 http://link. aps .org/doi/10.1103/PhysRevB.87.134410

  10. Electronic orbital angular momentum and magnetism of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Ji, E-mail: ji.luo@upr.edu

    2014-10-01

    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 graphene's magnetism by a parallel electric field is presented. The OAM originates from atomic-scale electronic motion in graphene lattice, and vector hopping interaction between carbon atomic orbitals is the building element. A comparison between OAM of graphene electrons, OAM of Dirac fermions, and total angular momentum of the latter demonstrates their different roles in graphene's magnetism. Applicability and relation to experiments of the results are discussed. - Highlights: • Orbital angular momentum of graphene electrons is calculated. • Orbital magnetic moment of graphene electrons is obtained. • Variation in magnetization of graphene is calculated. • Roles of different kinds of angular momentum are investigated.

  11. Structure determination of modulated structures by powder X-ray diffraction and electron diffraction

    Czech Academy of Sciences Publication Activity Database

    Zhou, Z.Y.; Palatinus, Lukáš; Sun, J.L.

    2016-01-01

    Roč. 3, č. 11 (2016), s. 1351-1362 ISSN 2052-1553 Institutional support: RVO:68378271 Keywords : electron diffraction * incommensurate structure * powder diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.036, year: 2016

  12. Layered Black Phosphorus: Strongly Anisotropic Magnetic, Electronic, and Electron-Transfer Properties.

    Science.gov (United States)

    Sofer, Zdeněk; Sedmidubský, David; Huber, Štěpán; Luxa, Jan; Bouša, Daniel; Boothroyd, Chris; Pumera, Martin

    2016-03-01

    Layered elemental materials, such as black phosphorus, exhibit unique properties originating from their highly anisotropic layered structure. The results presented herein demonstrate an anomalous anisotropy for the electrical, magnetic, and electrochemical properties of black phosphorus. It is shown that heterogeneous electron transfer from black phosphorus to outer- and inner-sphere molecular probes is highly anisotropic. The electron-transfer rates differ at the basal and edge planes. These unusual properties were interpreted by means of calculations, manifesting the metallic character of the edge planes as compared to the semiconducting properties of the basal plane. This indicates that black phosphorus belongs to a group of materials known as topological insulators. Consequently, these effects render the magnetic properties highly anisotropic, as both diamagnetic and paramagnetic behavior can be observed depending on the orientation in the magnetic field. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Electronic and magnetic properties of SnS2 monolayer doped with non-magnetic elements

    Science.gov (United States)

    Xiao, Wen-Zhi; Xiao, Gang; Rong, Qing-Yan; Wang, Ling-Ling

    2018-05-01

    We performed a systematic study of the electronic structures and magnetic properties of SnS2 monolayer doped with non-magnetic elements in groups IA, IIA and IIIA based on the first-principles methods. The doped systems exhibit half-metallic and metallic natures depending on the doping elements. The formation of magnetic moment is attributable to the cooperative effect of the Hund's rule coupling and hole concentration. The spin polarization can be stabilized and enhanced through confining the delocalized impurity states by biaxial tensile strain in hole-doped SnS2 monolayer. Both the double-exchange and p-p exchange mechanisms are simultaneously responsible for the ferromagnetic ground state in those hole-doped materials. Our results demonstrate that spin polarization can be induced and controlled in SnS2 monolayers by non-magnetic doping and tensile strain.

  14. A first-principles study of oxygen vacancy induced changes in structural, electronic and magnetic properties of La{sub 2/3}Sr{sub 1/3}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jia [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Sun, Lizhong [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Laboratory for Quantum Engineering and Micro-Nano Energy Technology, Xiangtan University, Xiangtan, Hunan, 411105 (China); Shenai, Prathamesh M.; Wang, Junling [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore); Zheng, Hang [Department of Physics, Shanghai Jiao Tong University, 800 Dong Chuan Road, Shanghai, 200240 (China); Zhao, Yang, E-mail: YZhao@ntu.edu.sg [Division of Materials Science, Nanyang Technological University, Singapore, 639798 (Singapore)

    2015-11-15

    We have systematically assessed the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La{sub 2/3}Sr{sub 1/3}MnO{sub 3} via first-principles calculations using the bare GGA as well as the GGA + U formalism. The on-site Coulombic repulsion parameter U for Mn 3d orbital in the latter has been determined by the linear response theory. It is revealed that the introduction of the vacancy defects causes prominent structural changes in the microenvironment of a defect including the distortions of MnO{sub 6} octahedra. In contrast to the general notion, the GGA + U formalism is found to yield significantly more prominent structural changes than the bare GGA method. The octahedral distortion leads to a strengthening or weakening of the hybridization between Mn 3d and O 2p orbitals depending upon an increase or decrease, respectively, in the Mn–O distances as compared to the pristine system. The magnetic moments of the Mn atoms located in three typical sites of the vacancy-containing supercell are all larger than those in the pristine system. This enhancement for the Mn atoms located in the first- and third-nearest neighboring MnO{sub 6} octahedra of the vacancy defect originates from the electron transfer from 4s/3p to 3d orbitals. On the other hand, for the Mn atom located in the first-nearest neighboring site of the vacancy it is attributed to the increased total number of electrons in 3d orbitals due to the absence of one Mn–O bond. Furthermore, we have characterized the O-vacancy defect as a hole-type defect that forms a negative charge center, attracting electrons. - Highlights: • GGA + U calculations reveal effect of O-vacancy on properties of La{sub 1−1/3}Sr{sub 1/3}MnO{sub 3.} • Value of U = 5.9 eV calculated for Mn 3d orbitals from the linear response theory. • O-vacancy causes prominent distortions of MnO{sub 6} octahedra. • Octahedral distortions modulate electronic and magnetic properties of LSMO.

  15. Structure and magnetic field of periodic permanent magnetic focusing system with open magnetic rings

    International Nuclear Information System (INIS)

    Peng Long; Li Lezhong; Yang Dingyu; Zhu Xinghua; Li Yuanxun

    2011-01-01

    The magnetic field along the central axis for an axially magnetized permanent magnetic ring was investigated by analytical and finite element methods. For open magnetic rings, both calculated and measured results show that the existence of the radial magnetic field creates a remarkable cosine distribution field along the central axis. A new structure of periodic permanent magnet focusing system with open magnetic rings is proposed. The structure provides a satisfactory magnetic field with a stable peak value of 120 mT for a traveling wave tube system. - Research highlights: → For open magnetic rings, both calculated and measured results show that the existence of the radial magnetic field creates a remarkable cosine distribution field along the central axis. → A new structure of periodic permanent magnet (PPM) focusing system with open magnetic rings is proposed. → The new PPM focusing system with open magnetic rings meets the requirements for TWT system.

  16. Electron optics with magnetic vector potential barriers in graphene

    International Nuclear Information System (INIS)

    Ghosh, Sankalpa; Sharma, Manish

    2009-01-01

    An analysis of electron transport in graphene in the presence of various arrangements of delta-function like magnetic barriers is presented. The motion through one such barrier gives an unusual non-specular refraction leading to asymmetric transmission. The symmetry is restored by putting two such barriers in opposite directions side by side. Periodic arrangements of such barriers can be used as Bragg reflectors whose reflectivity has been calculated using a transfer matrix formalism. Such Bragg reflectors can be used to make resonant cavities. We also analyze the associated band structure for the case of infinite periodic structures. (fast track communication)

  17. 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...

  18. Effect of annealing time on structural and magnetic properties of ...

    Indian Academy of Sciences (India)

    We studied the effects on the structural and magnetic properties of Fe3O4 thin films. The films have been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometry (VSM). XRD studies showed pure single phase spinel cubic structure of Fe3O4 with a preferential [111] ...

  19. 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

  20. First principles study of structural, electronic, magnetic and elastic properties of Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co, Ni)

    Energy Technology Data Exchange (ETDEWEB)

    Gous, M.H., E-mail: gousph@hotmail.fr; Meddour, A., E-mail: a_meddour@yahoo.fr; Bourouis, Ch., E-mail: bourouisse_ch@yahoo.fr

    2017-01-15

    The objective of this work is to predict the structural, electronic, magnetic and elastic properties of Mg{sub 1−x}TM{sub x}S (TM=Mn, Fe, Co and Ni) compound in the zinc blende Ferromagnetic phase using first principal approach. The structural and elastic properties are performed using the generalized gradient approximation proposed by Wu and Cohen(WC-GGA). However, the electronic and magnetic properties have been performed using modified Becke-Johnson potential combined with the LDA correlation (mBJLDA). The results show that all compounds Mg{sub 1−x}Mn{sub x}S, Mg{sub 1−x}Fe{sub x}S and Mg{sub 1−x}Ni{sub x}S exhibit a half-metallic ferromagnetic character with 100% spin-polarization at the Fermi level, except Mg{sub 1−x}Co{sub x}S is a metal. For each compounds study here, the total magnetic momentum is an integer equal to magnetic moments of TM atom in their free space charge value. Due to the p–d hybridization, there is a small local magnetic moment on the Mg and S sites; whereas, the local magnetic moments of TM atom reduce from their free space charge value. In addition, we investigate the mechanical behavior of MgS and Mg{sub 1−x}TM{sub x}S; all compounds studied here are mechanically stable and exhibit a strong anisotropic behavior. - Highlights: • Our results could be a prediction for coming works. • According to our results of electronic properties: Mg{sub 0.75}Co{sub 0.25}S is metal. Mg{sub 0.75}Mn{sub 0.25}S, Mg{sub 0.75}Fe{sub 0.25}S and Mg{sub 0.75}Ni{sub 0.25}S exhibit half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level. • We found that MgS and Mg{sub 0.75}TM{sub 0.25}S (TM=Mn, Fe, Co and Ni) compounds are mechanically stable, ductile materials and have an anisotropic Young's Modulus. • It is likely that these materials have a high Curie temperature.

  1. 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.

  2. Relativistic degenerate electron plasma in an intense magnetic field

    International Nuclear Information System (INIS)

    Delsante, A.E.; Frankel, N.E.

    1978-01-01

    The dielectric response function for a dense, ultra-degenerate relativistic electron plasma in an intense uniform magnetic field is presented. Dispersion relations for plasma oscillations parallel and perpendicular to the magnetic field are obtained

  3. Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.

    Science.gov (United States)

    Huang, Xintao; Yang, Jucai

    2017-12-26

    The most stable structures and electronic properties of TmSi n (n = 3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n + 1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n = 3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n = 3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

  4. 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

  5. Nonlinear magnetic electron tripolar vortices in streaming plasmas.

    Science.gov (United States)

    Vranjes, J; Marić, G; Shukla, P K

    2000-06-01

    Magnetic electron modes in nonuniform magnetized and unmagnetized streaming plasmas, with characteristic frequencies between the ion and electron plasma frequencies and at spatial scales of the order of the collisionless skin depth, are studied. Two coupled equations, for the perturbed (in the case of magnetized plasma) or self-generated (for the unmagnetized plasma case) magnetic field, and the temperature, are solved in the strongly nonlinear regime and stationary traveling solutions in the form of tripolar vortices are found.

  6. Increases of equatorial total electron content (TEC) during magnetic storms

    International Nuclear Information System (INIS)

    Yeboah-Amankwah, D.

    1976-01-01

    This paper is a report on the analysis of equatorial electron content, TEC, during magnetic storms. Storms between 1969 and 1972 have been examined as part of an on-going study of TEC morphology during magnetically disturbed days. The published magnetic Ksup(p) indices and TEC data from the Legon abservatory have been employed. The general picture arising from the analysis is that the total electron content of the ionosphere is significantly enhanced during magnetic storms. (author)

  7. 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....

  8. Effect of nonthermal electrons on oblique electrostatic excitations in a magnetized electron-positron-ion plasma

    Energy Technology Data Exchange (ETDEWEB)

    Alinejad, H. [Department of Physics, Faculty of Basic Science, Babol University of Technology, Babol 47148-71167 (Iran, Islamic Republic of)

    2012-05-15

    The linear and nonlinear propagation of ion-acoustic waves are investigated in a magnetized electron-positron-ion (e-p-i) plasma with nonthermal electrons. In the linear regime, the propagation of two possible modes and their evolution are studied via a dispersion relation. In the cases of parallel and perpendicular propagation, it is shown that these two possible modes are always stable. Then, the Korteweg-de Vries equation describing the dynamics of ion-acoustic solitary waves is derived from a weakly nonlinear analysis. The influence on the solitary wave characteristics of relevant physical parameters such as nonthermal electrons, magnetic field, obliqueness, positron concentration, and temperature ratio is examined. It is observed that the increasing nonthermal electrons parameter makes the solitary structures much taller and narrower. Also, it is revealed that the magnetic field strength makes the solitary waves more spiky. The present investigation contributes to the physics of the nonlinear electrostatic ion-acoustic waves in space and laboratory e-p-i plasmas in which wave damping produces an electron tail.

  9. Symmetry, structure, and dynamics of monoaxial chiral magnets

    International Nuclear Information System (INIS)

    Togawa, Yoshihiko; Kousaka, Yusuke; Inoue, Katsuya; Kishine, Jun-ichiro

    2016-01-01

    Nontrivial spin orders with magnetic chirality emerge in a particular class of magnetic materials with structural chirality, which are frequently referred to as chiral magnets. Various interesting physical properties are expected to be induced in chiral magnets through the coupling of chiral magnetic orders with conduction electrons and electromagnetic fields. One promising candidate for achieving these couplings is a chiral spin soliton lattice. Here, we review recent experimental observations mainly carried out on the monoaxial chiral magnetic crystal CrNb_3S_6 via magnetic imaging using electron, neutron, and X-ray beams and magnetoresistance measurements, together with the strategy for synthesizing chiral magnetic materials and underlying theoretical backgrounds. The chiral soliton lattice appears under a magnetic field perpendicular to the chiral helical axis and is very robust and stable with phase coherence on a macroscopic length scale. The tunable and topological nature of the chiral soliton lattice gives rise to nontrivial physical properties. Indeed, it is demonstrated that the interlayer magnetoresistance scales to the soliton density, which plays an essential role as an order parameter in chiral soliton lattice formation, and becomes quantized with the reduction of the system size. These interesting features arising from macroscopic phase coherence unique to the chiral soliton lattice will lead to the exploration of routes to a new paradigm for applications in spin electronics using spin phase coherence. (author)

  10. 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.

  11. Electron tomography of porous materials and magnetic nanoparticles

    International Nuclear Information System (INIS)

    Uusimäki, T.

    2015-01-01

    Electron tomography, as carried out in a transmission electron microscope is a method to reveal the three dimensional structure of the sample at the nanometer scale. It is based on tilting the sample and recording subsequent images at different projections angles. Using specific reconstruction algorithms the density distribution of the sample can then be reproduced. In this thesis, electron tomography has been implemented for material science specimens and more rigorously to porous media infiltrated with magnetic nanoparticles. The volume and spatial distribution along with the knowledge of the demagnetizing factors were then used within a magnetic Monte Carlo simulation to predict the magnetic response of the nanoparticle assembly. The local curvature of nanoparticles within the template, known to be a critical geometrical parameter influencing material properties, was extracted with two distinctive methods. Furthermore, new capabilities needed for image analysis and processing of the tilt series had to be implemented for improved alignments and segmentation. A new method to align the tilt series without depending on markers was written for obtaining high quality reconstructions. Also a comparison was made between different scanning TEM acquisition modes such as incoherent bright field and high angle annular dark field imaging modes with respect to resolution and contrast changes. (author) [de

  12. First principles calculations of the electronic structure and magnetic properties of Y(Fe,M)9.2 and Y(Fe,M)9.2C (M= Si, Ga, Zr)

    Science.gov (United States)

    Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

    2018-06-01

    The preferential site substitution of the Fe by Si, Ga and Zr in the Y(Fe,M)9.2 and Y(Fe,M)9.2C compounds, and the doping effects on the magnetic properties have been studied by the first-principles calculations. It is found that the doping of the Si or Zr can improve the thermodynamic stability of the 1:9 phase, while the substitution of the Fe by Ga makes it unstable. Si atom tends to enter the 3g crystal site and Zr prefers to occupy the 2e site when Y(Fe,M)9.2 and their carbides are synthesized. Although the substitution of the Fe by Si and Zr will reduce the total magnetic moments of the YFe9.2 and their carbides, the volumetric and the d-band narrowing effects caused by the doping can still modify the electron density distributions of the Fe near the Fermi level, improving the magnetic ordering temperature of the non-carbonated compound YFe9.2. The calculated magnetic ordering temperatures of Y(Fe,M)9.2C decrease with the increasing content of the doping elements M due to the stronger hybridization of the d bands in the carbides. For the rare-earth(RE) iron based intermetallics REFe9.2 with the TbCu7-type structure, it is suggested that Zr is able to stabilize the phase and enhance the magnetic ordering temperature, indicating the possible further application in the field of permanent magnets, which has not been reported before.

  13. 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...... the reference wave distortion from long-range fields affecting electron holography....

  14. Electronic structure of lanthanide scandates

    Science.gov (United States)

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

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . 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. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  15. The structural, electronic and magnetic properties of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Gangxu [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Xiang, Gang, E-mail: gxiang@scu.edu.cn [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Luo, Jia; Tang, Zhijie [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Zhang, Xi, E-mail: xizhang@scu.edu.cn [College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China)

    2015-06-15

    We systematically investigate the ground-state magnetic properties of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters (x=0, 2, 4, 6, and 8) within the framework of density functional theory (DFT) using a strategy that successively adopts the particle swarm optimization (CALYPSO) code and fixed spin-moment (FSM) method. The results show that for Ga{sub 8−x}Mn{sub x}As{sub 8} in the ground states or low-lying isomers, Mn atoms tend to assemble at the core of the clusters and the ferrimagnetic Mn–Mn couplings are identified for Ga{sub 8−x}Mn{sub x}As{sub 8} (x=4, 6, and 8), while Ga{sub 8}As{sub 8} and Ga{sub 6}Mn{sub 2}As{sub 8} are nonmagnetic. The possibility of multiple ground states of Ga{sub 8−x}Mn{sub x}As{sub 8} (x=4, 6, and 8) is also demonstrated. The binding energy and LUMO–HOMO gap analysis show that Ga{sub 8−x}Mn{sub x}As{sub 8} clusters with large x are more likely synthesized and exhibit stronger chemical reactivity. - Highlights: • The ground-state structural and magnetic configurations of Ga{sub 8-x}Mn{sub x}As{sub 8} clusters are predicted by using the particle swarm optimization (CALYPSO) code and fixed spin-moment method. • For the ground state and low-lying isomers of Ga{sub 8−x}Mn{sub x}As{sub 8} clusters, Mn atoms are gathered at the core of cluster, and ferrimagnetic Mn–Mn coupling is found. • Ga{sub 8−x}Mn{sub x}As{sub 8} with large x is more likely formed and reacts with each other to create larger clusters.

  16. Quantum revivals in the motion of electron in magnetic field

    International Nuclear Information System (INIS)

    Filipowicz, P.; Mostowski, J.

    1981-01-01

    We show that the motion of a relativistic electron in constant homogeneous magnetic field exhibits quasiperiodic behaviour (quantum revivals) and discuss the possibility of their observation. (author)

  17. Microstructure characterization and magnetic properties of nano structured materials

    International Nuclear Information System (INIS)

    Sun, X.C.

    2000-01-01

    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 78 Si 9 B 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)

  18. 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)

  19. 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 ...

  20. First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

    International Nuclear Information System (INIS)

    Zhang Zhao-Fu; Zhou Tie-Ge; Zhao Hai-Yang; Wei Xiang-Lei

    2014-01-01

    The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C 3v and D 3h . The symmetry will deviate from exact C 3v and D 3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μ B for Lu, Ta and Ir; 1μ B for Hf, W, Pt and Hg; 2μ B for Re and Au; and 3μ B for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries. (condensed matter: structural, mechanical, and thermal properties)

  1. 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.

  2. Structural safety features for superconducting magnets

    International Nuclear Information System (INIS)

    Lehner, J.; Reich, M.; Powell, J.; Bezler, P.; Gardner, D.; Yu, W.; Chang, T.Y.

    1975-01-01

    A survey has been carried out for various potential structural safety problems of superconducting fusion magnets. These areas include: (1) Stresses due to inhomogeneous temperature distributions in magnets where normal regions have been initiated. (2) Stress distributions and yield forces due to cracks and failed regions. (3) Superconducting magnet response due to seismic excitation. These analyses have been carried out using a variety of large capacity finite element computer codes that allow for the evaluation of stresses in elastic or elastic-plastic zones and around singularities in the magnet structure. Thus far, these analyses have been carried out on UWMAK-I type magnet systems

  3. Coronal Magnetic Field Lines and Electrons Associated with Type III

    Indian Academy of Sciences (India)

    Coronal Magnetic Field Lines and Electrons Associated with Type III–V Radio Bursts in a Solar Flare ... velocities of the electron streams associated with the above two types of bursts indicate ... Journal of Astrophysics and Astronomy | News ...

  4. Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel

    Science.gov (United States)

    Santos-Carballal, David; Ngoepe, Phuti E.; de Leeuw, Nora H.

    2018-02-01

    The spinel-structured lithium manganese oxide (LiMn2O4 ) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of the inversion thermodynamics and electronic behavior of LiMn2O4 derived from spin-polarized density functional theory calculations with a Hubbard Hamiltonian and long-range dispersion corrections (DFT+U-D3). Based on the analysis of the configurational free energy, we have elucidated a partially inverse equilibrium cation distribution for the LiMn2O4 spinel. This equilibrium degree of inversion is rationalized in terms of the crystal field stabilization effects and the difference between the size of the cations. We compare the atomic charges with the oxidation numbers for each degree of inversion. We found segregation of the Mn charge once these ions occupy the tetrahedral and octahedral sites of the spinel. We have obtained the atomic projections of the electronic band structure and density of states, showing that the normal LiMn2O4 has half-metallic properties, while the fully inverse spinel is an insulator. This material is in the ferrimagnetic state for the inverse and partially inverse cation arrangement. The optimized lattice and oxygen parameters, as well as the equilibrium degree of inversion, are in agreement with the available experimental data. The partial equilibrium degree of inversion is important in the interpretation of the lithium ion migration and surface properties of the LiMn2O4 spinel.

  5. In-situ magnetization/heating electron holography to study the magnetic ordering in arrays of nickel metallic nanowires

    Directory of Open Access Journals (Sweden)

    Eduardo Ortega

    2018-05-01

    Full Text Available Magnetic nanostructures of different size, shape, and composition possess a great potential to improve current technologies like data storage and electromagnetic sensing. In thin ferromagnetic nanowires, their magnetization behavior is dominated by the competition between magnetocrystalline anisotropy (related to the crystalline structure and shape anisotropy. In this way electron diffraction methods like precession electron diffraction (PED can be used to link the magnetic behavior observed by Electron Holography (EH with its crystallinity. Using off-axis electron holography under Lorentz conditions, we can experimentally determine the magnetization distribution over neighboring nanostructures and their diamagnetic matrix. In the case of a single row of nickel nanowires within the alumina template, the thin TEM samples showed a dominant antiferromagnetic arrangement demonstrating long-range magnetostatic interactions playing a major role.

  6. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  7. Defect-induced magnetic structure of CuMnSb

    Czech Academy of Sciences Publication Activity Database

    Máca, František; Kudrnovský, Josef; Drchal, Václav; Turek, I.; Stelmakhovych, O.; Beran, Přemysl; Llobet, A.; Martí, Xavier

    2016-01-01

    Roč. 94, č. 9 (2016), 1-9, č. článku 094407. ISSN 2469-9950 R&D Projects: GA ČR GB14-37427G Institutional support: RVO:68378271 ; RVO:61389005 Keywords : CuMnSb * electronic structure * defects * magnetic order * ab initio calculations * neutron diffraction analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.836, year: 2016

  8. Anomalous electronic structure and magnetoresistance in TaAs2.

    Science.gov (United States)

    Luo, Yongkang; McDonald, R D; Rosa, P F S; Scott, B; Wakeham, N; Ghimire, N J; Bauer, E D; Thompson, J D; Ronning, F

    2016-06-07

    The change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. Density functional calculations find that TaAs2 is a new topological semimetal [ℤ2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

  9. Effects of cationic substitution on the electronic and magnetic properties of manganocuprate with a layered Eu3Ba2Mn2Cu2O12 structure

    International Nuclear Information System (INIS)

    Matsubara, Ichiro; Funahashi, Ryoji; Ueno, Kazuo; Ishikawa, Hiroshi; Kida, Noriaki; Ohno, Nobuhito

    1998-01-01

    Systematic studies on the effect of substitutions on the layered manganocuprate Eu 3 Ba 2 Mn 2 Cu 2 O 12 have been conducted. To introduce holes, the authors have made substitutions of Ca for Eu and/or Sc for Mn, (Eu 3-x Ca x )Ba 2 (Mn 2-y Sc y )Cu 2 O 12 . Single-phase compounds are obtained over a fairly wide range of x and y values for x ≤ 0.7 (y = 0), x ≤ 0.5 (y = 0.5), and x ≤ 0.1 (y = 1.0). The doped holes are received predominantly at the Mn-O site and change the charge of Mn from 3+ to 4+, and no superconductivity has been obtained for any sample. The electronic ground state of (Eu 3-x Ca x )Ba 2 (Mn 2-y Sc y )Cu 2 O 12 is discussed by comparing with that of the three-dimensional perovskite La 1-x Ca x MnO 3 and K 2 NiF 4 -type La 1-x Sr 1+x MnO 4 compounds. The substitution of Sr for Ba gives rise to a different crystal structure, the Sr 3 Ti 2 O 7 structure

  10. Powder Neutron Diffraction and Magnetic structures

    International Nuclear Information System (INIS)

    Vigneron, F.

    1986-01-01

    The determination of the magnetic structures of materials (ferromagnetic, antiferromagnetic, helimagnetic, .) can be achieved only by neutron diffraction. A general survey of the powder technique is given: 2-axis spectrometer and analysis of the magnetic data. For the REBe/sb13/ intermetallic compounds (RE = Rare Earth), commensurate and/or incommensurate magnetic structures are observed and discussed as a function of RE (Gd, Tb, Dy, Ho, Er)

  11. Ultrathin magnetic structures II measurement techniques and novel magnetic properties

    CERN Document Server

    Heinrich, Bretislav

    2006-01-01

    The ability to understand and control the unique properties of interfaces has created an entirely new field of magnetism, with profound impact in technology and serving as the basis for a revolution in electronics. Our understanding of the physics of magnetic nanostructures has also advanced significantly. This rapid development has generated a need for a comprehensive treatment that can serve as an introduction to the field for those entering it from diverse fields, but which will also serve as a timely overview for those already working in this area. The four-volume work Ultra-Thin Magnetic

  12. Effects of the magnetic field on the structure of materials

    International Nuclear Information System (INIS)

    Nakajima, Tetsuo

    1984-02-01

    This is a report of the ''Meeting on the effects of a magnetic field on the structure of materials'' held at KEK, Japan. The purpose of the Meeting was to study the diffraction of SR X-ray in a magnetic field. It was found that the effects of a magnetic field have been seen in various substnaces. The effects are due to the Zeeman effect, the Lamor diamagnetism, the Landau diamagnetism, the Meissner effect and the polarization effect. The topics discussed at the Meeting were the structure study of biological specimens by field orientation, the study of cell structure by field orientation, the phase transition under a strong pulse field, the behavior of high molecular liquid crystal in a magnetic field, the change of the f-electron density of the Tb 3+ ions in Tb IG in a magnetic field at low temperature, an electromagnet loaded on a goniometer and an in-situ observation system for the structure of magnetic domain, the control of structural phase transition by a magnetic field, the use of synchrotron orbit radiation for the structural analysis of random systems, and the field effect on chemical reactions. (Kato, T.)

  13. Electron-vibron coupling effects on electron transport via a single-molecule magnet

    NARCIS (Netherlands)

    McCaskey, A.; Yamamoto, Y.; Warnock, M.; Burzuri, E.; Van der Zant, H.S.J.; Park, K.

    2015-01-01

    We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe4, by using a model Hamiltonian with parameter values obtained from density-functional theory (DFT). The magnetic anisotropy parameters,

  14. Electronic structure study of wide band gap magnetic semiconductor (La0.6Pr0.4)0.65Ca0.35MnO3 nanocrystals in paramagnetic and ferromagnetic phases

    Science.gov (United States)

    Dwivedi, G. D.; Joshi, Amish G.; Kumar, Shiv; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L.; Ghosh, A. K.; Chatterjee, Sandip

    2016-04-01

    X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La0.6Pr0.4)0.65Ca0.35MnO3 near Fermi-level. XMCD results indicate that Mn3+ and Mn4+ spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La0.6Pr0.4)0.65Ca0.35MnO3 system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below TC. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

  15. Electronic and magnetic properties of organic conductors (DMET)2MBr4 (M=Fe, Ga)

    International Nuclear Information System (INIS)

    Enomoto, Kengo; Miyazaki, Akira; Enoki, Toshiaki; Yamaura, Jun-ichi

    2003-01-01

    (DMET) 2 MBr 4 (M=Fe, Ga) are isostructural organic conductors whose crystal structure consists of an alternate stacking of quasi one-dimensional chain-based donor layers and anion square lattices. The resistivity, ESR, magnetic susceptibility, magnetization, and magnetoresistance of these salts were investigated in order to clarify the correlation between the electronic structure and the magnetism. The electronic structures of both salts are metallic down to T MI - 40 K, below which a Mott insulating state is stabilized, accompanied by an SDW transition at T SDW - 25 K. The FeBr 4 salt with Fe 3+ (S=5/2) localized spins undergoes an antiferromagnetic transition at T N = 3.7 K. In the FeBr 4 salt, the magnetization curves, which show field-direction-dependent anomalies in addition to a spin-flop transition, are demonstrated to have a participation of donor π-electron spins in the magnetization processes. The field dependence of the magnetoresistances below T N tracks faithfully that of the magnetization, where the donor π-electrons and Fe 3+ d-electrons are responsible for the former and the latter, respectively. This clearly demonstrates the presence of the π-d interaction that plays an important role in the interplay between electron transport and magnetism. (author)

  16. Magnetic holes in the dipolarized magnetotail: ion and electron anisotropies

    Science.gov (United States)

    Shustov, P.; Artemyev, A.; Zhang, X. J.; Yushkov, E.; Petrukovich, A. A.

    2017-12-01

    We conduct statistics on magnetic holes observed by THEMIS spacecraft in the near-Earth magnetotail. Groups of holes are detected after dipolarizations in the quiet, equatorial plasma sheet. Magnetic holes are characterized by significant magnetic field depressions (up to 50%) and strong electron currents ( 10-50 nA/m2), with spatial scales much smaller than the ion gyroradius. These magnetic holes are populated by hot (>10 keV), transversely anisotropic electrons supporting the pressure balance. We present statistical properties of these sub-ion scale magnetic holes and discuss possible mechanisms on the hole formation.

  17. Electron-assisted magnetization tunneling in single spin systems

    Science.gov (United States)

    Balashov, Timofey; Karlewski, Christian; Märkl, Tobias; Schön, Gerd; Wulfhekel, Wulf

    2018-01-01

    Magnetic excitations of single atoms on surfaces have been widely studied experimentally in the past decade. Lately, systems with unprecedented magnetic stability started to emerge. Here, we present a general theoretical investigation of the stability of rare-earth magnetic atoms exposed to crystal or ligand fields of various symmetry and to exchange scattering with an electron bath. By analyzing the properties of the atomic wave function, we show that certain combinations of symmetry and total angular momentum are inherently stable against first or even higher-order interactions with electrons. Further, we investigate the effect of an external magnetic field on the magnetic stability.

  18. Observation of Magnetic Induction Distribution by Scanning Interference Electron Microscopy

    Science.gov (United States)

    Takahashi, Yoshio; Yajima, Yusuke; Ichikawa, Masakazu; Kuroda, Katsuhiro

    1994-09-01

    A scanning interference electron microscope (SIEM) capable of observing magnetic induction distribution with high sensitivity and spatial resolution has been developed. The SIEM uses a pair of fine coherent scanning probes and detects their relative phase change by magnetic induction, giving raster images of microscopic magnetic distributions. Its performance has been demonstrated by observing magnetic induction distributed near the edge of a recorded magnetic storage medium. Obtained images are compared with corresponding images taken in the scanning Lorentz electron microscope mode using the same microscope, and the differences between them are discussed.

  19. Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

    Science.gov (United States)

    Kazemi, Samira; Moradian, Rostam

    2018-05-01

    We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

  20. Photodetachment electron flux of H− in combined electric and magnetic fields with arbitrary orientation

    International Nuclear Information System (INIS)

    Wang, De-hua

    2013-01-01

    Highlights: •On the basis of the semiclassical theory, the photodetachment electron flux of H − in combined electric field and magnetic field with arbitrary orientation has been studied for the first time. •Our calculation results suggest that the electron flux distributions on the detector plane is not only related to the angle between the electric and magnetic fields, but also related to the electron energy. •Our studies may guide the future experimental researches in the photodetachment microscopy of some more complex negative ions in the presence of external fields. -- Abstract: On the basis of the semi-classical theory, we calculate the photodetachment electron flux of H − in combined electric field and magnetic field with arbitrary orientation. Our results suggest that the electron flux distributions on the detector plane is not only related to the angle between the electric and magnetic fields, but also related to the electron energy. With the increase of the angle between the electric and magnetic field, the oscillating region in the electron flux distributions becomes smaller. In addition, we find with the increase of the detached electron's energy, the oscillating structure in the flux distributions becomes much more complicated. Therefore, the oscillation in the detached electron flux distributions can be controlled by adjusting the angle between the electric and magnetic field and the detached electron's energy. We hope that our studies may guide the future experimental researches in the photodetachment microscopy of negative ion in the presence of external fields

  1. Electronic and crystal structure, EPR and magnetic investigations of YF{sub 3}:1%RE (RE = Pr, Ho, Er and Tm) and LaF{sub 3}:1%Pr nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Talik, E., E-mail: talik@us.edu.pl [Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007 Katowice (Poland); Zajdel, P.; Guzik, A.; Skrzypek, D. [Institute of Physics, University of Silesia, ul. Uniwersytecka 4, 40-007 Katowice (Poland); Lipińska, L.; Michalska, M. [Institute of Electronic Materials Technology, ul. Wólczyńska 133, 01-919 Warszawa (Poland)

    2014-12-15

    Highlights: • The thermal decomposition method was successfully applied for the first time in order to obtain the good quality nanocrystals of YF{sub 3}:1%RE. • For YF{sub 3}:1%Pr and LaF{sub 3}:1%Pr extra phase PrF{sub 3} was found. • The XPS energy gap is about 10 eV. • Surface contamination can be responsible for the deterioration of the optical properties of the composites. - Abstract: A new chemical synthesis route by a thermal decomposition of nitrates and acetates, preceded by solution displacement reaction, was successfully applied to obtain the YF{sub 3}:1%RE (RE = Pr, Ho, Er and Tm) and LaF{sub 3}:1%Pr nanocrystals. The samples were characterized by the following methods: X-ray diffraction, scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), magnetic susceptibility thermal dependence measurements and electron paramagnetic resonance (EPR). The obtained YF{sub 3}:1%RE (RE = Pr, Ho, Er and Tm) materials crystallized with orthorhombic symmetry, whilst LaF{sub 3}:1%Pr exhibits hexagonal structure. Chemical composition determined by EDX, XPS and magnetic measurements was close to nominal formula. SEM images show the nanometric size of the grains. Surface contamination can be suggested to be responsible for the deterioration of the optical properties of the composites.

  2. Structural and magnetic stability of Fe{sub 2}NiSi

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Dinesh C., E-mail: idu.idris@gmail.com; Bhat, Idris Hamid, E-mail: idu.idris@gmail.com; Chauhan, Mamta, E-mail: idu.idris@gmail.com [Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior - 474011 (India)

    2014-04-24

    Full-potential ab-initio calculations in the stable F-43m phase have been performed to investigate the structural and magnetic properties of Fe{sub 2}NiSi inverse Heusler alloys. The spin magnetic moment distributions show that present material is ferromagnetic in stable F-43m phase. Further, spin resolved electronic structure calculations show that the discrepancy in magnetic moments of Fe-I and Fe-II depend upon the hybridization of Fe with the main group element. It is found that the main group electron concentration is predominantly responsible in establishing the magnetic properties, formation of magnetic moments and the magnetic order for present alloy.

  3. Size Induced Structural and Magnetic Properties of Nanostructured ...

    African Journals Online (AJOL)

    Their structural and magnetic properties were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM) measurements. The average crystallite size of CoFe2O4was observed to increase from 23 to 65 nm as the annealing temperature was increased from ...

  4. 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

  5. Structural peculiarities in magnetic small particles

    International Nuclear Information System (INIS)

    Haneda, K.; Morrish, A.H.

    1993-01-01

    Nanostructured magnetic materials, consisting of nanometer-sized crystallites, are currently a developing subject. Evidence has been accumulating that they possess properties that can differ substantially from those of bulk materials. This paper illustrates how Moessbauer spectroscopy can yield useful information on the structural peculiarities associated with these small particles. As illustrations, metallic iron and iron-oxide systems are considered in detail. The subjects discussed include: (1) Phase stabilities in small particles, (2) deformed or nonsymmetric atomic arrangements in small particles, and (3) peculiar magnetic structures or non-collinear spin arrangements in small magnetic oxide particles that are correlated with lower specific magnetizations as compared to the bulk values. (orig.)

  6. Large acceptance magnetic spectrometers for polarized deep inelastic electron scattering

    International Nuclear Information System (INIS)

    Petratos, G.G.; Eisele, R.L.; Gearhart, R.A.; Hughes, E.W.; Young, C.C.

    1991-10-01

    The design of two magnetic spectrometers for the measurement of the spin-dependent structure function g 1 n of the neutron and a test of the Bjorken sum rule is described. The measurement will consist of scattering 23 GeV polarized electrons off a polarized 3 He target and detecting scattered electrons of 7 to 18 GeV at 4.5 degree and 7 degree. Each spectrometer is based on two large aperture dipole magnets bending in opposite directions. This ''reverse'' deflection design doubles the solid angle as compared to the conventional design of same direction bends used in previous experiments. Proper choice of the deflection angles and the distance between the two dipoles in each spectrometer allows background photons from radiative processes to reach the detectors only after at least two bounces off the spectrometer vacuum walls, resulting in an expected tolerable background. Each spectrometer is equipped with a pair of Cerenkov detectors, a pair of scintillation hodoscopes and a lead-glass shower calorimeter providing electron and pion identification with angular and momentum resolutions sufficient for the experimental measurement. 7 refs., 8 figs., 1 tab

  7. 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...... of compressible strips in the potential profile and the electron density. We numerically solve the Dirac equations describing the electron dynamics in quantum dots, and we demonstrate that compressible strips lead to the appearance of plateaus in the electron energies as a function of the magnetic field. Finally...

  8. Structural investigation of chemically synthesized ferrite magnetic nanomaterials

    Science.gov (United States)

    Uyanga, E.; Sangaa, D.; Hirazawa, H.; Tsogbadrakh, N.; Jargalan, N.; Bobrikov, I. A.; Balagurov, A. M.

    2018-05-01

    In recent times, interest in ferrite magnetic nanomaterials has considerably grown, mainly due to their highly promising medical and biological applications. Spinel ferrite powder samples, with high heat generation abilities in AC magnetic fields, were studied for their application to the hyperthermia treatment of cancer tumors. These properties of ferrites strongly depend on their chemical composition, ion distribution between crystallographic positions, magnetic structure and method of preparation. In this study, crystal and magnetic structures of several magnetic spinels were investigated by neutron diffraction. The explanation of the mechanism triggering the heat generation ability in the magnetic materials, and the electronic and magnetic states of ferrite-spinel type structures, were theoretically defined by a first-principles method. Ferrites with the composition of CuxMg1-xFe2O4 have been investigated as a heat generating magnetic nanomaterial. Atomic fraction of copper in ferrite was varied between 0 and 100% (that is, x between 0 and 1.0 with 0.2 steps), with the copper dope limit corresponding to appear a tetragonal phase.

  9. Electron holography of magnetic field generated by a magnetic recording head.

    Science.gov (United States)

    Goto, Takayuki; Jeong, Jong Seok; Xia, Weixing; Akase, Zentaro; Shindo, Daisuke; Hirata, Kei

    2013-06-01

    The magnetic field generated by a magnetic recording head is evaluated using electron holography. A magnetic recording head, which is connected to an electric current source, is set on the specimen holder of a transmission electron microscope. Reconstructed phase images of the region around the magnetic pole show the change in the magnetic field distribution corresponding to the electric current applied to the coil of the head. A simulation of the magnetic field, which is conducted using the finite element method, reveals good agreement with the experimental observations.

  10. Electronic structure properties of UO2 as a Mott insulator

    Science.gov (United States)

    Sheykhi, Samira; Payami, Mahmoud

    2018-06-01

    In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

  11. High-field permanent-magnet structures

    International Nuclear Information System (INIS)

    Leupoid, H.A.

    1989-01-01

    This patent describes a permanent magnet structure. It comprises an azimuthally circumscribed section of a hollow hemispherical magnetic flux source, the magnetic orientation in the section with respect to the polar axis being substantially equal to twice the polar angle, a superconducting planar sheet abutting one flat face of the section along a longitudinal meridian, and at least one other planar sheet of selected material abutting another flat face of the section and perpendicular to the first-mentioned sheet

  12. Generation of magnetic structures on the solar photosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gangadhara, R. T.; Krishan, V. [Indian Institute of Astrophysics, Bangalore-560034 (India); Bhowmick, A. K.; Chitre, S. M., E-mail: ganga@iiap.res.in [Centre for Excellence in Basic Sciences, University of Mumbai, Mumbai-400098 (India)

    2014-06-20

    The lower solar atmosphere is a partially ionized plasma consisting of electrons, ions, and neutral atoms. In this, which is essentially a three-fluid system, the Hall effect arises from the treatment of the electrons and ions as two separate fluids and the ambipolar diffusion arises from the inclusion of neutrals as the third fluid. The Hall effect and ambipolar diffusion have been shown to be operational in a region beginning from near the photosphere up to the chromosphere. In a partially ionized plasma, the magnetic induction is subjected to ambipolar diffusion and the Hall drift in addition to the usual resistive dissipation. These nonlinear effects create sharp magnetic structures which then submit themselves to various relaxation mechanisms. A first-principles derivation of these effects in a three-fluid system and an analytic solution to the magnetic induction equation in a stationary state are presented, which in the general case includes the Hall effect, ambipolar diffusion, and ohmic dissipation. The temporal evolution of the magnetic field is then investigated under the combined as well as the individual effects of the Hall drift and ambipolar diffusion to demonstrate the formation of steep magnetic structures and the resultant current sheet formation. These structures have just the right features for the release of magnetic energy into the solar atmosphere.

  13. Structure and Magnetic Properties of Rare Earth Doped Transparent Alumina

    Science.gov (United States)

    Limmer, Krista; Neupane, Mahesh; Chantawansri, Tanya

    Recent experimental studies of rare earth (RE) doped alumina suggest that the RE induced novel phase-dependent structural and magnetic properties. Motivated by these efforts, the effects of RE doping of alpha and theta alumina on the local structure, magnetic properties, and phase stability have been examined in this first principles study. Although a direct correlation between the magnetic field dependent materials properties observed experimentally and calculated from first principles is not feasible because of the applied field and the scale, the internal magnetic properties and other properties of the doped materials are evaluated. The RE dopants are shown to increase the substitutional site volume as well as increasingly distort the site structure as a function of ionic radii. Doping both the alpha (stable) and theta (metastable) phases enhanced the relative stability of the theta phase. The energetic doping cost and internal magnetic moment were shown to be a function of the electronic configuration of the RE-dopant, with magnetic moment directly proportional to the number of unpaired electrons and doping cost being inversely related.

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

    KAUST Repository

    Wang, Hao; Eyert, Volker; Schwingenschlö gl, Udo

    2011-01-01

    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

  15. Magnetic effects in the paraxial regime of elastic electron scattering

    Science.gov (United States)

    Edström, Alexander; Lubk, Axel; Rusz, Ján

    2016-11-01

    Motivated by a recent claim [Phys. Rev. Lett. 116, 127203 (2016), 10.1103/PhysRevLett.116.127203] that electron vortex beams can be used to image magnetism at the nanoscale in elastic scattering experiments, using transmission electron microscopy, a comprehensive computational study is performed to study magnetic effects in the paraxial regime of elastic electron scattering in magnetic solids. Magnetic interactions from electron vortex beams, spin polarized electron beams, and beams with phase aberrations are considered, as they pass through ferromagnetic FePt or antiferromagnetic LaMnAsO. The magnetic signals are obtained by comparing the intensity over a disk in the diffraction plane for beams with opposite angular momentum or aberrations. The strongest magnetic signals are obtained from vortex beams with large orbital angular momentum, where relative magnetic signals above 10-3 are indicated for 10 ℏ orbital angular momentum, meaning that relative signals of one percent could be expected with the even larger orbital angular momenta, which have been produced in experimental setups. All results indicate that beams with low acceleration voltage and small convergence angles yield stronger magnetic signals, which is unfortunately problematic for the possibility of high spatial resolution imaging. Nevertheless, under atomic resolution conditions, relative magnetic signals in the order of 10-4 are demonstrated, corresponding to an increase with one order of magnitude compared to previous work.

  16. 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.

  17. Simulation study on avoiding runaway electron generation by magnetic perturbations

    International Nuclear Information System (INIS)

    Tokuda, S.; Yoshino, R.; Matsumoto, T.; Hudson, S.R.; Kawano, Y.; Takizuka, T.

    2001-01-01

    Simulations have demonstrated that magnetic islands having the widths expected on the major disruption cause the collisionless loss of the relativistic electrons, and that the resultant loss rate is high enough to avoid or to suppress the runaway generation. It is because, for the magnetic fluctuations in the disruption, the loss of the electron confinement due to the breakdown of the toroidal momentum conservation overwhelms the runaway electron confinement due to the phase-averaging effect of relativistic electrons. Simulation results agree closely with recent experiments on fast plasma shutdown, showing that it is possible to prevent the generation of runaway electrons. (author)

  18. 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.

  19. 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...

  20. 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.

  1. A permanent magnet electron beam spread system used for a low energy electron irradiation accelerator

    International Nuclear Information System (INIS)

    Huang Jiang; Xiong Yongqian; Chen Dezhi; Liu Kaifeng; Yang Jun; Li Dong; Yu Tiaoqin; Fan Mingwu; Yang Bo

    2014-01-01

    The development of irradiation processing industry brings about various types of irradiation objects and expands the irradiation requirements for better uniformity and larger areas. This paper proposes an innovative design of a permanent magnet electron beam spread system. By clarifying its operation principles, the author verifies the feasibility of its application in irradiation accelerators for industrial use with the examples of its application in electron accelerators with energy ranging from 300 keV to 1 MeV. Based on the finite element analyses of electromagnetic fields and the charged particle dynamics, the author also conducts a simulation of electron dynamics in magnetic field on a computer. The results indicate that compared with the traditional electron beam scanning system, this system boosts the advantages of a larger spread area, non-power supply, simple structure and low cost, etc., which means it is not only suitable for the irradiation of objects with the shape of tubes, strips and panels, but can also achieve a desirable irradiation performance on irregular constructed objects of large size. (authors)

  2. Phase stability and electronic structure of transition-metal aluminides

    International Nuclear Information System (INIS)

    Carlsson, A.E.

    1992-01-01

    This paper will describe the interplay between die electronic structure and structural energetics in simple, complex, and quasicrystalline Al-transition metal (T) intermetallics. The first example is the Ll 2 -DO 22 competition in Al 3 T compounds. Ab-initio electronic total-energy calculations reveal surprisingly large structural-energy differences, and show that the phase stability of both stoichiometric and ternary-substituted compounds correlates closely with a quasigap in the electronic density of states (DOS). Secondly, ab-initio calculations for the structural stability of the icosahedrally based Al 12 W structure reveal similar quasigap effects, and provide a simple physical explanation for the stability of the complex aluminide structures. Finally, parametrized tight-binding model calculations for the Al-Mn quasicrystal reveal a large spread in the local Mn DOS behavior, and support a two-site model for the quasicrystal's magnetic behavior

  3. Nano-structured thin films : a Lorentz transmission electron microscopy and electron holography study

    NARCIS (Netherlands)

    Hosson, J.Th.M. de; Raedt, H.A. De; Zhong, ZY; Saka, H; Kim, TH; Holm, EA; Han, YF; Xie, XS

    2005-01-01

    This paper aims at applying advanced transmission electron microscopy (TEM) to functional materials, such as ultra-soft magnetic films for high-frequency inductors, to reveal the structure-property relationship. The ultimate goal is to delineate a more quantitative way to obtain information of the

  4. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlö gl, Udo; Schuster, Cosima B.; Fré sard, Raymond

    2009-01-01

    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

  5. 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.

  6. Exploring the magnetic and organic microstructures with photoemission electron microscope

    International Nuclear Information System (INIS)

    Wei, D.H.; Chan, Yuet-Loy; Hsu, Yao-Jane

    2012-01-01

    Highlights: ► PEEM with polarized photon enables additional image contrasts and physical insights. ► XMCD-based images reveal the shape-dependent domains in Ni80Fe20 microstructures. ► XLD-based images confirm the success of molecular orientation controls. ► The two interfaces in Co–Pn–Co structures are magnetically and chemically different. -- Abstract: We present photoemission electron microscopy (PEEM) studies on geometrically constrained ferromagnetic, organic, and organics–ferromagnet hybrid structures. Powered by an elliptically polarized undulator, the PEEM at Taiwan Light Source (TLS) is capable of recording polarization enhanced X-ray images and has been employed to examine the domain configurations in a lithographically patterned permalloy film as well as the orientations of pentacene molecules adsorbed on self-assembled monolayers (SAMs) modified gold surfaces. In addition, magnetic images acquired on cobalt/pentacene and pentacene/cobalt bilayers reveal that in hybrid structures the order of thin film deposition can lead to distinct domain configurations. Spectroscopic evidence further suggests that there is significant orbital hybridization at the interface where metallic cobalt was deposited directly on organic pentacene.

  7. Exploring the magnetic and organic microstructures with photoemission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Wei, D.H., E-mail: dhw@nsrrc.org.tw [National Synchrotron Radiation Research Center, Hsinchu Science Park, 30076 Hsinchu, Taiwan (China); Chan, Yuet-Loy; Hsu, Yao-Jane [National Synchrotron Radiation Research Center, Hsinchu Science Park, 30076 Hsinchu, Taiwan (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer PEEM with polarized photon enables additional image contrasts and physical insights. Black-Right-Pointing-Pointer XMCD-based images reveal the shape-dependent domains in Ni80Fe20 microstructures. Black-Right-Pointing-Pointer XLD-based images confirm the success of molecular orientation controls. Black-Right-Pointing-Pointer The two interfaces in Co-Pn-Co structures are magnetically and chemically different. -- Abstract: We present photoemission electron microscopy (PEEM) studies on geometrically constrained ferromagnetic, organic, and organics-ferromagnet hybrid structures. Powered by an elliptically polarized undulator, the PEEM at Taiwan Light Source (TLS) is capable of recording polarization enhanced X-ray images and has been employed to examine the domain configurations in a lithographically patterned permalloy film as well as the orientations of pentacene molecules adsorbed on self-assembled monolayers (SAMs) modified gold surfaces. In addition, magnetic images acquired on cobalt/pentacene and pentacene/cobalt bilayers reveal that in hybrid structures the order of thin film deposition can lead to distinct domain configurations. Spectroscopic evidence further suggests that there is significant orbital hybridization at the interface where metallic cobalt was deposited directly on organic pentacene.

  8. 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...

  9. Electromagnetic radiation of electrons in periodic structures

    International Nuclear Information System (INIS)

    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 and the Smith-Purcell effect. Characteristics of such radiation sources and perspectives of their usage are discussed. The recent experimental results as well as their interpretation are presented. (orig.)

  10. 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

  11. Electronic structure of nitrides PuN and UN

    Science.gov (United States)

    Lukoyanov, A. V.; Anisimov, V. I.

    2016-11-01

    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 5 f 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 6 configuration and the jj-type coupling. An increase in the occupancy of the 5 f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN x β phase (La2O3-type structure). The theoretical results are in good agreement with the available experimental data.

  12. Electron Liquids in Semiconductor Quantum Structures

    International Nuclear Information System (INIS)

    Pinczuk, Aron

    2009-01-01

    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.

  13. Structural alloys for high field superconducting magnets

    International Nuclear Information System (INIS)

    Morris, J.W. Jr.

    1985-08-01

    Research toward structural alloys for use in high field superconducting magnets is international in scope, and has three principal objectives: the selection or development of suitable structural alloys for the magnet support structure, the identification of mechanical phenomena and failure modes that may influence service behavior, and the design of suitable testing procedures to provide engineering design data. This paper reviews recent progress toward the first two of these objectives. The structural alloy needs depend on the magnet design and superconductor type and differ between magnets that use monolithic and those that employ force-cooled or ICCS conductors. In the former case the central requirement is for high strength, high toughness, weldable alloys that are used in thick sections for the magnet case. In the latter case the need is for high strength, high toughness alloys that are used in thin welded sections for the conductor conduit. There is productive current research on both alloy types. The service behavior of these alloys is influenced by mechanical phenomena that are peculiar to the magnet environment, including cryogenic fatigue, magnetic effects, and cryogenic creep. The design of appropriate mechanical tests is complicated by the need for testing at 4 0 K and by rate effects associated with adiabatic heating during the tests. 46 refs

  14. Energization of electrons in a plasma beam entering a curved magnetic field

    International Nuclear Information System (INIS)

    Brenning, N.; Lindberg, L.; Eriksson, A.

    1980-09-01

    Earlier experiments have indicated that suprathermal electrons appear when a collisionless plasma flowing along a magnetic field enters a region where the magnetic field is curved. In the present investigation newly developed methods of He-spectroscopy based on the absolute intensities of the He I 3889 A and He II 4686 A lines are utilized to study the electron temperature and to estimate the population of non-thermal electrons. The density of helium added for the diagnostic purpose is so low that the flow is not disturbed. It is found that the intrusion of the plasma into a curved or transverse field gives rise to a slight increase (15-20%) in the electron temperature and a remarkable increase in the fraction of non-thermal (>100 eV) electrons from below 1% to as much as 20-25% of the total electron population. There are also indications that the energization of electrons is particularly efficient on that side of the plasma beam which becomes polarized to a positive potential when entering the curved field. The experiments are confined to the case of weak magnetic field, i.e. only the electrons are magnetically confined. New details of the electric field and potential structure are presented and discussed. Electric field components parallel to the magnetic field are likely to energize the electrons, probably through the run-away phenomenon. (Auth.)

  15. Effect of magnetic ion Ni doping for Cu in the CuO{sub 2} plane on electronic structure and superconductivity on Y123 cuprate

    Energy Technology Data Exchange (ETDEWEB)

    Cao Shixun; Li Pinglin; Cao Guixin; Zhang Jincang

    2003-05-15

    The YBa{sub 2}Cu{sub 3-x}Ni{sub x}O{sub 7-{delta}} with x=0-0.4 have been studied using positron annihilation technique. The changes of positron annihilation parameters with the Ni substitution concentration x are given. From the change of electronic density n{sub e} and T{sub c}, it would prove that the localized carriers (electron and hole) in Cu-O chain and CuO{sub 2} planes have enormous influence on superconductivity by affecting charge transfer between the reservoir layer and CuO{sub 2} planes.

  16. The magnetized electron-acoustic instability driven by a warm, field-aligned electron beam

    International Nuclear Information System (INIS)

    Sooklal, A.; Mace, R.L.

    2004-01-01

    The electron-acoustic instability in a magnetized plasma having three electron components, one of which is a field-aligned beam of intermediate temperature, is investigated. When the plasma frequency of the cool electrons exceeds the electron gyrofrequency, the electron-acoustic instability 'bifurcates' at sufficiently large propagation angles with respect to the magnetic field to yield an obliquely propagating, low-frequency electron-acoustic instability and a higher frequency cyclotron-sound instability. Each of these instabilities retains certain wave features of its progenitor, the quasiparallel electron-acoustic instability, but displays also new magnetic qualities through its dependence on the electron gyrofrequency. The obliquely propagating electron-acoustic instability requires a lower threshold beam speed for its excitation than does the cyclotron-sound instability, and for low to intermediate beam speeds has the higher maximum growth rate. When the plasma is sufficiently strongly magnetized that the plasma frequency of the cool electrons is less than the electron gyrofrequency, the only instability in the electron-acoustic frequency range is the strongly magnetized electron-acoustic instability. Its growth rate and real frequency exhibit a monotonic decrease with wave propagation angle and it grows at small to intermediate wave numbers where its parallel phase speed is approximately constant. The relevance of the results to the interpretation of cusp auroral hiss and auroral broadband electrostatic noise is briefly discussed

  17. Magnetic turbulent electron transport in a reversed field pinch

    International Nuclear Information System (INIS)

    Schoenberg, K.; Moses, R.

    1990-01-01

    A model of magnetic turbulent electron transport is presented. The model, based on the thermal conduction theory of Rechester and Rosenbluth, entails a Boltzmann description of electron dynamics in the long mean-free-path limit and quantitatively describes the salient features of superthermal electron measurements in the RFP edge plasma. Included are predictions of the mean superthermal electron energy, current density, and power flux asymmetry. A discussion of the transport model, the assumptions implicit in the model, and the relevance of this work to more general issue of magnetic turbulent transport in toroidal systems is presented. 32 refs., 3 figs

  18. Magnetic insulation of secondary electrons in plasma source ion implantation

    International Nuclear Information System (INIS)

    Rej, D.J.; Wood, B.P.; Faehl, R.J.; Fleischmann, H.H.

    1993-01-01

    The uncontrolled loss of accelerated secondary electrons in plasma source ion implantation (PSII) can significantly reduce system efficiency and poses a potential x-ray hazard. This loss might be reduced by a magnetic field applied near the workpiece. The concept of magnetically-insulated PSII is proposed, in which secondary electrons are trapped to form a virtual cathode layer near the workpiece surface where the local electric field is essentially eliminated. Subsequent electrons that are emitted can then be reabsorbed by the workpiece. Estimates of anomalous electron transport from microinstabilities are made. Insight into the process is gained with multi-dimensional particle-in-cell simulations

  19. 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.

  20. Electron cloud in various kinds of magnetic field of BEPCII

    International Nuclear Information System (INIS)

    Liu Yudong; Guo Zhiyuan; Qin Qing; Wang Jiuqing

    2006-01-01

    Electron cloud instability (ECI) may take place in a positron storage ring when the machine is operated with a multi-bunch positron beam. According to the actual shape of the vacuum chamber in the BEPCII, a programme which is different from the other simulation codes has been developed. Because of the distance between dipole magnet and sextupole, the quadrupole magnet of BEPCII is very short, much of the photoelectrons can be produced and can move in magnetic fields. The motion of electrons in various kinds of magnetic fields is studied in detail, especially for the solenoid field which will be wound in the vacuum pipe of BEPCII. Simulation shows that the solenoid field is very effective to confine the electrons to the vicinity of the vacuum chamber wall and to make an electron free region at the vacuum pipe centre. (authors)

  1. Design, simulation and construction of quadrupole magnets for focusing electron beam in powerful industrial electron accelerator

    Directory of Open Access Journals (Sweden)

    S KH Mousavi

    2015-09-01

    Full Text Available In this paper the design and simulation of quadrupole magnets and electron beam optical of that by CST Studio code has been studied. Based on simulation result the magnetic quadrupole has been done for using in beam line of first Iranian powerful electron accelerator. For making the suitable magnetic field the effects of material and core geometry and coils current variation on quadrupole magnetic field have been studied. For test of quadrupole magnet the 10 MeV beam energy and 0.5 pi mm mrad emittance of input beam has been considered. We see the electron beam through the quadrupole magnet focus in one side and defocus in other side. The optimum of distance between two quadrupole magnets for low emittance have been achieved. The simulation results have good agreement with experimental results

  2. MAGNETIC SPECTROMETER DESIGN FOR ELECTRON SCATTERING ABOVE 1 Bev

    Energy Technology Data Exchange (ETDEWEB)

    Schopper, H.

    1963-06-15

    Design considerations are discussed for magnetic spectrometer electron scattering investigations with the higher energy (above 1 Bev) electron sources which are being developed. The spectrometers are to be used to discriminate between elastic and inelastic processes. A momentum resolution of the order of one per cent is required for these experiments. Various spectrometers are compared according to their optical properties and the number of magnets they consist of. (R.E.U.)

  3. Large permanent magnet quadrupoles for an electron storage ring

    International Nuclear Information System (INIS)

    Herb, S.W.

    1987-01-01

    We have built large high quality permanent magnet quadrupoles for use as interaction region quadrupoles in the Cornell Electron Storage Ring where they must operate in the 10 kG axial field of the CLEO experimental detector. We describe the construction and the magnetic measurement and tuning procedures used to achieve the required field quality and stability. (orig.)

  4. Coronal Magnetic Field Lines and Electrons Associated with Type III ...

    Indian Academy of Sciences (India)

    P. Kishore

    2017-06-19

    Jun 19, 2017 ... of the electron streams that generate type V bursts, spread in the velocity spectrum, and the curvature of the magnetic field lines along which they travel. Keywords. Sun—corona—magnetic field—flares—radio bursts—polarization. 1. Introduction. Type V bursts are relatively unusual solar radio tran- sients.

  5. Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

    Science.gov (United States)

    Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

    2018-03-01

    We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

  6. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    Sharif Institute of Technology, and Institute for Physics and Mathematics, Tehran, Iran. †Institute for Materials Research, Tohoku University, Sendai, Japan. Abstract. ... The role of magnetic dopants has not been considered however. 2. Method.

  7. Electron Heat Flux in Pressure Balance Structures at Ulysses

    Science.gov (United States)

    Yamauchi, Yohei; Suess, Steven T.; Sakurai, Takashi; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    Pressure balance structures (PBSs) are a common feature in the high-latitude solar wind near solar minimum. Rom previous studies, PBSs are believed to be remnants of coronal plumes and be related to network activity such as magnetic reconnection in the photosphere. We investigated the magnetic structures of the PBSs, applying a minimum variance analysis to Ulysses/Magnetometer data. At 2001 AGU Spring meeting, we reported that PBSs have structures like current sheets or plasmoids, and suggested that they are associated with network activity at the base of polar plumes. In this paper, we have analyzed high-energy electron data at Ulysses/SWOOPS to see whether bi-directional electron flow exists and confirm the conclusions more precisely. As a result, although most events show a typical flux directed away from the Sun, we have obtained evidence that some PBSs show bi-directional electron flux and others show an isotropic distribution of electron pitch angles. The evidence shows that plasmoids are flowing away from the Sun, changing their flow direction dynamically in a way not caused by Alfven waves. From this, we have concluded that PBSs are generated due to network activity at the base of polar plumes and their magnetic structures axe current sheets or plasmoids.

  8. Electronic structure of deep impurity centers in silicon

    International Nuclear Information System (INIS)

    Oosten, A.B. van.

    1989-01-01

    This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

  9. 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

  10. Nanoscale spin-dependent transport of electrons and holes in Si-ferromagnet structures

    NARCIS (Netherlands)

    Ul Haq, E.

    Given the rapid development of magnetic data storage and spin-electronics into the realm of nanotechnology, the understanding of the spin-dependent electronic transport and switching behavior of magnetic structures at the nanoscale is an important issue. We have developed spin-sensitive techniques

  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 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. Accelerated Electron-Beam Formation with a High Capture Coefficient in a Parallel Coupled Accelerating Structure

    Science.gov (United States)

    Chernousov, Yu. D.; Shebolaev, I. V.; Ikryanov, I. M.

    2018-01-01

    An electron beam with a high (close to 100%) coefficient of electron capture into the regime of acceleration has been obtained in a linear electron accelerator based on a parallel coupled slow-wave structure, electron gun with microwave-controlled injection current, and permanent-magnet beam-focusing system. The high capture coefficient was due to the properties of the accelerating structure, beam-focusing system, and electron-injection system. Main characteristics of the proposed systems are presented.

  13. Magnetic Field Generation and Electron Acceleration in Relativistic Laser Channel

    International Nuclear Information System (INIS)

    Kostyukov, I.Yu.; Shvets, G.; Fisch, N.J.; Rax, J.M.

    2001-01-01

    The interaction between energetic electrons and a circularly polarized laser pulse inside an ion channel is studied. Laser radiation can be resonantly absorbed by electrons executing betatron oscillations in the ion channel and absorbing angular momentum from the laser. The absorbed angular momentum manifests itself as a strong axial magnetic field (inverse Faraday effect). The magnitude of this magnetic field is calculated and related to the amount of the absorbed energy. Absorbed energy and generated magnetic field are estimated for the small and large energy gain regimes. Qualitative comparisons with recent experiments are also made

  14. Wave functions for a relativistic electron in superstrong magnetic fields

    International Nuclear Information System (INIS)

    Dumitrescu, Gh.

    2003-01-01

    In the past decade few authors attempted to search interesting features of the radiation of a specific neutron star, the magnetar. In this paper we investigate some features of the motion of an electron in a strong magnetic field as it occurs in a magnetar atmosphere. We have applied the conditions of the super relativistic electrons in super-strong magnetic fields proposed by Gonthier et al. to express two specific spin operators and their eigenfunctions. We have done this in order to investigate into a further paper an estimation of the cross section in Compton process in strong and superstrong magnetic fields in relativistic regime. (author)

  15. 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.

  16. Electronic and magnetic properties of nonmetal atoms doped blue phosphorene: First-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Huiling; Yang, Hui [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Wang, Hongxia [College of Mathematics, Physics and Information Science, Zhejiang Ocean University, Zhoushan 316000 (China); Du, Xiaobo [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China); Yan, Yu, E-mail: yanyu@jlu.edu.cn [Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), Department of Physics, Jilin University, Changchun 130012 (China)

    2016-06-15

    Using first-principles calculations, we study the geometrical structure, electronic structure and magnetic properties of substitutionally doped blue phosphorene with a series of nonmetallic atoms, including F, Cl, B, N, C, Si and O. The calculated formation energies and molecular dynamics simulations indicate that F, Cl, B, N, C, Si and O doped blue phosphorene are stable. Moreover, the substitutional doping of F, Cl, B and N cannot induce the magnetism in blue phosphorene due to the saturation or pairing of the valence electron of dopant and its neighboring P atoms. In contrast, ground states of C, Si and O doped blue phosphorene are spin-polarized and the magnetic moments induced by a doping atom are all 1.0 μ{sub B}, which is attributed to the appearance of an unpaired valence electron of C and Si and the formation of a nonbonding 3p electron of a neighboring P atom around O. Furthermore, the magnetic coupling between the moments induced by two C, Si and O are found to be long-range anti-ferromagnetic and the origin of the coupling can be attributed to the p–p hybridization interaction involving polarized electrons. - Highlights: • F, Cl, B, N, C, Si and O doped blue phosphorene are stable. • Substitutional doping of C, Si and O can produce the magnetism in blue phosphorene. • Magnetic coupling between two C, Si and O is long-range anti-ferromagnetic.

  17. Electron Raman scattering in semiconductor quantum wire in an external magnetic field

    International Nuclear Information System (INIS)

    Betancourt-Riera, Ri; Nieto Jalil, J M; Riera, R; Betancourt-Riera, Re; Rosas, R

    2008-01-01

    The differential cross-section for an electron Raman scattering process in a semiconductor quantum wire in the presence of an external magnetic field perpendicular to the plane of confinement is calculated. We assume a single parabolic conduction band. The emission spectra for different scattering configurations and the selection rules for the processes are studied. Singularities in the spectra are found and interpreted. The electron Raman scattering studied here can be used to provide direct information about the electron band and subband structure of these confinement systems. The magnetic field distribution is considered constant with value B 0 inside the wire and zero outside

  18. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  19. Electronic structure studies of fullerites and fullerides

    International Nuclear Information System (INIS)

    Merkel, M.; Sohmen, E.; Masaki, A.; Romberg, H.; Alexander, M.; Knupfer, M.; Golden, M.S.; Adelmann, P.; Renker, B.; Fink, J.

    1993-01-01

    The electronic structure of fullerites and fullerides has been investigated by high-resolution photoemission and by high-energy electron energy-loss spectroscopy in transmission. Information on the occupied Π and σ bands, on the unoccupied Π * and σ * bands, and on the joint density of states has been obtained. In particular, we report on the changes of the electronic structure of fullerides as a function of dopant concentration. (orig.)

  20. Fast Advection of Magnetic Fields by Hot Electrons

    International Nuclear Information System (INIS)

    Willingale, L.; Thomas, A. G. R.; Krushelnick, K.; Nilson, P. M.; Kaluza, M. C.; Dangor, A. E.; Evans, R. G.; Fernandes, P.; Haines, M. G.; Kamperidis, C.; Kingham, R. J.; Ridgers, C. P.; Sherlock, M.; Wei, M. S.; Najmudin, Z.; Bandyopadhyay, S.; Notley, M.; Minardi, S.; Tatarakis, M.; Rozmus, W.

    2010-01-01

    Experiments where a laser-generated proton beam is used to probe the megagauss strength self-generated magnetic fields from a nanosecond laser interaction with an aluminum target are presented. At intensities of 10 15 W cm -2 and under conditions of significant fast electron production and strong heat fluxes, the electron mean-free-path is long compared with the temperature gradient scale length and hence nonlocal transport is important for the dynamics of the magnetic field in the plasma. The hot electron flux transports self-generated magnetic fields away from the focal region through the Nernst effect [A. Nishiguchi et al., Phys. Rev. Lett. 53, 262 (1984)] at significantly higher velocities than the fluid velocity. Two-dimensional implicit Vlasov-Fokker-Planck modeling shows that the Nernst effect allows advection and self-generation transports magnetic fields at significantly faster than the ion fluid velocity, v N /c s ≅10.

  1. 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.

  2. 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.

  3. Strange magnetism and the anapole structure of the proton

    International Nuclear Information System (INIS)

    Hasty, R.; Beck, D.H.; Danagoulian, A.; Blake, A.; Carr, R.; Covrig, S.; Filipoone, B.W.; Ito, T.M.; Gao, J.; Jones, C.E.; Lee, P.; McKeown, R.D.; Savu, V.; Beise, E.J.; Breuer, H.; Spayde, D.T.; Tieulent, R.; Herda, M.C.; Barkhuff, D.; Dodson, G.; Dow, K.; Farkhondeh, M.; Kowalski, S.; Tsentalovich, E.; Yang, B.; Zwart, T.; Hawthorne-Allen, A.M.; Pitt, M.; Ritter, J.; Korsch, W.; Mueller, B.; Wells, S.P.; Averett, T.; Roche, J.; Kramer, K.

    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.

  4. Electron back scattered diffraction study of SmCo magnets

    International Nuclear Information System (INIS)

    Yonamine, T.; Fukuhara, M.; Machado, R.; Missell, F.P.

    2008-01-01

    The remanence and energy product of permanent magnets is a strong function of their crystallographic texture. Electron back scattered diffraction (EBSD) is a tool for texture analysis providing information about the atomic layers up to 50 nm below the surface of the material. This paper discusses experimental requirements for performing EBSD measurements on rare-earth permanent magnets and presents results on commercial SmCo magnet material. EBSD measurements proved to be very sensitive to misaligned grains and were sensitive to texture in good agreement with information provided by X-ray diffraction scans. Results for nanostructured Sm(CoFeCuZr) z magnets are also discussed

  5. Modified multipole structure for electron cyclotron resonance ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Suominen, P.

    2006-07-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar16+. (orig.)

  6. Modified multipole structure for electron cyclotron resonance ion sources

    International Nuclear Information System (INIS)

    Suominen, P.

    2006-01-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar 16+ . (orig.)

  7. 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...

  8. Generation of static magnetic fields by a test charge in a plasma with anisotropic electron temperature

    Energy Technology Data Exchange (ETDEWEB)

    Aliev, Yu.M.; Bychenkov, V.Yu.; Frolov, A.A. (AN SSSR, Moscow. Fizicheskij Inst.)

    Structure of electomagnetic field generated with a charge in a plasma with anisotropic electron temperature has been studied. Unlike a hydrodynamical approach to study on the magnetic field qeneration with a test charge a kinetic theory describing spatial distribution of both magnetic and electrostatic components of charge field was constructed. Such theory results permit to investigate the charge field structure both at distances larger than length of free electron path and not exceeding it. The developed theory can serve as the basis for development of new methods for anisotropic plasma diagnostics.

  9. Intense synchrotron radiation from a magnetically compressed relativistic electron layer

    International Nuclear Information System (INIS)

    Shearer, J.W.; Nowak, D.A.; Garelis, E.; Condit, W.C.

    1975-10-01

    Using a simple model of a relativistic electron layer rotating in an axial magnetic field, energy gain by an increasing magnetic field and energy loss by synchrotron radiation were considered. For a typical example, initial conditions were approximately 8 MeV electron in approximately 14 kG magnetic field, at a layer radius of approximately 20 mm, and final conditions were approximately 4 MG magnetic field approximately 100 MeV electron layer energy at a layer radius of approximately 1.0 mm. In the final state, the intense 1-10 keV synchrotron radiation imposes an electron energy loss time constant of approximately 100 nanoseconds. In order to achieve these conditions in practice, the magnetic field must be compressed by an imploding conducting liner; preferably two flying rings in order to allow the synchrotron radiation to escape through the midplane. The synchrotron radiation loss rate imposes a lower limit to the liner implosion velocity required to achieve a given final electron energy (approximately 1 cm/μsec in the above example). In addition, if the electron ring can be made sufficiently strong (field reversed), the synchrotron radiation would be a unique source of high intensity soft x-radiation

  10. 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.

  11. Probing defect and magnetic structures on the nanoscale

    OpenAIRE

    Kallis, Alexis

    2010-01-01

    This thesis reports on experimental research on structural defects and magnetic species on the nanoscale. The latter project involved considerable development work on the production of a spin-polarised mono-energetic positron beam. The construction of the system is described through various trial steps with emphasis on the methods of maximum practical polarization of the positron beam and of electrons in the sample with the smallest possible loss of beam intensity. A new sodium-22 source caps...

  12. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Wolynec, E.

    1985-01-01

    A review of the historical development and the theory necessary to the interpretation of the experimental results is made. Some measurement techniques, experimental results and the technique of analysis of these data are presented. Future perspectives, due to the appearence of continous electron current accelerators, in this field of study are discussed. (L.C.) [pt

  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 be