Half-metallicity in 2D organometallic honeycomb frameworks

Science.gov (United States)

Sun, Hao; Li, Bin; Zhao, Jin

2016-10-01

Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

Half-metallicity in 2D organometallic honeycomb frameworks

International Nuclear Information System (INIS)

Sun, Hao; Li, Bin; Zhao, Jin

2016-01-01

Half-metallic materials with a high Curie temperature (T C ) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d – p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology. (paper)

The interface of the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2

KAUST Repository

Nazir, S.; Schwingenschlö gl, Udo

2010-01-01

semiconductor shows a metallic character. The CoS2 stays close to half-metallicity at the interface, while the FeS2 becomes metallic. The magnetic moment of the Co atoms at the interface slightly decreases as compared to the bulk value and a small moment

Half-metallic magnetism in Ti3Co5-xFexB2

Directory of Open Access Journals (Sweden)

Rohit Pathak

2017-05-01

Full Text Available Bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution.

Giant anomalous Hall angle in a half-metallic magnetic Weyl semimetal

OpenAIRE

Liu, Enke; Sun, Yan; Müchler, Lukas; Sun, Aili; Jiao, Lin; Kroder, Johannes; Süß, Vicky; Borrmann, Horst; Wang, Wenhong; Schnelle, Walter; Wirth, Steffen; Goennenwein, Sebastian T. B.; Felser, Claudia

2017-01-01

Magnetic Weyl semimetals (WSMs) with time reversal symmetry breaking exhibit Weyl nodes that act as monopoles of Berry curvature and are thus expected to generate a large intrinsic anomalous Hall effect (AHE). However, in most magnetic WSMs, the Weyl nodes are located far from the Fermi energy, making it difficult to observe the Weyl-node dominated intrinsic AHE in experiments. Here we report a novel half-metallic magnetic WSM in the Kagome-lattice Shandite compound Co3Sn2S2. The Weyl nodes, ...

Effects of Ga substitution on the structural and magnetic properties of half metallic Fe{sub 2}MnSi Heusler compound

Energy Technology Data Exchange (ETDEWEB)

Pedro, S. S., E-mail: sandrapedro@uerj.br; Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Rocco, D. L.; Reis, M. S. [Instituto de Física, Universidade Federal Fluminense, Niterói-RJ (Brazil); Caldeira, L. [IF Sudeste MG, Campus Juiz de Fora - Núcleo de Física, Juiz de Fora-MG (Brazil); Coelho, A. A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas - Unicamp, Campinas-SP (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Sincrotron, CNPEM, Campinas-SP (Brazil)

2015-01-07

The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe{sub 2}MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system, but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.

The interface of the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2

KAUST Repository

Nazir, S.

2010-11-05

The electronic and magnetic properties of the cubic pyriteCoS2/FeS2interface are studied using the all-electron full-potential linearized augmented plane wave method. We find that this contact between a ferromagneticmetal and a nonmagnetic semiconductor shows a metallic character. The CoS2 stays close to half-metallicity at the interface, while the FeS2 becomes metallic. The magnetic moment of the Co atoms at the interface slightly decreases as compared to the bulk value and a small moment is induced on the Fe atoms. Furthermore, at the interfaceferromagnetic ordering is found to be energetically favorable as compared to antiferromagnetic ordering.

Voltage Control of Rare-Earth Magnetic Moments at the Magnetic-Insulator-Metal Interface

Science.gov (United States)

Leon, Alejandro O.; Cahaya, Adam B.; Bauer, Gerrit E. W.

2018-01-01

The large spin-orbit interaction in the lanthanides implies a strong coupling between their internal charge and spin degrees of freedom. We formulate the coupling between the voltage and the local magnetic moments of rare-earth atoms with a partially filled 4 f shell at the interface between an insulator and a metal. The rare-earth-mediated torques allow the power-efficient control of spintronic devices by electric-field-induced ferromagnetic resonance and magnetization switching.

Effect of interfacial defects on the electronic and magnetic properties of epitaxial CrAs/InAs and CrAs/CdSe half-metallic multilayers

International Nuclear Information System (INIS)

Galanakis, I.; Lekkas, I.

2010-01-01

We present an extended study of single impurity atoms at the interface between the half-metallic ferromagnetic zinc-blende CrAs compound and the zinc-blende binary InAs and CdSe semiconductors in the form of very thin multilayers. Contrary to the case of impurities in the perfect bulk CrAs studied in Galanakis and Pouliasis [J. Magn. Magn. Mater. 321 (2009) 1084] defects at the interfaces do not alter in general the half-metallic character of the perfect systems. The only exception are Void impurities at Cr or In(Cd) sites which lead, due to the lower-dimensionality of the interfaces with respect to the bulk CrAs, to a shift of the p bands of the nearest neighboring As(Se) atom to higher energies and thus to the loss of the half-metallicity. But Void impurities are Schottky-type and should exhibit high formation energies and thus we expect the interfaces in the case of thin multilayers to exhibit a robust half-metallic character.

Development of half metallicity within mixed magnetic phase of Cu1‑x Co x MnSb alloy

Science.gov (United States)

Bandyopadhyay, Abhisek; Neogi, Swarup Kumar; Paul, Atanu; Meneghini, Carlo; Bandyopadhyay, Sudipta; Dasgupta, Indra; Ray, Sugata

2018-05-01

Cubic half-Heusler Cu1‑x Co x MnSb () compounds have been investigated both experimentally and theoretically for their magnetic, transport and electronic properties in search of possible half metallic antiferromagnetism. The systems (Cu,Co)MnSb are of particular interest as the end member alloys CuMnSb and CoMnSb are semi metallic (SM) antiferromagnetic (AFM) and half metallic (HM) ferromagnetic (FM), respectively. Clearly, Co-doping at the Cu-site of CuMnSb introduces changes in the carrier concentration at the Fermi level that may lead to half metallic ground state but there remains a persistent controversy whether the AFM to FM transition occurs simultaneously. Our experimental results reveal that the AFM to FM magnetic transition occurs through a percolation mechanism where Co-substitution gradually suppresses the AFM phase and forces FM polarization around every dopant cobalt. As a result a mixed magnetic phase is realized within this composition range while a nearly HM band structure is developed already at the 10% Co-doping. Absence of T 2 dependence in the resistivity variation at low T-region serves as an indirect proof of opening up an energy gap at the Fermi surface in one of the spin channels. This is further corroborated by the ab initio electronic structure calculations that suggests that a nearly ferromagnetic half-metallic ground state is stabilized by Sb-p holes produced upon Co doping.

100% spin accumulation in non-half-metallic ferromagnet-semiconductor junctions

International Nuclear Information System (INIS)

Petukhov, A G; Niggemann, J; Smelyanskiy, V N; Osipov, V V

2007-01-01

We show that the spin polarization of electron density in non-magnetic degenerate semiconductors can achieve 100%. The effect of 100% spin accumulation does not require a half-metallic ferromagnetic contact and can be realized in ferromagnet-semiconductor FM-n + -n junctions even at moderate spin selectivity of the FM-n + contact when the electrons with spin 'up' are extracted from n semiconductor through the heavily doped n + layer into the ferromagnet and the electrons with spin 'down' are accumulated near the n + -n interface. We derived a general equation relating spin polarization of the current to that of the electron density in non-magnetic semiconductors. We found that the effect of complete spin polarization is achieved near the n + -n interface when the concentration of the spin 'up' electrons tends to zero in this region while the diffusion current of these electrons remains finite

Robust half-metallicity of hexagonal SrNiO_3

International Nuclear Information System (INIS)

Chen, Gao-Yuan; Ma, Chun-Lan; Chen, Da; Zhu, Yan

2016-01-01

In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO_3 (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO_3) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO_3 is a ferromagnetic half-metal. The charge density map shows a high degree of ionic bonding between Sr and other atoms. Meanwhile, a covalent-bonding Ni–O–Ni–O–Ni chain is observed. The spin density contour of SrNiO_3 further indicates that the magnetic interaction between Ni atoms mediated by O is semicovalent exchange. The density of states are examined to explore the unusual indirect magnetic-exchange mechanism. Corresponding to the total energies results, a robust half-metallic character is observed, suggesting a promising giant magneto-optical Kerr property of the material. The partial density of states are further examined to explore the origin of ferromagnetic half-metallicity. The O atoms are observed to have larger contribution at fermi level than Ni atoms to the spin-polarized states, demonstrating that O atoms play a critical role in ferromagnetic half-metallicity of SrNiO_3. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is. - Graphical abstract: (a) The total energy as a function of the lattice constant a for hexagonal SrNiO3 with various magnetic phases. (b) The total electronic density of states for hexagonal SrNiO_3 with FM configuration from GGA+U calculations. (c) Total electron-density distribution in the (110) plane. The colors gradually change from cyan (through pink) to yellow corresponding to charge density value from 0 to 4.0. (d) The magnetization density map in the (110) plane. The colors range from blue (through green) to red corresponding to magnetization density value from −0.15 to 0.45. Black and white contours stand for positive and negative values, respectively. - Highlights: • Hexagonal Sr

Recent Developments in Half-Metallic Magnetism

NARCIS (Netherlands)

Groot, R.A. de; Buschow, K.H.J.

1986-01-01

The compound PtMnSb is a half-metallic ferromagnet and its unusual band structure is intimately connected with the high Magneto Optical Kerr Effect (MOKE). In this paper it will be discussed how various types of substitutions can modify this band structure and lead to possible enhancement of the

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

Noncollinear magnetism in surfaces and interfaces of transition metals

Energy Technology Data Exchange (ETDEWEB)

Tan, Huahai

2009-09-15

Noncollinear (NC) magnetism is common in nature, especially when there exist geometrical frustration and chemical imparity in the system. In this work we studied the NC magnetism and the response to external magnetic fields in surfaces and interfaces of transition metals by using an semi-empirical tight-binding (TB) method that parameterized to the ab initio TB-LMTO calculations. We implemented this method to study two systems. The first one is the system of 6 Mn monolayers on Fe(001) substrate. Due to the complex structure and magnetic properties of Mn, we found 23 collinear magnetic configurations but only one NC configuration. The collinear ground state has a layered antiferromagnetic (AFM) coupling which agrees with previous experiments and calculations. In the NC configuration the local AFM coupling in the Mn layers is preserved, but the surface is 90 degree coupled to the substrate. Similar to the experiment in CdCr{sub 2}O{sub 4}, we obtained a collinear plateau in the NC evolution of the average magnetic moment in Mn slab under external magnetic fields. Another is the system of a Cr monolayer on a stepped Fe(001) substrate. As expected, the local AFM coupling in the interface of Cr and Fe are preserved. However, the edge Cr atoms is about 90 coupled to their nearest Fe neighbors. We also simulated the procedure of adding more Cr coverages gradually to a Cr bilayer coverage. As coverages increase, the magnetic moments in the Cr interface reduce, and the collinear plateau becomes wider as coverages increase. However, the saturation fields in both the two systems are extremely high, around 10 kT.We expect that when the effect of temperature is taken into account, and in some proper systems, the saturation fields could be largely reduced to the scale that can be implemented in experiment, and our study may shed light on information storage devices with ultrahigh storage density. (orig.)

Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method

International Nuclear Information System (INIS)

Tsirogiannis, Christos; Galanakis, Iosif

2015-01-01

Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the electronic and magnetic properties of 20 half-metallic magnets performing self-consistent GGA+U calculations using both the atomic-limit (AL) and around-mean-field (AMF) functionals for the double counting term, used to subtract the correlation part from the DFT total energy, and compare these results to the usual generalized-gradient-approximation (GGA) calculations. Overall the use of AMF produces results similar to the GGA calculations. On the other hand the effect of AL is diversified depending on the studied material. In general the AL functional produces a stronger tendency towards magnetism leading in some cases to unphysical electronic and magnetic properties. Thus the choice of the adequate double-counting functional is crucial for the results obtained using the GGA+U method. - Highlights: • Ab initio study of half-metallic magnets. • Role of electronic correlations. • Double-counting term. • Atomic-limit vs around-mean-field functionals

Simulation of Magnetic Phenomena at Realistic Interfaces

KAUST Repository

Grytsyuk, Sergiy

2016-02-04

In modern technology exciting developments are related to the ability to understand and control interfaces. Particularly, magnetic interfaces revealing spindependent electron transport are of great interest for modern spintronic devices, such as random access memories and logic devices. From the technological point of view, spintronic devices based on magnetic interfaces enable manipulation of the magnetism via an electric field. Such ability is a result of the different quantum effects arising from the magnetic interfaces (for example, spin transfer torque or spin-orbit torque) and it can reduce the energy consumption as compared to the traditional semiconductor electronic devices. Despite many appealing characteristics of these materials, fundamental understanding of their microscopic properties and related phenomena needs to be established by thorough investigation. In this work we implement first principles calculations in order to study the structural, electric, and magnetic properties as well as related phenomena of two types of interfaces with large potential in spintronic applications: 1) interfaces between antiferromagnetic 3d-metal-oxides and ferromagnetic 3d-metals and 2) interfaces between non-magnetic 5d(4d)- and ferromagnetic 3d-metals. A major difficulty in studying such interfaces theoretically is the typically large lattice mismatch. By employing supercells with Moir e patterns, we eliminate the artificial strain that leads to doubtful results and are able to describe the dependence of the atomic density at the interfaces on the component materials and their thicknesses. After establishing understanding about the interface structures, we investigate the electronic and magnetic properties. A Moir e supercell with transition layer is found to reproduce the main experimental findings and thus turns out to be the appropriate model for simulating magnetic misfit interfaces. In addition, we systematically study the magnetic anisotropy and Rashba band

Magnetic and electronic properties of half-metallic ferromagnetic Mn-stabilised zirconia

Energy Technology Data Exchange (ETDEWEB)

Maznichenko, Igor; Daene, Markus; Hergert, Wolfram; Mertig, Ingrid [Martin-Luther-Univ. Halle-Wittenberg, Inst. Phys., 06099 Halle (Germany); Ernst, Arthur; Ostanin, Sergey; Sandratskii, Leonid; Bruno, Patrick [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Bergqvist, Lars [Dept. Phys., Uppsala Univ., Box 530, 751 21 Uppsala (Sweden); Hughes, Ian; Staunton, Julie [Dept. Phys., Univ. Warwick, Coventry CV4 7AL (United Kingdom); Kudrnovsky, Josef [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Inst. Phys., Acad. Sci. of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic)

2007-07-01

The investigations of the manganese stabilised cubic zirconia (Mn-SZ) show that this dilute magnetic semiconductors possess unique magnetic properties. Based on ab-initio electronic structure calculations which include the effects of thermally excited magnetic fluctuations, the autors predict Mn-SZ to be ferromagnetic for a wide range of Mn concentration up to high T{sub C}. It was found that this material, which is well known both as a diamond imitation and as a catalyst, is halfmetallic with majority and minority spin states of the Mn impurities lying in the wide band gap of zirconia. The high T{sub C} ferromagnetism is robust against oxygen vacancies and against the distribution of Mn impurities on the Zr fcc sublattice. This work responds to the question concerning the key electronic and structure factors behind an optimal doping. The autors propose this stable half-metallic ferromagnet to be a promising candidate for future spintronics applications.

Magnetic metallic multilayers

International Nuclear Information System (INIS)

Hood, R.Q.

1994-04-01

Utilizing self-consistent Hartree-Fock calculations, several aspects of multilayers and interfaces are explored: enhancement and reduction of the local magnetic moments, magnetic coupling at the interfaces, magnetic arrangements within each film and among non-neighboring films, global symmetry of the systems, frustration, orientation of the various moments with respect to an outside applied field, and magnetic-field induced transitions. Magnetoresistance of ferromagnetic-normal-metal multilayers is found by solving the Boltzmann equation. Results explain the giant negative magnetoresistance encountered in these systems when an initial antiparallel arrangement is changed into a parallel configuration by an external magnetic field. The calculation depends on (1) geometric parameters (thicknesses of layers), (2) intrinsic metal parameters (number of conduction electrons, magnetization, and effective masses in layers), (3) bulk sample properties (conductivity relaxation times), (4) interface scattering properties (diffuse scattering versus potential scattering at the interfaces, and (5) outer surface scattering properties (specular versus diffuse surface scattering). It is found that a large negative magnetoresistance requires considerable asymmetry in interface scattering for the two spin orientations. Features of the interfaces that may produce an asymmetrical spin-dependent scattering are studied: varying interfacial geometric random roughness with no lateral coherence, correlated (quasi-periodic) roughness, and varying chemical composition of the interfaces. The interplay between these aspects of the interfaces may enhance or suppress the magnetoresistance, depending on whether it increases or decreases the asymmetry in the spin-dependent scattering of the conduction electrons

The zero-moment half metal: How could it change spin electronics?

International Nuclear Information System (INIS)

Betto, Davide; Rode, Karsten; Thiyagarajah, Naganivetha; Lau, Yong-Chang; Borisov, Kiril; Atcheson, Gwenael; Stamenov, Plamen; Coey, J. M. D.; Žic, Mario; Archer, Thomas

2016-01-01

The Heusler compound Mn_2Ru_xGa (MRG) may well be the first compensated half metal. Here, the structural, magnetic and transport properties of thin films of MRG are discussed. There is evidence of half-metallicity up to x = 0.7, and compensation of the two Mn sublattice moments is observed at specific compositions and temperatures, leading to a zero-moment half metal. There are potential benefits for using such films with perpendicular anisotropy for spin-torque magnetic tunnel junctions and oscillators, such as low critical current, high tunnel magnetoresistance ratio, insensitivity to external fields and resonance frequency in the THz range.

Vacancy induced half-metallicity in half-Heusler semiconductors

KAUST Repository

Zhu, Zhiyong

2011-09-28

First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.

Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

DEFF Research Database (Denmark)

Strange, Mikkel; Thygesen, Kristian Sommer; Sethna, James P

2008-01-01

. The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G(0) (G(0) = 2e(2)/h) which coincide with the averaged experimental conductance in the long chain limit. The unusual conductance properties are explained in terms of a resonating-chain model, which takes...... the reflection probability and phase shift of a single bulk-chain interface as the only input. The model also explains the conductance oscillations for other metallic chains.......Using spin density functional theory, we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin-polarized charge carriers...

New spintronic superlattices composed of half-metallic compounds with zinc-blende structure

International Nuclear Information System (INIS)

Fong, C Y; Qian, M C

2004-01-01

The successful growth of zinc-blende half-metallic compounds, namely CrAs and CrSb, in thin film forms offers a new direction to search for novel spintronic materials. By using a well documented first-principles algorithm, the VASP code, we predict the electronic and magnetic properties of superlattices made of these exciting half-metallic materials. Not only are the superlattices constructed with two of the half-metallic compounds (CrAs/MnAs) but also they are modelled to combine with both a III-V (GaAs-MnAs/CrAs/GaAs) and a IV-IV (MnC/SiC) semiconductor. We investigate variable thicknesses for the combinations. For every case, we find the equilibrium lattice constant as well as the lattice constant at which the superlattice exhibits the half-metallic properties. For CrAs/MnAs, the half-metallic properties are presented and the magnetic moments are shown to be the sum of the moments for MnAs and CrAs. The half-metallic properties of GaAs-MnAs/CrAs/GaAs are found to be crucially dependent on the completion of the d-p hybridization. The magnetic properties of MnC/SiC are discussed with respect to the properties of MnC

Metallic Interface Emerging at Magnetic Domain Wall of Antiferromagnetic Insulator: Fate of Extinct Weyl Electrons

Directory of Open Access Journals (Sweden)

Youhei Yamaji

2014-05-01

Full Text Available Topological insulators, in contrast to ordinary semiconductors, accompany protected metallic surfaces described by Dirac-type fermions. Here, we theoretically show that another emergent two-dimensional metal embedded in the bulk insulator is realized at a magnetic domain wall. The domain wall has long been studied as an ingredient of both old-fashioned and leading-edge spintronics. The domain wall here, as an interface of seemingly trivial antiferromagnetic insulators, emergently realizes a functional interface preserved by zero modes with robust two-dimensional Fermi surfaces, where pyrochlore iridium oxides proposed to host the condensed-matter realization of Weyl fermions offer such examples at low temperatures. The existence of in-gap states that are pinned at domain walls, theoretically resembling spin or charge solitons in polyacetylene, and protected as the edges of hidden one-dimensional weak Chern insulators characterized by a zero-dimensional class-A topological invariant, solves experimental puzzles observed in R_{2}Ir_{2}O_{7} with rare-earth elements R. The domain wall realizes a novel quantum confinement of electrons and embosses a net uniform magnetization that enables magnetic control of electronic interface transports beyond the semiconductor paradigm.

Disorder dependence of the magnetic moment of the half-metallic ferromagnet NiMnSb from first principles

International Nuclear Information System (INIS)

Orgassa, D.; Fujiwara, H.; Schulthess, T. C.; Butler, W. H.

2000-01-01

Using half-metallic ferromagnets in spin-dependent devices, like spin valves and ferromagnetic tunnel junctions, is expected to increase the device performance. However, using the half-metallic ferromagnet NiMnSb in such devices led to much less than ideal results. One of the possible sources for this behavior is atomic disorder. First-principles calculations of the influence of atomic disorder on the electronic structure of NiMnSb underline the sensitivity of half-metallic properties in NiMnSb to atomic disorder. In this article, we report on the disorder dependence of the total magnetic moment calculated by applying the layer Korringa-Kohn-Rostoker method in conjunction with the coherent potential approximation. We consider the following types of disorder: (1) intermixing of Ni and Mn, (2) partial occupancy of a normally vacant lattice site by Ni and Mn, and (3) partial occupancy of this site by Mn and Sb. In all cases the composition is kept stoichiometric. All three types of disorder decrease the moment monotonically with increasing disorder levels. For the experimentally seen disorder of 5% Mn and 5% Sb on the normally vacant lattice site, the total moment is decreased by 4.1%. The results suggest that precise measurement of the saturation magnetization of NiMnSb thin films can give information on the disorder. (c) 2000 American Institute of Physics

Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor.

Science.gov (United States)

Zhang, Xiuyun; Sun, Yi; Ma, Liang; Zhao, Xinli; Yao, Xiaojing

2018-07-27

Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted to fine tuning its electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile electronic and magnetic properties of bilayer borophene (BLB) intercalated by 3d transition metal (TM) atoms, TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes of AA-stacking (α 1 -, β-, β 12 - and χ 3 -) BLBs with different intercalation concentrations of TM atoms are considered. Our results show that the TM atoms are strongly bonded to the borophene layers with fairly large binding energies, around 6.31 ∼ 15.44 eV per TM atom. The BLBs with Cr and Mn intercalation have robust ferromagnetism, while for the systems decorated with Fe atoms, fruitful magnetic properties, such as nonmagnetic, ferromagnetic or antiferromagnetic, are identified. In particular, the α 1 - and β-BLBs intercalated by Mn or Fe atom can be transformed into a semiconductor, half metal or graphene-like semimetal. Moreover, some heavily doped TM@BLBs expose high Curie temperatures above room temperature. The attractive properties of TM@BLBs entail an efficient way to modulate the electronic and magnetic properties of borophene sheets for advanced applications.

Interface magnetism of 3d transition metals

DEFF Research Database (Denmark)

Niklasson, A. M. N.; Johansson, B.; Skriver, Hans Lomholt

1999-01-01

The layered resolved magnetic spin moments of the magnetic 3d bilayer interfaces Fe/V bcc, Fe/Co bcc, Fe/Cu bcc, Co/V bcc, Co/Ni fee, Co/Cu fee, Ni/V fee, Ni/Cr fcc, Ni/Cu fee and the magnetic surfaces Fe bcc, Co bcc, Co fee, and Ni fee are calculated for the (001), (011), and (111) orientations...

Spin-Orbitronics at Transition Metal Interfaces

KAUST Repository

Manchon, Aurelien

2017-11-09

The presence of large spin–orbit interaction at transition metal interfaces enables the emergence of a variety of fascinating phenomena that have been at the forefront of spintronics research in the past 10 years. The objective of the present chapter is to offer a review of these various effects from a theoretical perspective, with a particular focus on spin transport, chiral magnetism, and their interplay. After a brief description of the orbital hybridization scheme at transition metal interfaces, we address the impact of spin–orbit coupling on the interfacial magnetic configuration, through the celebrated Dzyaloshinskii–Moriya interaction. We then discuss the physics of spin transport and subsequent torques occurring at these interfaces. We particularly address the spin Hall, spin swapping, and inverse spin-galvanic effects. Finally, the interplay between flowing charges and chiral magnetic textures and their induced dynamics are presented. We conclude this chapter by proposing some perspectives on promising research directions.

Spin-Orbitronics at Transition Metal Interfaces

KAUST Repository

Manchon, Aurelien; Belabbes, Abderrezak

2017-01-01

The presence of large spin–orbit interaction at transition metal interfaces enables the emergence of a variety of fascinating phenomena that have been at the forefront of spintronics research in the past 10 years. The objective of the present chapter is to offer a review of these various effects from a theoretical perspective, with a particular focus on spin transport, chiral magnetism, and their interplay. After a brief description of the orbital hybridization scheme at transition metal interfaces, we address the impact of spin–orbit coupling on the interfacial magnetic configuration, through the celebrated Dzyaloshinskii–Moriya interaction. We then discuss the physics of spin transport and subsequent torques occurring at these interfaces. We particularly address the spin Hall, spin swapping, and inverse spin-galvanic effects. Finally, the interplay between flowing charges and chiral magnetic textures and their induced dynamics are presented. We conclude this chapter by proposing some perspectives on promising research directions.

Half-metal phases in a quantum wire with modulated spin-orbit interaction

Science.gov (United States)

Cabra, D. C.; Rossini, G. L.; Ferraz, A.; Japaridze, G. I.; Johannesson, H.

2017-11-01

We propose a spin filter device based on the interplay of a modulated spin-orbit interaction and a uniform external magnetic field acting on a quantum wire. Half-metal phases, where electrons with only a selected spin polarization exhibit ballistic conductance, can be tuned by varying the magnetic field. These half-metal phases are proven to be robust against electron-electron repulsive interactions. Our results arise from a combination of explicit band diagonalization, bosonization techniques, and extensive density matrix renormalization group computations.

Graphene-like monolayer InSe–X: several promising half-metallic nanosheets in spintronics

Science.gov (United States)

Liu, Jun; Kang, Wei; Zhou, Ting-Yan; Ma, Chong-Geng

2018-04-01

Several half-metallic graphene-like nanosheets, namely halogen atom adsorbed InSe–X (X  =  F, Cl, Br and I) nanosheets, are predicted by first-principles calculations. Then, their structural, electric and magnetic properties are studied in detail. The calculated negative adsorption energies of these InSe–X nanosheets ensure that they attain stable adsorption structures, which suggests that they may be prepared experimentally. The pristine InSe monolayer is a typical semi-conductor, whereas it is interesting that the X ion (X  =  F, Cl, Br and I) adsorbed InSe–X nanosheets are electronically conductive. They can be promising and good candidates for applications of half-metallic 2D materials. The calculated magnetic moments of these nanosheets are close to 1.0 µ B. In the InSe–F nanosheet, there are sp2 hybridized orbitals due to the crystal field effect, and its electroconductibility, half-metallicity and magnetic moments originate from the In and Se ions, not the F ion. However, in InSe–X (X  =  Cl, Br and I) nanosheets, there are sp3 hybridized orbitals, and their electroconductibility, half-metallicity and magnetic moments originate mainly from X ions, together partially with the In and Se ions.

Half metallicity in bare BC{sub 2}N nanoribbons with zigzag edges

Energy Technology Data Exchange (ETDEWEB)

Li, Hong, E-mail: lihong@ncut.edu.cn [College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144 (China); Xiao, Xiang; Tie, Jun [College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144 (China); Lu, Jing [State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871 (China)

2017-06-09

We study the electronic and magnetic properties of bare zigzag BC{sub 2}N nanoribbons (ZBC{sub 2}NNRs) by using first principles calculations. The ZBC{sub 2}NNRs which we studied are assigned to four edge types, and we carefully examine the size effect and edge magnetic coupling orders. We find that the N edge and the C edge adjacent to N atoms have a ferromagnetic coupling, while the B edge and the C edge adjacent to B atoms have an anti-ferromagnetic coupling. These novel properties arise from the unsaturated edge with specific edge determined magnetic moment distribution. All the investigated ribbons exhibit magnetic ground states with room-temperature accessible half-metallic character, irrespective of the ribbon width. Our results suggest that ZBC{sub 2}NNRs can have potential applications in spintronics. - Highlights: • DFT study on bare zigzag BC{sub 2}N nanoribbons (ZBC{sub 2}NNRs). • All the studied bare ZBC{sub 2}NNRs are half-metals at room temperature. • The half-metal characters come from specific spin couplings on the edge atoms. • We predict bare ZBC{sub 2}NNRs as practical candidate for spintronics.

Emergent magnetism at transition-metal–nanocarbon interfaces

Science.gov (United States)

Al Ma’Mari, Fatma; Rogers, Matthew; Alghamdi, Shoug; Moorsom, Timothy; Lee, Stephen; Prokscha, Thomas; Luetkens, Hubertus; Valvidares, Manuel; Flokstra, Machiel; Stewart, Rhea; Ali, Mannan; Burnell, Gavin; Hickey, B. J.

2017-01-01

Charge transfer at metallo–molecular interfaces may be used to design multifunctional hybrids with an emergent magnetization that may offer an eco-friendly and tunable alternative to conventional magnets and devices. Here, we investigate the origin of the magnetism arising at these interfaces by using different techniques to probe 3d and 5d metal films such as Sc, Mn, Cu, and Pt in contact with fullerenes and rf-sputtered carbon layers. These systems exhibit small anisotropy and coercivity together with a high Curie point. Low-energy muon spin spectroscopy in Cu and Sc–C60 multilayers show a quick spin depolarization and oscillations attributed to nonuniform local magnetic fields close to the metallo–carbon interface. The hybridization state of the carbon layers plays a crucial role, and we observe an increased magnetization as sp3 orbitals are annealed into sp2−π graphitic states in sputtered carbon/copper multilayers. X-ray magnetic circular dichroism (XMCD) measurements at the carbon K edge of C60 layers in contact with Sc films show spin polarization in the lowest unoccupied molecular orbital (LUMO) and higher π*-molecular levels, whereas the dichroism in the σ*-resonances is small or nonexistent. These results support the idea of an interaction mediated via charge transfer from the metal and dz–π hybridization. Thin-film carbon-based magnets may allow for the manipulation of spin ordering at metallic surfaces using electrooptical signals, with potential applications in computing, sensors, and other multifunctional magnetic devices. PMID:28507160

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

Science.gov (United States)

Laref, Amel; AlMudlej, Abeer; Laref, Slimane; Yang, Jun Tao; Xiong, Yong-Chen; Luo, Shi Jun

2017-07-07

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga 1- x Mn x P ( x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level ( E F ) in the spin-down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga 1- x Mn x P alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

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.

Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation

Science.gov (United States)

Wang, Jia-Xing; Chen, Z. B.; Gao, Y. C.

2018-05-01

In this manuscript, we have studied the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound, ZrRhTiIn using first-principles calculations. The generalized gradient approximation (GGA) calculation results imply that at its equilibrium lattice constant of 6.70 Å, ZrRhTiIn is a half-metallic material (HMM) with a considerable band gap (Ebg) of 0.530 eV and a spin-filter/half-metallic band-gap (EHM) of 0.080 eV in the minority-spin channel. For ZrRhTiIn, the formation energy of -2.738 eV and the cohesive energy of 21.38 eV indicate that it is a thermodynamically stable material according to theory. The minority-spin EHM arises from the hybridization among Zr-4d, Ti-3d and Rh-4d electrons. The calculated total magnetic moment of ZrRhTiIn is 2 μB, meeting the well-known Slater-Pauling rule Mt = Zt -18. Furthermore, uniform strain and tetragonal strain were applied in this work to examine the magneto-electronic and half-metallic behaviors of the ZrRhTiIn system. Finally, we show that ZrRhTiIn is mechanically stable, ductile and anisotropic.

Investigations of the polymer/magnetic interface of organic spin-valves

Energy Technology Data Exchange (ETDEWEB)

Morley, N.A., E-mail: n.a.morley@sheffield.ac.uk [Department of Materials Science and Engineering, University of Sheffield, Mappin Street, Sheffield S1 3JD (United Kingdom); Dost, R.; Lingam, A.S.V. [Department of Materials Science and Engineering, University of Sheffield, Mappin Street, Sheffield S1 3JD (United Kingdom); Barlow, A.J. [National EPSRC XPS Users’ Service, School of Mechanical and Systems Engineering, Newcastle University, Newcastle upon Tyne NE1 7RU (United Kingdom)

2015-12-30

Graphical abstract: - Highlights: • Metal carbide and sulphide species are detected at a polymer–magnetic interface. • Top magnetic electrodes on P3HT have uniaxial anisotropy. • Top magnetic electrodes on PBTTT are isotropic. - Abstract: This work investigates the top interface of an organic spin-valve, to determine the interactions between the polymer and top magnetic electrode. The polymers studied are regio-regular poly(3-hexylthiophene) (RR-P3HT) and poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2-b]thiophene (PBTTT) and the magnetic top electrodes are NiFe and Fe. X-ray photoelectron spectroscopy (XPS) is used to determine the bonding at the interface, along with the extent of how oxidised the magnetic layers are, while atomic force microscopy (AFM) is used to determine the surface roughness. A magneto-optic Kerr effect (MOKE) magnetometer is used to study the magnetic properties of the top electrode. It is shown that at the organic–magnetic interface the magnetic atoms interact with the polymer, as metallic–sulphide and metallic-carbide species are present at the interface. It is also shown that the structure of the polymer influences the anisotropy of the magnetic electrode, such that the magnetic electrodes grown on RR-P3HT have uniaxial anisotropy, while those grown on PBTTT are isotropic.

Enhancement in the interfacial perpendicular magnetic anisotropy and the voltage-controlled magnetic anisotropy by heavy metal doping at the Fe/MgO interface

Directory of Open Access Journals (Sweden)

Takayuki Nozaki

2018-02-01

Full Text Available We investigated the influence of heavy metal doping at the Fe/MgO interface on the interfacial perpendicular magnetic anisotropy (PMA and the voltage-controlled magnetic anisotropy (VCMA in magnetic tunnel junctions prepared by sputtering-based deposition. The interfacial PMA was increased by tungsten doping and a maximum intrinsic interfacial PMA energy, Ki,0 of 2.0 mJ/m2 was obtained. Ir doping led to a large increase in the VCMA coefficient by a factor of 4.7 compared with that for the standard Fe/MgO interface. The developed technique provides an effective approach to enhancing the interfacial PMA and VCMA properties in the development of voltage-controlled spintronic devices.

Half-metallic ferromagnetism in Cu-doped zinc-blende ZnO from first principles study

International Nuclear Information System (INIS)

Li, X.F.; Zhang, J.; Xu, B.; Yao, K.L.

2012-01-01

Electronic structures and magnetism of Cu-doped zinc-blende ZnO have been investigated by the first-principle method based on density functional theory (DFT). The results show that Cu can induce stable ferromagnetic ground state. The magnetic moment of supercell including single Cu atom is 1.0 μ B . Electronic structure shows that Cu-doped zinc-blende ZnO is a p-type half-metallic ferromagnet. The half-metal property is mainly attribute to the crystal field splitting of Cu 3d orbital, and the ferromagnetism is dominated by the hole-mediated double exchange mechanism. Therefore, Cu-doped zinc-blende ZnO should be useful in semiconductor spintronics and other applications. - Highlights: → Magnetism of Cu-doped zinc-blende ZnO. → Cu-doped zinc-blende ZnO shows interesting half-metal character. → Total energies calculations reveal that Cu can induce ferromagnetic ground state. → Ferromagnetism dominated by the hole-mediated double exchange mechanism.

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75 Alloys

Directory of Open Access Journals (Sweden)

Amel Laref

2017-07-01

Full Text Available Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75 ternary alloys. In order to perceive viable half-metallic (HM states and unprecedented diluted magnetic semiconductors (DMSs such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA. In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level (EF in the spin–down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga1−xMnxP alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

The computational design of zinc-blende half-metals and their nanostructures

International Nuclear Information System (INIS)

Shirai, Masafumi

2004-01-01

The influence of atomic disorder and heterointerfaces with III-V semiconductors on the electronic and magnetic properties of zinc-blende (ZB) CrAs is studied by ab initio calculations based on density-functional theory. Antisite Cr spins are coupled antiferromagnetically with the Cr spins at the ordinary sites, while the ferromagnetic coupling between the Cr spins at the ordinary sites is robust against defect formation. The degree of spin polarization is not reduced significantly by the impurity bands formed in the minority spin energy gap. In the ZB CrAs/GaAs junction, relatively high spin polarization is retained even at the interface in contrast to usual half-metal/semiconductor heterojunctions. Complete spin polarization is also preserved throughout ZB CrAs/GaAs multilayers and it is insensitive to the substitutional disorder between Cr and Ga sites

Spin-phonon coupling in rod-shaped half-metallic CrO sub 2 ultrafine particles: a magnetic Raman scattering study

CERN Document Server

Yu, T; Sun, W X; Lin, J Y; Ding, J

2003-01-01

Half-metallic CrO sub 2 powder compact with rod-shaped nanoparticles was studied by micro-Raman scattering in the presence of an external magnetic field at room temperature (300 K). In the low-field region (H <= 250 mT), the frequency and intensity of the E sub g mode, an internal phonon mode of CrO sub 2 , increase dramatically with increase in the magnetic field, while the corresponding linewidth decreases. The above parameters become constant when the CrO sub 2 powder enters the saturation state at higher magnetic field. The pronounced anomalies of the Raman phonon parameters under a low magnetic field are attributed to the spin-phonon coupling enhanced by the magnetic ordering, which is induced by the external magnetic field. (letter to the editor)

EDITORIAL: New materials with high spin polarization: half-metallic Heusler compounds

Science.gov (United States)

Felser, Claudia; Hillebrands, Burkard

2007-03-01

, with emphasis on new rational design of Heusler compounds and advanced characterization tools. This volume of Journal of Physics D: Applied Physics summarizes the latest research results obtained in the Research Unit and presents it to the scientific public as a cluster of refereed papers. Half-metallic ferromagnets are an impressive example for the rational design of new materials based on computational physics. The paper of Kandpal et al demonstrates how a detailed understanding of the electronic structure, especially from the viewpoint of the properties of the minority band gap and the peculiar magnetic behaviour, enables us to predict new half-metallic compounds. A high interface quality and a well ordered compound are the preconditions to realize the predicted half-metallic properties. Wurmehl et al have carefully studied the surface and bulk structure of the classical Heusler compound CCFA using a combination of characterization methods. A deposition process of epitaxial thin films of CCFA was described by Conca et al. Kallmayer et al have correlated the structural properties of thin magnetron sputtered films determined by x-ray diffraction with details of the x-ray magnetic circular dichroism (XMCD) spectra. From the value of the magnetic moment located at the Cr atom and features of the Co absorption spectra, they conclude that the buffer layers lead to an improvement of local atomic order. A highlight of this Cluster Issue is the spin resolved photoemission result of Cinchetti and co-workers. A careful in situ preparation of the sample surface of CCFA leads to values for the room temperature spin polarization up to 45% at the Fermi level, the highest value measured so far at the surface region of a full Heusler compound at room temperature. Co2FeSi (CFS) is the half-metal Heusler compound with the highest Curie temperature reported so far [4]. Schneider et al report the deposition of well ordered thin Co2FeSi films by RF magnetron sputtering. The thickness

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

Science.gov (United States)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Surface half-metallicity and stability of zinc-blende sodium monoselenide

International Nuclear Information System (INIS)

Tabatabaeifar, A.; Davatolhagh, S.; Moradi, M.

2017-01-01

Highlights: • Density functional study reveals. • Robust half-metallicity of zinc-blende NaSe (001) surfaces. • Stable against phase separation as indicated by negative formation energy. • Magnetically stable at room temperature because of high Curie temperature. • Surfaces are stable as indicated by low surface energies. • Therefore, zinc-blende NaSe promising candidate as spin injection material. - Abstract: The electronic structure and magnetic properties of relaxed (001) surfaces of the sp-electron half-metallic ferromagnet NaSe in the zinc-blende phase, are calculated on the basis of first principle density functional theory within the framework of self-consistent field plane wave pseudo-potential method, using the generalized gradient approximation for the exchange-correlation functional. The results of this study reveal that both Na- and Se-terminated surfaces retain the robust bulk half-metallic property. The negative value found for the bulk formation energy indicates that this material is stable against phase separation. We also obtain the surface energies and discuss their stability via the calculated bulk formation energy. The Curie temperature is estimated to be 920 K within mean field approximation, which is well above the room temperature. In the light of the above, zinc-blende NaSe appears to be a good candidate for spintronic applications as spin injection material.

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.

New half-metallic materials with an alkaline earth element

International Nuclear Information System (INIS)

Kusakabe, Koichi; Geshi, Masaaki; Tsukamoto, Hidekazu; Suzuki, Naoshi

2004-01-01

New candidates for half-metallic materials were theoretically designed recently by Geshi et al. The materials are calcium pnictides, i.e. CaP, CaAs and CaSb. When the zinc-blende structure was assumed, these compounds showed half-metallic electronic band-structure, in which a curious flat band was found. To explain this magnetism, we investigated characters of orbitals on this flat band of CaAs. The hybridization of p states of As with d states of Ca is shown to be essential for formation of a flat band made of localized orbitals. The appearance of complete spin polarization in the flat band suggests that the flat-band mechanism is relevant for the ferromagnetism. A connection from the first-principles result to a solvable Hubbard model with a flat band is discussed

Chirality effect on nearly half-metallic properties in systematic endo-doping of 3d transition metals of narrow carbon nanotubes

Energy Technology Data Exchange (ETDEWEB)

Malehmir, M.; Khoshnevisan, B., E-mail: b.khosh@kashanu.ac.ir

2016-10-20

Spin polarized density functional calculations were employed to study chirality effect on electronic and magnetic properties of 3d transition metals (TMs) endo-doped co-diameter (∼7 Å) narrow (5,5) and (9,0) single walled carbon nanotubes (CNTs). Various magnetizations up to ∼6μ{sub B} was obtained for different 3dTM-CNT systems (recall that the magnetization of fcc structure cobalt is ∼1.6μ{sub B}). In addition nearly half-metallic magnetic behavior has been observed for the most of considered systems. These results would be useful for spintronic and nano-magnetic technology.

Gate-voltage control of equal-spin Andreev reflection in half-metal/semiconductor/superconductor junctions

Energy Technology Data Exchange (ETDEWEB)

Wu, Xiuqiang, E-mail: xianqiangzhe@126.com [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Meng, Hao, E-mail: menghao1982@shu.edu.cn [School of Physics and Telecommunication Engineering, Shanxi University of Technology, Hanzhong 723001 (China)

2016-04-22

With the Blonder–Tinkham–Klapwijk (BTK) approach, we investigate conductance spectrum in Ferromagnet/Semiconductor/Superconductor (FM/Sm/SC) double tunnel junctions where strong Rashba spin–orbit interaction (RSOI) is taken into account in semiconductors. For the half-metal limit, we find that the in-gap conductance becomes finite except at zero voltage when inserting a ferromagnetic insulator (FI) at the Sm/SC interface, which means that the appearance of a long-range triplet states in the half-metal. This is because of the emergence of the unconventional equal-spin Andreev reflection (ESAR). When the FI locates at the FM/Sm interface, however, we find the vanishing in-gap conductance due to the absence of the ESAR. Moreover, the non-zero in-gap conductance shows a nonmonotonic dependence on RSOI which can be controlled by applying an external gate voltage. Our results can be used to generate and manipulate the long-range spin triplet correlation in the nascent field of superconducting spintronics. - Highlights: • We study the equal-spin Andreev reflection in half-metal/semiconductor/superconductor (HM/Sm/SC) junctions. • The equal-spin Andreev reflection appearance when inserting a ferromagnetic insulator at the Sm/SC interface. • The finite in-gap conductance is attributed to the emergence of the equal-spin Andreev reflection. • The finite in-gap conductance shows a nonmonotonic dependence on Rashba spin–orbit interaction. • The finite in-gap conductance can be controlled by applying an external gate voltage.

Half-metallic superconducting triplet spin multivalves

Science.gov (United States)

Alidoust, Mohammad; Halterman, Klaus

2018-02-01

We study spin switching effects in finite-size superconducting multivalve structures. We examine F1F2SF3 and F1F2SF3F4 hybrids where a singlet superconductor (S) layer is sandwiched among ferromagnet (F) layers with differing thicknesses and magnetization orientations. Our results reveal a considerable number of experimentally viable spin-valve configurations that lead to on-off switching of the superconducting state. For S widths on the order of the superconducting coherence length ξ0, noncollinear magnetization orientations in adjacent F layers with multiple spin axes leads to a rich variety of triplet spin-valve effects. Motivated by recent experiments, we focus on samples where the magnetizations in the F1 and F4 layers exist in a fully spin-polarized half-metallic phase, and calculate the superconducting transition temperature, spatially and energy resolved density of states, and the spin-singlet and spin-triplet superconducting correlations. Our findings demonstrate that superconductivity in these devices can be completely switched on or off over a wide range of magnetization misalignment angles due to the generation of equal-spin and opposite-spin triplet pairings.

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

Science.gov (United States)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Half-metallic properties of the (1 1 0) surface of alkali earth metal monosilicides in the zinc blende phase

International Nuclear Information System (INIS)

Bialek, B; Lee, J I

2011-01-01

An all electron ab initio method was employed to study the electronic and magnetic properties of the (1 1 0) surface of alkaline-earth metal silicides: CaSi, SrSi and BaSi, in the zinc blende structure. The three surfaces are found to conserve the half-metallic properties of their bulk structures with a wide semiconducting energy gap in the spin-up channel. Half-metallic energy gap at the surfaces is small. In the CaSi surface it is of the order of k B T, which indicates that in the CaSi (1 1 0) a transition to a metallic state is possible due to temperature fluctuations. At the same time, the CaSi surface exhibits the strongest magnetic properties with 0.91 μ B magnetic moment on the Si atom in the topmost layer and 0.21 μ B magnetic moment on the Ca atom. In each of the three surfaces we observe a reduction of magnetic moments on the atoms in the subsurface layer and the enhancement of the magnetic moment on the atoms in the topmost layer, as compared with the properties of atoms in the bulk. An analysis of the calculated total and atom projected densities of states leads to a conclusion that the surface effects in the structures are short-range phenomena

Joining of parts via magnetic heating of metal aluminum powders

Science.gov (United States)

Baker, Ian

2013-05-21

A method of joining at least two parts includes steps of dispersing a joining material comprising a multi-phase magnetic metal-aluminum powder at an interface between the at least two parts to be joined and applying an alternating magnetic field (AMF). The AMF has a magnetic field strength and frequency suitable for inducing magnetic hysteresis losses in the metal-aluminum powder and is applied for a period that raises temperature of the metal-aluminum powder to an exothermic transformation temperature. At the exothermic transformation temperature, the metal-aluminum powder melts and resolidifies as a metal aluminide solid having a non-magnetic configuration.

Magnetic Half-Monopole Solutions

International Nuclear Information System (INIS)

Teh, Rosy; Lim, Kok-Geng; Koh, Pin-Wai

2009-01-01

We present exact SU(2) Yang-Mills-Higgs monopole solutions of one half topological charge. These non-Abelian solutions possess gauge potentials which are singular along either the positive or the negative z-axis and common magnetic fields that are singular only at the origin where the half-monopole is located. These half-monopoles are actually a half Wu-Yang monopole and they can possess a finite point electric charge and become half-dyons. They do not necessarily satisfy the first order Bogomol'nyi equations and they possess infinite energy density at r = 0.

High mobility half-metallicity in the (LaMnO3)2/(SrTiO3)8 superlattice

KAUST Repository

Cossu, Fabrizio

2013-01-28

First principles calculations have been performed to investigate the LaMnO3/SrTiO3 superlattice. Structural relaxation within the generalized gradient approximation results in no significant tiltings or rotations of oxygen octahedra, but in distinct distortions in the SrTiO3 region. Taking into account the onsite Coulomb interaction, we find that the Mn spins order ferromagnetically, in contrast to the antiferromagnetic state of bulk LaMnO3. Most importantly, the interface strain combined with charge transfer across the interface induces half-metallicity within the MnO2 layers. The superlattice is particulary interesting for spintronics applications because the half-metallic states are characterized by an extraordinary high mobility.

High mobility half-metallicity in the (LaMnO3)2/(SrTiO3)8 superlattice

KAUST Repository

Cossu, Fabrizio; Schwingenschlö gl, Udo; Singh, Nirpendra

2013-01-01

First principles calculations have been performed to investigate the LaMnO3/SrTiO3 superlattice. Structural relaxation within the generalized gradient approximation results in no significant tiltings or rotations of oxygen octahedra, but in distinct distortions in the SrTiO3 region. Taking into account the onsite Coulomb interaction, we find that the Mn spins order ferromagnetically, in contrast to the antiferromagnetic state of bulk LaMnO3. Most importantly, the interface strain combined with charge transfer across the interface induces half-metallicity within the MnO2 layers. The superlattice is particulary interesting for spintronics applications because the half-metallic states are characterized by an extraordinary high mobility.

Half-metallicity in a BiFeO3/La2/3Sr1/3MnO3 superlattice: A first-principles study

KAUST Repository

Jiwuer, Jilili

2013-06-01

We present first-principles results for the electronic, magnetic, and optical properties of the heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of is fully maintained. © EPLA, 2013.

Spin-diffusion lengths in metals and alloys, and spin-flipping at metal/metal interfaces: an experimentalist's critical review

International Nuclear Information System (INIS)

Bass, Jack; Pratt, William P Jr

2007-01-01

In magnetoresistance (MR) studies of magnetic multilayers composed of combinations of ferromagnetic (F) and non-magnetic (N) metals, the magnetic moment (or related 'spin') of each conduction electron plays a crucial role, supplementary to that of its charge. While initial analyses of MR in such multilayers assumed that the direction of the spin of each electron stayed fixed as the electron transited the multilayer, we now know that this is true only in a certain limit. Generally, the spins 'flip' in a distance characteristic of the metal, its purity, and the temperature. They can also flip at F/N or N1/N2 interfaces. In this review we describe how to measure the lengths over which electron moments flip in pure metals and alloys, and the probability of spin-flipping at metallic interfaces. Spin-flipping within metals is described by a spin-diffusion length, l sf M , where the metal M F or N. Spin-diffusion lengths are the characteristic lengths in the current-perpendicular-to-plane (CPP) and lateral non-local (LNL) geometries that we focus upon in this review. In certain simple cases, l sf N sets the distance over which the CPP-MR and LNL-MR decrease as the N-layer thickness (CPP-MR) or N-film length (LNL) increases, and l sf F does the same for increase of the CPP-MR with increasing F-layer thickness. Spin-flipping at M1/M2 interfaces can be described by a parameter, δ M1/M2 , which determines the spin-flipping probability, P = 1-exp(-δ). Increasing δ M1/M2 usually decreases the MR. We list measured values of these parameters and discuss the limitations on their determinations. (topical review)

Magnetic properties and phase stability of half-metal-type Co2Cr1-xFexGa alloys

International Nuclear Information System (INIS)

Kobayashi, K.; Umetsu, R.Y.; Fujita, A.; Oikawa, K.; Kainuma, R.; Fukamichi, K.; Ishida, K.

2005-01-01

The magnetic properties and phase stability of half-metal-type Co 2 Cr 1-x Fe x Ga alloys were investigated by differential scanning calorimetry (DSC), in a superconducting quantum interference device (SQUID) magnetometer and in a vibrating sample magnetometer (VSM), and by transmission electron microscopy (TEM). It was found that the L2 1 -type single-phase is obtainable for the entire concentration of x and that the value of the saturation magnetic moment M s at 4.2K in the lower composition range of x is in agreement with the generalized Slater-Pauling line, while it is rather larger than the generalized Slater-Pauling line above x=0.6. The Curie temperature T c monotonically increases, whereas the transition temperature from the L2 1 - to B2-type phase T t B2/L2 1 is almost constant at 1082+/-13K with increasing x

In silico CrNF, a half-metallic ferromagnetic nitride–fluoride mimicking CrO2

International Nuclear Information System (INIS)

Matar, Samir F.

2014-01-01

Isoelectronic with CrO 2 , CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO 4 -type, characterized by short covalent Cr–N and long ionic Cr–F distances. Like CrO 2 it is a half-metallic ferromagnet with M=2 μ B /FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO 2 . The chemical bonding properties point to prevailing covalent Cr–N versus ionic Cr–F bonding. Different synthesis routes are examined. - Highlights: • DFT identification of CrNF is based on isoelectronicity and rutile derivatives. • Similarly to CrO 2 , CrNF is a half-metallic ferromagnet with reduced band gap. • Strong pressure dependence of magnetization of CrNF oppositely to CrO 2 . • Covalent Cr–N bonding prevails in spite of the presence of ionic Cr–F. • Cohesive energies favor the synthesis for which protocols are proposed

Calculation of the magnetic anisotropy energy and finite-temperature magnetic properties of transition-metal films

International Nuclear Information System (INIS)

Garibay-Alonso, R; Villasenor-Gonzalez, P; Dorantes-Davila, J; Pastor, G M

2004-01-01

The magnetic anisotropy energy at the interface (IMAE) of Co films deposited on the Pd(111) surface are determined in the framework of a self-consistent, real-space tight-binding method at zero temperature. Significant spin moments are induced at the Pd atoms at the interface which have an important influence on the observed reorientation transitions as a function of Co film thickness. Film-substrate hybridizations are therefore crucial for the magneto-anisotropic behaviour of thin transition-metal films deposited on metallic non-magnetic substrates. Furthermore, using a real-space recursive expansion of the local Green function and within the virtual-crystal approximation we calculate the magnetization curves and the Curie temperature T C for free-standing Fe films

First-principles investigation of the electronic states at perovskite and pyrite hetero-interfaces

KAUST Repository

Nazir, Safdar

2012-09-01

Oxide heterostructures are attracting huge interest in recent years due to the special functionalities of quasi two-dimensional quantum gases. In this thesis, the electronic states at the interface between perovskite oxides and pyrite compounds have been studied by first-principles calculations based on density functional theory. Optimization of the atomic positions are taken into account, which is considered very important at interfaces, as observed in the case of LaAlO3/SrTiO3. The creation of metallic states at the interfaces thus is explained in terms of charge transfer between the transition metal and oxygen atoms near the interface. It is observed that with typical thicknesses of at least 10-12 °A the gases still extend considerably in the third dimension, which essentially determines the magnitude of quantum mechanical effects. To overcome this problem, we propose incorporation of highly electronegative cations (such as Ag) in the oxides. A fundamental interest is also the thermodynamic stability of the interfaces due to the possibility of atomic intermixing in the interface region. Therefore, different cation intermixed configurations are taken into account for the interfaces aiming at the energetically stable state. The effect of O vacancies is also discussed for both polar and non-polar heterostructures. The interface metallicity is enhanced for the polar system with the creation of O vacancies, while the clean interface at the non-polar heterostructure exhibits an insulating state and becomes metallic in presence of O vacancy. The O vacancy formation energies are calculated and explained in terms of the increasing electronegativity and effective volume of A the side cation. Along with these, the electronic and magnetic properties of an interface between the ferromagnetic metal CoS2 and the non-magnetic semiconductor FeS2 is investigated. We find that this contact shows a metallic character. The CoS2 stays quasi half metallic at the interface, while the

Half-metallic zinc-blende pnictides in real environments

International Nuclear Information System (INIS)

Shi Lijie; Liu Banggui

2005-01-01

The structural stability of half-metallic zinc-blende pnictides and the robustness of their half-metallic ferromagnetism in the presence of tetragonal and orthorhombic crystalline deformations are studied using a full-potential linear augmented plane wave method within the density-functional theory. The total energies of zinc-blende MnAs, CrAs, and CrSb are proved to increase with deformation increase, in contrast to those of other zinc-blende half-metallic pnictides, and therefore these three are stable against the deformations but the others are not. This is consistent with the experimental fact that only these three have been fabricated. On the other hand, the half-metallic ferromagnetism of the latter two is proved to be robust enough to survive large crystal deformations. This implies that half-metallic ferromagnetism may be achieved experimentally even in substantially deformed zinc-blende ultrathin films or layers of CrAs and CrSb in real environments

Half-metallicity and ferromagnetism of TcX (X=C, Si and Ge) in zinc blende structure

Energy Technology Data Exchange (ETDEWEB)

Liu, Yong [College of Science, Yanshan University, Qinhuangdao 066004 (China); Physics Department, Brock University, St. Catharines, ON, Canada L2S 3A1 (Canada); Xing, Yue [College of Science, Yanshan University, Qinhuangdao 066004 (China); Bose, S.K., E-mail: sbose@brocku.ca [Physics Department, Brock University, St. Catharines, ON, Canada L2S 3A1 (Canada); Zhao, Yong-Hong [Department of Physics, Sichuan Normal University, Chengdu 610068 (China)

2013-02-15

We report results of a first-principles density-functional study of three binary transition-metal compounds TcX (X=C, Si and Ge) in the hypothetical cubic zinc blende (ZB) structure. Our calculations are based on the full potential linear augmented plane wave (FP-LAPW) plus local orbitals method, together with generalized gradient approximation for the exchange-correlation potential. Half-metallic (HM) ferromagnetism is observed in these binary compounds for their optimized cell volumes. In the HM state, these compounds possess an integer magnetic moment (1.000{mu}{sub B}) per formula unit, which is one of the important characteristics of half-metallic ferromagnets (HMFs). The ferromagnetic (FM) state is found to be stable for ZB TcC, TcSi and TcGe against the nonmagnetic (NM) and antiferromagnetic (AFM) states. Calculations show that half-metallicity can be maintained for a wide range of lattice constants in these binary compounds. Density functional calculations of exchange interactions and the Curie temperatures reveal similar trends for the three compounds with respect to the lattice parameter. These compounds are compatible with the traditional semiconductors, and could be useful in spin-electronics and other applications. The most important aspect of this work is to explore the possibility of not only magnetism, but HM ferromagnetism in compounds involving NM elements and 4d transition element Tc. - Highlights: Black-Right-Pointing-Pointer We study magnetism of the compounds TcSi, TcC, and TcGe. Black-Right-Pointing-Pointer These compounds, with nonmagnetic constituents, are found to be ferromagnetic. Black-Right-Pointing-Pointer They show robust half-metallicity in zinc blende structure. Black-Right-Pointing-Pointer Estimated Curie temperatures suggest that synthesis of these compounds is worth pursuing.

First-principles study on half-metallic zinc-blende CrS and its (001) surface

Energy Technology Data Exchange (ETDEWEB)

Xu, Bin, E-mail: hnsqxb@163.com [Department of Mathematics and Information Sciences, North China university of Water Resources and Electric Power, Zhengzhou 450011 (China); Chen, Leiming [Zhengzhou Institute of Aeronautical Industry Management, Zhengzhou, 450015 (China)

2016-11-01

Half-metallic magnets with complete (100%) spin polarization have attracted growing interest due to the potential in spintronic applications. In this paper, we use the first-principles calculations to explain the seeming contradiction between the recent experimental ferromagnetism (Demper et al., 2012 [22]) and the previous theoretical antiferromagnetic ground state for half-metallic zinc-blende CrS, and the experimental ferromagnetism of zinc-blende CrS arises from the substrate effect. We also show that both Cr- and S-terminated (001) surfaces of CrS preserve the bulk half-metallicity. The calculated surface energy indicates that the S-terminated (001) surface is more stable than the Cr-terminated (001) surface within the whole effective Cr chemical potentials, and thus the S-terminated (001) surface is more likely than the Cr-terminated (001) surface when the CrS thin films are grown on ZnSe substrate.

Vacancy induced half-metallicity in half-Heusler semiconductors

KAUST Repository

Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

2011-01-01

First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials

Observation of large low-field magnetoresistance in spinel cobaltite: A new half-metal

KAUST Repository

Li, Peng

2015-12-10

Low-field magnetoresistance is an effective and energy-saving way to use half-metallic materials in magnetic reading heads and magnetic random access memory. Common spin-polarized materials with low field magnetoresistance effect are perovskite-type manganese, cobalt, and molybdenum oxides. In this study, we report a new type of spinel cobaltite materials, self-assembled nanocrystalline NiCo2O4, which shows large low field magnetoresistance as large as –19.1% at 0.5 T and –50% at 9 T (2 K). The large low field magnetoresistance is attributed to the fast magnetization rotation of the core nanocrystals. The surface spin-glass is responsible for the observed weak saturation of magnetoresistance under high fields. Our calculation demonstrates that the half-metallicity of NiCo2O4 comes from the hopping eg electrons within the tetrahedral Co-atoms and the octahedral Ni-atoms. The discovery of large low-field magnetoresistance in simple spinel oxide NiCo2O4, a non-perovskite oxide, leads to an extended family of low-field magnetoresistance materials. (© 2016 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)

Observation of large low-field magnetoresistance in spinel cobaltite: A new half-metal

KAUST Repository

Li, Peng; Xia, Chuan; Zheng, Dongxing; Wang, Ping; Jin, Chao; Bai, Haili

2015-01-01

Low-field magnetoresistance is an effective and energy-saving way to use half-metallic materials in magnetic reading heads and magnetic random access memory. Common spin-polarized materials with low field magnetoresistance effect are perovskite-type manganese, cobalt, and molybdenum oxides. In this study, we report a new type of spinel cobaltite materials, self-assembled nanocrystalline NiCo2O4, which shows large low field magnetoresistance as large as –19.1% at 0.5 T and –50% at 9 T (2 K). The large low field magnetoresistance is attributed to the fast magnetization rotation of the core nanocrystals. The surface spin-glass is responsible for the observed weak saturation of magnetoresistance under high fields. Our calculation demonstrates that the half-metallicity of NiCo2O4 comes from the hopping eg electrons within the tetrahedral Co-atoms and the octahedral Ni-atoms. The discovery of large low-field magnetoresistance in simple spinel oxide NiCo2O4, a non-perovskite oxide, leads to an extended family of low-field magnetoresistance materials. (© 2016 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)

Magnetic engineering in 3d transition metals on phosphorene by strain

International Nuclear Information System (INIS)

Cai, Xiaolin; Niu, Chunyao; Wang, Jianjun; Yu, Weiyang; Ren, XiaoYan; Zhu, Zhili

2017-01-01

Using first-principles density functional theory (DFT) calculations, we systematically investigate the strain effects on the adsorption energies, magnetic ordering and electronic properties of 3d transition metal (TM) atoms (from Sc to Co) adsorbed on phosphorene (P). We find that the adsorption energy of TM can be enhanced by compressive strain whereas weakened by tensile strain. Our results show that strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. Importantly, the transitions from antiferromagnetic (AFM) state to ferromagnetic (FM) state or to another different AFM ordering can be induced by strain effect. In addition, we observe the semiconductor to metal or half-metal transitions in some TM@P systems by applying strain. Our findings shed a new light on precisely engineering the magnetic properties and electronic properties of the TM@P systems, which will have great potential applications in spin electronics and other related fields. - Highlights: • The adsorption of TM atoms on phosphorene can be enhanced by compressive strain whereas weakened by tensile strain. • Strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. • Applying strain can induce the semiconductor to metal or half-metal transitions in some TM@P systems.

Magnetic engineering in 3d transition metals on phosphorene by strain

Energy Technology Data Exchange (ETDEWEB)

Cai, Xiaolin [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo, 454000 (China); Niu, Chunyao, E-mail: niuchunyao@zzu.edu.cn [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); Wang, Jianjun [College of Science, Zhongyuan University of Technology, Zhengzhou 450007 (China); Yu, Weiyang [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China); School of Physics and Electronic Information Engineering, Henan Polytechnic University, Jiaozuo, 454000 (China); Ren, XiaoYan; Zhu, Zhili [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China)

2017-04-11

Using first-principles density functional theory (DFT) calculations, we systematically investigate the strain effects on the adsorption energies, magnetic ordering and electronic properties of 3d transition metal (TM) atoms (from Sc to Co) adsorbed on phosphorene (P). We find that the adsorption energy of TM can be enhanced by compressive strain whereas weakened by tensile strain. Our results show that strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. Importantly, the transitions from antiferromagnetic (AFM) state to ferromagnetic (FM) state or to another different AFM ordering can be induced by strain effect. In addition, we observe the semiconductor to metal or half-metal transitions in some TM@P systems by applying strain. Our findings shed a new light on precisely engineering the magnetic properties and electronic properties of the TM@P systems, which will have great potential applications in spin electronics and other related fields. - Highlights: • The adsorption of TM atoms on phosphorene can be enhanced by compressive strain whereas weakened by tensile strain. • Strain plays a decisive role in the magnetic moments as well as the magnetic coupling states of TM adatoms. • Applying strain can induce the semiconductor to metal or half-metal transitions in some TM@P systems.

Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy

International Nuclear Information System (INIS)

Singh, Mukhtiyar; Saini, Hardev S.; Thakur, Jyoti; Reshak, Ali H.; Kashyap, Manish K.

2013-01-01

Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin polarization and half-metallicity of Mn 2 CoSi inverse Heusler alloy. The five types of disorder in Mn 2 CoSi have been proposed and investigated in detail. The A2 a -type and B2-type disorders destroy the half-metallicity whereas it sustains for all disorders concentrations in DO 3a - and A2 b -type disorder and for smallest disorder concentration studied in DO 3b -type disorder. Lower formation energy/atom for A2 b -type disorder than other four disorders in Mn 2 CoSi advocates the stability of this disorder. The total magnetic moment shows a strong dependence on the disorder and the change in chemical environment. The 100% spin polarization even in the presence of disorders explicitly supports that these disorders shall not hinder the use of Mn 2 CoSi inverse Heusler alloy in device applications. - Graphical abstract: Minority-spin gap (E g↓ ) and HM gap (E sf ) as a function of concentrations of various possible disorder in Mn 2 CoSi inverse Heusler alloy. The squares with solid line (black color)/dotted line (blue color)/dashed line (red color) reperesents E g↓ for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi and the spheres with solid line (black color)/dottedline (blue color)/dashed line (red color) represents E sf for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi. - Highlights: • The DO 3 - and A2-type disorders do not affect the half-metallicity in Mn 2 CoSi. • The B2-type disorder solely destroys half-metallicity in Mn 2 CoSi. • The A2-type disorder most probable to occur out of all three types. • The total spin magnetic moment strongly depends on the disorder concentrations

Interplay between magnetic and dielectric phenomena at transition metal oxide interfaces

International Nuclear Information System (INIS)

Schumacher, Daniel

2013-01-01

The present work is concerned with the preparation, characterization and analysis of thin film heterostructures of perovskite oxide materials. Two different systems have been analyzed in detail: La 0.66 Sr 0.33 MnO 3 /SrTiO 3 (LSMO/STO) heterostructures have been investigated in order to understand the unusual occurrence of an exchange bias effect in multilayers of these two oxides. Monocrystalline LSMO single and LSMO/STO bilayers have been grown on STO by both High Oxygen Pressure Sputter Deposition (HSD) and Pulsed Laser Deposition. It was possible to reproduce the Exchange Bias effect in the samples grown by HSD by reducing the oxygen pressure during the layer growth. In fact, the size of the effect can be increased by further reduction of the oxygen pressure. The macroscopic sample analysis by X-ray Diffraction and Vibrating Sample Magnetometry suggests that the occurence of the Exchange Bias effect is linked to oxygen deficiencies in the LSMO layer. By combining X-ray Reflectometry, Polarized Neutron Reflectometry and X-ray Resonant magnetic Scattering (XRMS), the magnetic depth profile of the samples has been determined. By this, a region in LSMO at the interface to STO has been detected, where the magnetic moment is strongly suppressed. By putting together the results of the macroscopic sample analysis and the scattering experiments, an explanation for the occurence of the effect can be given: It is proposed, that a combination of strain and oxygen deficiencies shifts the LSMO at the interface in the antiferromagnetic phase of the LSMO strain vs. doping phase diagram. This interface region thus couples to the ferromagnetic part of the LSMO causing the Exchange Bias effect. The second heterostructure system under investigation in this work are bilayers of La 0.5 Sr 0.5 MnO 3 (LSMO) and BaTiO 3 (BTO). A possible dependence of the interface near magnetic structure of La 1-x Sr x MnO 3 having a doping level x close to the ferromagnetic-antiferromagnetic phase

Interplay between magnetic and dielectric phenomena at transition metal oxide interfaces

Energy Technology Data Exchange (ETDEWEB)

Schumacher, Daniel

2013-10-01

The present work is concerned with the preparation, characterization and analysis of thin film heterostructures of perovskite oxide materials. Two different systems have been analyzed in detail: La{sub 0.66}Sr{sub 0.33}MnO{sub 3}/SrTiO{sub 3} (LSMO/STO) heterostructures have been investigated in order to understand the unusual occurrence of an exchange bias effect in multilayers of these two oxides. Monocrystalline LSMO single and LSMO/STO bilayers have been grown on STO by both High Oxygen Pressure Sputter Deposition (HSD) and Pulsed Laser Deposition. It was possible to reproduce the Exchange Bias effect in the samples grown by HSD by reducing the oxygen pressure during the layer growth. In fact, the size of the effect can be increased by further reduction of the oxygen pressure. The macroscopic sample analysis by X-ray Diffraction and Vibrating Sample Magnetometry suggests that the occurence of the Exchange Bias effect is linked to oxygen deficiencies in the LSMO layer. By combining X-ray Reflectometry, Polarized Neutron Reflectometry and X-ray Resonant magnetic Scattering (XRMS), the magnetic depth profile of the samples has been determined. By this, a region in LSMO at the interface to STO has been detected, where the magnetic moment is strongly suppressed. By putting together the results of the macroscopic sample analysis and the scattering experiments, an explanation for the occurence of the effect can be given: It is proposed, that a combination of strain and oxygen deficiencies shifts the LSMO at the interface in the antiferromagnetic phase of the LSMO strain vs. doping phase diagram. This interface region thus couples to the ferromagnetic part of the LSMO causing the Exchange Bias effect. The second heterostructure system under investigation in this work are bilayers of La{sub 0.5}Sr{sub 0.5}MnO{sub 3} (LSMO) and BaTiO{sub 3} (BTO). A possible dependence of the interface near magnetic structure of La{sub 1-x}Sr{sub x}MnO{sub 3} having a doping level x

Engineering magnetism at functional oxides interfaces: manganites and beyond.

Science.gov (United States)

Yi, Di; Lu, Nianpeng; Chen, Xuegang; Shen, Shengchun; Yu, Pu

2017-11-08

The family of transition metal oxides (TMOs) is a large class of magnetic materials that has been intensively studied due to the rich physics involved as well as the promising potential applications in next generation electronic devices. In TMOs, the spin, charge, orbital and lattice are strongly coupled, and significant advances have been achieved to engineer the magnetism by different routes that manipulate these degrees of freedom. The family of manganites is a model system of strongly correlated magnetic TMOs. In this review, using manganites thin films and the heterostructures in conjunction with other TMOs as model systems, we review the recent progress of engineering magnetism in TMOs. We first discuss the role of the lattice that includes the epitaxial strain and the interface structural coupling. Then we look into the role of charge, focusing on the interface charge modulation. Having demonstrated the static effects, we continue to review the research on dynamical control of magnetism by electric field. Next, we review recent advances in heterostructures comprised of high T c cuprate superconductors and manganites. Following that, we discuss the emergent magnetic phenomena at interfaces between 3d TMOs and 5d TMOs with strong spin-orbit coupling. Finally, we provide our outlook for prospective future directions.

Interface-Induced Phenomena in Magnetism.

Science.gov (United States)

Hellman, Frances; Hoffmann, Axel; Tserkovnyak, Yaroslav; Beach, Geoffrey S D; Fullerton, Eric E; Leighton, Chris; MacDonald, Allan H; Ralph, Daniel C; Arena, Dario A; Dürr, Hermann A; Fischer, Peter; Grollier, Julie; Heremans, Joseph P; Jungwirth, Tomas; Kimel, Alexey V; Koopmans, Bert; Krivorotov, Ilya N; May, Steven J; Petford-Long, Amanda K; Rondinelli, James M; Samarth, Nitin; Schuller, Ivan K; Slavin, Andrei N; Stiles, Mark D; Tchernyshyov, Oleg; Thiaville, André; Zink, Barry L

2017-01-01

This article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially-driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on recent progress, identifying the most exciting new scientific results and pointing to promising future research directions. It starts with an introduction and overview of how basic magnetic properties are affected by interfaces, then turns to a discussion of charge and spin transport through and near interfaces and how these can be used to control the properties of the magnetic layer. Important concepts include spin accumulation, spin currents, spin transfer torque, and spin pumping. An overview is provided to the current state of knowledge and existing review literature on interfacial effects such as exchange bias, exchange spring magnets, spin Hall effect, oxide heterostructures, and topological insulators. The article highlights recent discoveries of interface-induced magnetism and non-collinear spin textures, non-linear dynamics including spin torque transfer and magnetization reversal induced by interfaces, and interfacial effects in ultrafast magnetization processes.

Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

Science.gov (United States)

Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

2016-09-01

The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

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.

Quasiparticle density of states in a half metal in the presence of odd-frequency Cooper pairs

NARCIS (Netherlands)

Asano, Yasuhiro; Yokoyama, Takehito; Tanaka, Yukio; Golubov, Alexandre Avraamovitch

2008-01-01

We study the local density of states in a half metal sandwiched by the two superconductors. The spin-flip scattering at the junction interface opens the Josephson channels of the odd-frequency spin-triplet s-wave Cooper pairs. The penetration of the odd-frequency pairs enhances the quasiparticle

Raman spectroscopy of sputtered metal-graphene and metal-oxide-graphene interfaces

Science.gov (United States)

Chen, Ching-Tzu; Gajek, Marcin; Freitag, Marcus; Kuroda, Marcelo; Perebeinos, Vasili; Raoux, Simone

2012-02-01

In this talk, we report our recent development in sputtering deposition of magnetic and non-magnetic metal and metal-oxide thin films on graphene for applications in spintronics and nanoeleoctronics. TEM and SEM images demonstrate homogeneous coverage, uniform thickness, and good crystallinity of the sputtered films. Raman spectroscopy shows that the structure of the underlying graphene is well preserved, and the spectral weight of the defect D mode is comparable to that of the e-beam evaporated samples. Most significantly, we report the first observation of graphene-enhanced surface excitations of crystalline materials. Specifically, we discover two pronounced dispersive Raman modes at the interface of graphene and the nickel-oxide and cobalt-oxide films which we attribute to the strong light absorption and high-order resonant scattering process in the graphene layer. We will present the frequency-dependent, polarization-dependent Raman data of these two modes and discuss their microscopic origin.

Electric Field Tuning Non-volatile Magnetism in Half-Metallic Alloys Co2FeAl/Pb(Mg1/3Nb2/3)O3-PbTiO3 Heterostructure

Science.gov (United States)

Dunzhu, Gesang; Wang, Fenglong; Zhou, Cai; Jiang, Changjun

2018-03-01

We reported the non-volatile electric field-mediated magnetic properties in the half-metallic Heusler alloy Co2FeAl/Pb(Mg1/3Nb2/3)O3-PbTiO3 heterostructure at room temperature. The remanent magnetization with different applied electric field along [100] and [01-1] directions was achieved, which showed the non-volatile remanent magnetization driven by an electric field. The two giant reversible and stable remanent magnetization states were obtained by applying pulsed electric field. This can be attributed to the piezostrain effect originating from the piezoelectric substrate, which can be used for magnetoelectric-based memory devices.

A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

International Nuclear Information System (INIS)

Gao, G.Y.; Yao, K.L.; Liu, Z.L.; Zhang, J.; Min, Y.; Fan, S.W.

2008-01-01

In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M=Ca,Sr,Ba; X=N,P,As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of 1.00μ B per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates

Intrinsic Dirac half-metal and quantum anomalous Hall phase in a hexagonal metal-oxide lattice

Science.gov (United States)

Zhang, Shou-juan; Zhang, Chang-wen; Zhang, Shu-feng; Ji, Wei-xiao; Li, Ping; Wang, Pei-ji; Li, Sheng-shi; Yan, Shi-shen

2017-11-01

The quantum anomalous Hall (QAH) effect has attracted extensive attention due to time-reversal symmetry broken by a staggered magnetic flux emerging from ferromagnetic ordering and spin-orbit coupling. However, the experimental observations of the QAH effect are still challenging due to its small nontrivial bulk gap. Here, based on density functional theory and Berry curvature calculations, we propose the realization of intrinsic QAH effect in two-dimensional hexagonal metal-oxide lattice, N b2O3 , which is characterized by the nonzero Chern number (C =1 ) and chiral edge states. Spin-polarized calculations indicate that it exhibits a Dirac half-metal feature with temperature as large as TC=392 K using spin-wave theory. When the spin-orbit coupling is switched on, N b2O3 becomes a QAH insulator. Notably, the nontrivial topology is robust against biaxial strain with its band gap reaching up to Eg=75 meV , which is far beyond room temperature. A tight-binding model is further constructed to understand the origin of nontrivially electronic properties. Our findings on the Dirac half-metal and room-temperature QAH effect in the N b2O3 lattice can serve as an ideal platform for developing future topotronics devices.

First-principles study of half-metallic properties in RbCaNZ (Z = O, S, and Se) quaternary Heusler compounds

Science.gov (United States)

Rezaei, S.; Ahmadian, F.

2018-06-01

On the basis of first principles calculations, the electronic structures and magnetic properties of quaternary Heusler alloys RbCaNZ (Z = O, S, and Se) were studied. The negative formation energies indicated that all these compounds were thermodynamically stable and thus may be experimentally synthesized at appropriate conditions in the future. The results showed that YI structure was the most favorable configuration among the three possible structures. All compounds were found to be half-metallic ferromagnets. The characteristic of energy bands and origin of half-metallicity were also verified. The total magnetic moments of RbCaNZ (Z = O, S, and Se) compounds were obtained 2μB per formula unit, which were in an agreement with Slater-Pauling rule (Mtot = 12 - Ztot). Half-metallicity was preserved at ranges of 5.06-8.36 Å, 5.96-8.81 Å, and 6.13-8.73 Å for RbCaNO, RbCaNS, and RbCaNSe compounds, respectively, which show that these quaternary Heusler compounds may be potential candidates in spintronic applications.

The half-metallic ferromagnetism character in Be1−xVxY (Y=Se and Te) alloys: An ab-initio study

International Nuclear Information System (INIS)

Sajjad, M.; Manzoor, Sadia; Zhang, H.X.; Noor, N.A.; Alay-e-Abbas, S.M.; Shaukat, A.; Khenata, R.

2015-01-01

Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p–d hybridization which yields small magnetic moments on the Be, Se and Te sites. - Highlights: • Density functional calculations for V-doped BeSe and BeTe are performed. • V-doped BeSe and BeTe are found to be stable half-metallic ferromagnetism. • Improved electronic properties are achieved using mBJLDA which confirm HMF. • The half-metallic gaps show non-linear variation with increasing dopant concentration

Half-metallic ferromagnetism in nitrogen - doped ionic insulator (Li2O): a DFT study

International Nuclear Information System (INIS)

Eithiraj, R.D.; Kalpana, G.

2010-01-01

The tight binding linear muffin-tin orbital (TB-LMTO) method, is used to study the electronic structure and magnetism in nitrogen - doped Li 2 O (antifluorite - CaF 2 structure). Total energy calculations show that the antifluorite ferromagnetic state is more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculations reveal that non-magnetic impurities can induce stable half-metallic ferromagnetic ground state in Li 2 O. The magnetic moment of nitrogen doped Li 2 O can be tuned over a range between 1.00 μ B and 3.00 μ B by changing the concentration of nitrogen from 25% to 75%. (author)

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.

Half-metallicity in a BiFeO₃/La_2/3Sr_1/3MnO₃ superlattice: A first-principles study

KAUST Repository

Jiwuer, Jilili; Eckern, Ulrich; Schwingenschlö gl, Udo

2013-01-01

We present first-principles results for the electronic, magnetic, and optical properties of the heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of is fully maintained. © EPLA, 2013.

First-principles investigation of the very large perpendicular magnetic anisotropy at Fe | MgO and Co | MgO interfaces

KAUST Repository

Yang, H. X.; Chshiev, M.; Dieny, B.; Lee, J. H.; Manchon, Aurelien; Shin, K. H.

2011-01-01

The perpendicular magnetic anisotropy (PMA) arising at the interface between ferromagnetic transition metals and metallic oxides was investigated via first-principles calculations. In this work very large values of PMA, up to 3 erg/cm2, at Fe|MgO interfaces are reported, in agreement with recent experiments. The origin of PMA is attributed to overlap between O-pz and transition metal dz2 orbitals hybridized with dxz(yz) orbitals with stronger spin-orbit coupling-induced splitting around the Fermi level for perpendicular magnetization orientation. Furthermore, it is shown that the PMA value weakens in the case of over- or underoxidation due to the fact that oxygen pz and transition metal dz2 orbital overlap is strongly affected by disorder, in agreement with experimental observations in magnetic tunnel junctions.

First-principles investigation of the very large perpendicular magnetic anisotropy at Fe | MgO and Co | MgO interfaces

KAUST Repository

Yang, H. X.

2011-08-01

The perpendicular magnetic anisotropy (PMA) arising at the interface between ferromagnetic transition metals and metallic oxides was investigated via first-principles calculations. In this work very large values of PMA, up to 3 erg/cm2, at Fe|MgO interfaces are reported, in agreement with recent experiments. The origin of PMA is attributed to overlap between O-pz and transition metal dz2 orbitals hybridized with dxz(yz) orbitals with stronger spin-orbit coupling-induced splitting around the Fermi level for perpendicular magnetization orientation. Furthermore, it is shown that the PMA value weakens in the case of over- or underoxidation due to the fact that oxygen pz and transition metal dz2 orbital overlap is strongly affected by disorder, in agreement with experimental observations in magnetic tunnel junctions.

Spinterface between tris(8-hydroxyquinoline)metal(III) molecules and magnetic surfaces: a first-principles study

Science.gov (United States)

Jiang, W.; Wang, Jingying; Dougherty, Daniel; Liu, Feng; Feng Liu Team; Daniel Dougherty Team

Using first-principles calculations, we have systematically investigated the hybridization between tris(8-hydroxyquinoline)metal(III) (Mq3, M = Fe, Cr, Al) molecules and magnetic substrates (Co and Cr). Mq3 with different central metal elements but the same organic framework has dramatically different interaction with different magnetic substrates, which affect the interface state significantly. AFM coupling was observed between magnetic Mq3 molecules and ferromagnetic (Co) as well as antiferromagnetic (Cr) substrate, manifested with a superexchange and direct exchange interaction, respectively. Such strong magnetic interfacial coupling may open a gap around the Fermi level and significantly change interface transport properties. Nonmagnetic Alq3 molecule was found to enhance the interface spin polarization due to hybridization between the lowest unoccupied molecular orbitals (LUMO) of Alq3 and metallic surface state. These findings will help better understand spinterface and shed new light on future application of Mq3 molecules in spintronics devices. This work was support by NSF-MRSEC (DMR-1121252) and DOE-BES (DE-FG02-04ER46148).

Critical behaviors of half-metallic ferromagnet Co3Sn2S2

OpenAIRE

Yan, Weinian; Zhang, Xiao; Shi, Qi; Yu, Xiaoyun; Zhang, Zhiqing; Wang, Qi; Li, Si; Lei, Hechang

2018-01-01

We have investigated the critical behavior of a shandite-type half-metal ferromagnet Co3Sn2S2. It exhibits a second-order paramagnetic-ferromagnetic phase transition with TC = 174 K. To investigate the nature of the magnetic phase transition, a detailed critical exponent study has been performed. The critical components beta, gamma, and delta determined using the modified Arrott plot, the Kouvel-Fisher method as well as the critical isotherm analysis are match reasonably well and follow the s...

Spin Hall magnetoresistance at the interface between platinum and cobalt ferrite thin films with large magnetic anisotropy

Directory of Open Access Journals (Sweden)

Takeshi Tainosho

2017-05-01

Full Text Available The recently discovered spin Hall magnetoresistance (SMR effect is a useful means to obtain information on the magnetization process at the interface between a nonmagnetic metal and ferromagnetic insulators. We report the SMR measurements at the interface between platinum and cobalt ferrite thin films for samples with two different preferential directions of magnetization (out-of-plane and in-plane. The directional difference of the magnetic easy axis does not seem to influence the value of SMR.

First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

Science.gov (United States)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

Development of Metallic Magnetic Calorimeters for Nuclear Safeguards Applications

Energy Technology Data Exchange (ETDEWEB)

Bates, Cameron Russell [Univ. of California, Berkeley, CA (United States)

2015-03-11

Many nuclear safeguards applications could benefit from high-resolution gamma-ray spectroscopy achievable with metallic magnetic calorimeters. This dissertation covers the development of a system for these applications based on gamma-ray detectors developed at the University of Heidelberg. It demonstrates new calorimeters of this type, which achieved an energy resolution of 45.5 eV full-width at half-maximum at 59.54 keV, roughly ten times better than current state of the art high purity germanium detectors. This is the best energy resolution achieved with a gamma-ray metallic magnetic calorimeter at this energy to date. In addition to demonstrating a new benchmark in energy resolution, an experimental system for measuring samples with metallic magnetic calorimeters was constructed at Lawrence Livermore National Laboratory. This system achieved an energy resolution of 91.3 eV full-width at half-maximum at 59.54 keV under optimal conditions. Using this system it was possible to characterize the linearity of the response, the count-rate limitations, and the energy resolution as a function of temperature of the new calorimeter. With this characterization it was determined that it would be feasible to measure 242Pu in a mixed isotope plutonium sample. A measurement of a mixed isotope plutonium sample was performed over the course of 12 days with a single two-pixel metallic magnetic calorimeter. The relative concentration of 242Pu in comparison to other plutonium isotopes was determined by direct measurement to less than half a percent accuracy. This is comparable with the accuracy of the best-case scenario using traditional indirect methods. The ability to directly measure the relative concentration of 242Pu in a sample could enable more accurate accounting and detection of indications of undeclared activities in nuclear safeguards, a better constraint on source material in forensic samples containing plutonium, and improvements in verification in a future plutonium

Study of half-metallic ferromagnetism and elastic properties of Cd{sub 1-x}Cr{sub x}Z (Z=S, Se)

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Panjab University Chandigarh, Department of Physics, Chandigarh (India)

2016-12-15

We have studied the structural, electronic and magnetic properties of Cd{sub 1-x}Cr{sub x}S and Cd{sub 1-x}Cr{sub x}Se diluted magnetic semiconductors in zinc blende (B3) phase at x = 0.25, 0.125 and 0.0625. The calculations have been performed using DFT (density functional theory) as implemented in SIESTA code using LDA (local density approximation) as exchange-correlation (XC) potential. Study of band structures and DOS (density of states) shows HMF (half-metallic ferromagnetic) nature of Cd{sub 1-x}Cr{sub x}S and Cd{sub 1-x}Cr{sub x}Se alloys. The calculated values of s-d exchange constant Nα and p-d exchange constant Nβ show the magnetic behavior of these compounds. Moreover, both DMSs retain their half-metallic nature at 0.25, 0.125 and 0.0625 concentrations with 100% spin polarization at Fermi level (E{sub F}). Total magnetic moment of these compounds is due to 3d states of Cr atom and also existence of small induced magnetic moment on other non-magnetic atoms as well. HM robustness is also calculated as a function of lattice constants. (orig.)

The Interfacial Thermal Conductance of Epitaxial Metal-Semiconductor Interfaces

Science.gov (United States)

Ye, Ning

Understanding heat transport at nanometer and sub-nanometer lengthscales is critical to solving a wide range of technological challenges related to thermal management and energy conversion. In particular, finite Interfacial Thermal Conductance (ITC) often dominates transport whenever multiple interfaces are closely spaced together or when heat originates from sources that are highly confined by interfaces. Examples of the former include superlattices, thin films, quantum cascade lasers, and high density nanocomposites. Examples of the latter include FinFET transistors, phase-change memory, and the plasmonic transducer of a heat-assisted magnetic recording head. An understanding of the physics of such interfaces is still lacking, in part because experimental investigations to-date have not bothered to carefully control the structure of interfaces studied, and also because the most advanced theories have not been compared to the most robust experimental data. This thesis aims to resolve this by investigating ITC between a range of clean and structurally well-characterized metal-semiconductor interfaces using the Time-Domain Thermoreflectance (TDTR) experimental technique, and by providing theoretical/computational comparisons to the experimental data where possible. By studying the interfaces between a variety of materials systems, each with unique aspects to their tunability, I have been able to answer a number of outstanding questions regarding the importance of interfacial quality (epitaxial/non-epitaxial interfaces), semiconductor doping, matching of acoustic and optical phonon band structure, and the role of phonon transport mechanisms apart from direct elastic transmission on ITC. In particular, we are able to comment on the suitability of the diffuse mismatch model (DMM) to describe the transport across epitaxial interfaces. To accomplish this goal, I studied interfacial thermal transport across CoSi2, TiSi2, NiSi and PtSi - Si(100) and Si(111), (silicides

Interface magnons. Magnetic superstructure

International Nuclear Information System (INIS)

Djafari-Rouhani, B.; Dobrzynski, L.

1975-01-01

The localized magnons at an interface between two Heisenberg ferromagnets are studied with a simple model. The effect of the coupling at the interface on the existence condition for the localized modes, the dispersion laws and the possible occurrence of magnetic superstructures due to soft modes are investigated. Finally a comparison is made with the similar results obtained for interface phonons [fr

The half-metallic ferromagnetism character in Be{sub 1−x}V{sub x}Y (Y=Se and Te) alloys: An ab-initio study

Energy Technology Data Exchange (ETDEWEB)

Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Manzoor, Sadia [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (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. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Alay-e-Abbas, S.M. [Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Shaukat, A. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria)

2015-04-01

Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p–d hybridization which yields small magnetic moments on the Be, Se and Te sites. - Highlights: • Density functional calculations for V-doped BeSe and BeTe are performed. • V-doped BeSe and BeTe are found to be stable half-metallic ferromagnetism. • Improved electronic properties are achieved using mBJLDA which confirm HMF. • The half-metallic gaps show non-linear variation with increasing dopant concentration.

A better ferrimagnetic half-metal LuCu{sub 3}Mn{sub 4}O{sub 12}: Predicted from first-principles investigation

Energy Technology Data Exchange (ETDEWEB)

Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Graduate School, Chinese Academy of Sciences, Beijing 100049 (China); Han Deming; Wu Zhijian [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Liu Xiaojuan, E-mail: lxjuan@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

2011-03-15

Electronic structure calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and GGA+U for manganite cuprate compound LuCu{sub 3}Mn{sub 4}O{sub 12} have been performed, using the full-potential linearized augmented plane wave method. The calculated results indicate that LuCu{sub 3}Mn{sub 4}O{sub 12} is ferrimagnetic and half-metallic in both GGA and GGA+U calculations. The minority-spin band gap is 0.7 eV within GGA, which is larger than that of LaCu{sub 3}Mn{sub 4}O{sub 12} (0.3 eV), indicating its better half-metallicity. Further, the minority-spin gap enlarges from 0.7 to 2.8 eV with U taken into account, and simultaneously the Fermi level being shifted to the middle of the gap, making the half-metallic energy gap to be 1.21 eV. These results demonstrate that electronic correlation effect enhances the stability of half-metallic property. These facts make this system interesting candidates for applications in spintronic devices. - Research highlights: The electronic and magnetic properties of LuCu{sub 3}Mn{sub 4}O{sub 12} are analyzed. Both GGA and GGA+U methods are reported and compared. A better half-metal LuCu{sub 3}Mn{sub 4}O{sub 12} is obtained with large half-metallic gap. The results agree very well with the experimental data.

Computational study on the half-metallicity in transition metal—oxide-incorporated 2D g-C3N4 nanosheets

Science.gov (United States)

Gao, Qian; Wang, Hui-Li; Zhang, Li-Fu; Hu, Shuang-Lin; Hu, Zhen-Peng

2018-06-01

In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4-TM-O, TM = Sc-Mn). The results suggest that the TM-O binds to g-C3N4 nanosheets strongly for all systems. We found that the 2D C3N4-TM-O framework is ferromagnetic for TM = Sc, Ti, V, Cr, while it is antiferromagnetic for TM = Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures ( T c ) of the C3N4-TM-O (TM = Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C3N4 nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.

GMAG Dissertation Award Talk: Zero-moment Half-Metallic Ferrimagnetic Semiconductors

Science.gov (United States)

Jamer, Michelle E.

2015-03-01

Low- and zero-moment half-metallic ferrimagnetic semiconductors have been proposed for advanced applications, such as nonvolatile RAM memory and quantum computing. These inverse-Heusler materials could be used to generate spin-polarized electron or hole currents without the associated harmful fringing magnetic fields. Such materials are expected to exhibit low to zero magnetic moment at room temperature, which makes them well-positioned for future spin-based devices. However, these compounds have been shown to suffer from disorder. This work focuses on the synthesis of these compounds and the investigation of their structural, magnetic, and transport properties. Cr2CoGa and Mn3Al thin films were synthesized by molecular beam epitaxy, and V3Al and Cr2CoAl were synthesized via arc-melting. Rietveld analysis was used to determine the degree of ordering in the sublattices as a function of annealing. The atomic moments were measured by X-ray magnetic circular and linear dichroism confirmed antiferromagnetic alignment of sublattices and the desired near-zero moment in several compounds. In collaboration with George E. Sterbinsky, Photon Sciences Directorate, Brookhaven National Laboratory; Dario Arena Photon Sciences Directorate, Brookhaven National Laboratory; Laura H. Lewis, Chemical Engineering, Northeastern University; and Don Heiman, Physics, Northeastern University. NSF-ECCS-1402738, NSF-DMR-0907007.

Half-metallic ferromagnetism in Fe-doped Zn3P2 from first-principles calculations

International Nuclear Information System (INIS)

Jaiganesh, G.; Jaya, S. Mathi

2014-01-01

Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn 3 P 2 ). Our results show that the half-metallic ground state and ferromagnetic stability for the small Fe concentrations considered in our study. The stability of the doped material has been studied by calculating the heat of formation and analyzing the minimum total energies in nonmagnetic and ferromagnetic phases. A large value of the magnetic moment is obtained from our calculations and our calculation suggests that the Fe-doped Zn 3 P 2 may be a useful material in semiconductor spintronics

Half-metallic ferromagnetism in full-Heusler compounds ACaX2 (A = K and Rb; X = N and O)

International Nuclear Information System (INIS)

Umamaheswari, R.; Vijayalakshmi, D.; Yogeswari, M.; Kalpana, G.

2014-01-01

Electronic structure and magnetic properties of hypothetical ACaX 2 (A = K and Rb; X= N and O) compounds in full-Heusler phase have been investigated based on density functional theory (DFT) within the local density approximation (LDA). The electronic band structures and density of states of these compounds show that the spin-down electrons have metallic, and the spin-up electrons have a semi conducting gap resulting in stable half-metallic ferromagnetic behaviour. The strong spin polarization of 2p states of N and O atoms is found to be the origin of ferromagnetism which results in a total magnetic moment of 3 μB and 1 μB respectively

Modeling Dzyaloshinskii-Moriya Interaction at Transition Metal Interfaces: Constrained Moment versus Generalized Bloch Theorem

KAUST Repository

Dong, Yao-Jun

2017-10-29

Dzyaloshinskii-Moriya interaction (DMI) at Pt/Co interfaces is investigated theoretically using two different first principles methods. The first one uses the constrained moment method to build a spin spiral in real space, while the second method uses the generalized Bloch theorem approach to construct a spin spiral in reciprocal space. We show that although the two methods produce an overall similar total DMI energy, the dependence of DMI as a function of the spin spiral wavelength is dramatically different. We suggest that long-range magnetic interactions, that determine itinerant magnetism in transition metals, are responsible for this discrepancy. We conclude that the generalized Bloch theorem approach is more adapted to model DMI in transition metal systems, where magnetism is delocalized, while the constrained moment approach is mostly applicable to weak or insulating magnets, where magnetism is localized.

Modeling Dzyaloshinskii-Moriya Interaction at Transition Metal Interfaces: Constrained Moment versus Generalized Bloch Theorem

KAUST Repository

Dong, Yao-Jun; Belabbes, Abderrezak; Manchon, Aurelien

2017-01-01

Dzyaloshinskii-Moriya interaction (DMI) at Pt/Co interfaces is investigated theoretically using two different first principles methods. The first one uses the constrained moment method to build a spin spiral in real space, while the second method uses the generalized Bloch theorem approach to construct a spin spiral in reciprocal space. We show that although the two methods produce an overall similar total DMI energy, the dependence of DMI as a function of the spin spiral wavelength is dramatically different. We suggest that long-range magnetic interactions, that determine itinerant magnetism in transition metals, are responsible for this discrepancy. We conclude that the generalized Bloch theorem approach is more adapted to model DMI in transition metal systems, where magnetism is delocalized, while the constrained moment approach is mostly applicable to weak or insulating magnets, where magnetism is localized.

Chemistry and physics at liquid alkali metal/solid metal interfaces

International Nuclear Information System (INIS)

Barker, M.G.

1977-01-01

This paper describes the chemistry of processes which take place at the interface between liquid alkali metals and solid metal surfaces. A brief review of wetting data for liquid sodium is given and the significance of critical wetting temperatures discussed on the basis of an oxide-film reduction mechanism. The reactions of metal oxides with liquid metals are outlined and a correlation with wetting data established. The transfer of dissolved species from the liquid metal across the interface to form solid phases on the solid metal surface is well recognised. The principal features of such processes are described and a simple thermodynamic explanation is outlined. The reverse process, the removal of solid material into solution, is also considered. (author)

Robust band gap and half-metallicity in graphene with triangular perforations

DEFF Research Database (Denmark)

Gregersen, Søren Schou; Power, Stephen; Jauho, Antti-Pekka

2016-01-01

. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy...... disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag......, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications....

The molecule-metal interface

CERN Document Server

Koch, Norbert; Wee, Andrew Thye Shen

2013-01-01

Reviewing recent progress in the fundamental understanding of the molecule-metal interface, this useful addition to the literature focuses on experimental studies and introduces the latest analytical techniques as applied to this interface.The first part covers basic theory and initial principle studies, while the second part introduces readers to photoemission, STM, and synchrotron techniques to examine the atomic structure of the interfaces. The third part presents photoelectron spectroscopy, high-resolution UV photoelectron spectroscopy and electron spin resonance to study the electroni

Metal induced gap states at alkali halide/metal interface

International Nuclear Information System (INIS)

Kiguchi, Manabu; Yoshikawa, Genki; Ikeda, Susumu; Saiki, Koichiro

2004-01-01

The electronic state of a KCl/Cu(0 0 1) interface was investigated using the Cl K-edge near-edge X-ray absorption fine structure (NEXAFS). A pre-peak observed on the bulk edge onset of thin KCl films has a similar feature to the peak at a LiCl/Cu(0 0 1) interface, which originates from the metal induced gap state (MIGS). The present result indicates that the MIGS is formed universally at alkali halide/metal interfaces. The decay length of MIGS to an insulator differs from each other, mainly due to the difference in the band gap energy of alkali halide

First-principles study on half-metallic ferromagnetic properties of Zn{sub 1-x}V{sub x}Se ternary alloys

Energy Technology Data Exchange (ETDEWEB)

Khatta, Swati; Tripathi, S.K.; Prakash, Satya [Panjab University, Central of Advanced Study in Physics, Department of Physics, Chandigarh (India)

2017-09-15

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn{sub 1-x}V{sub x}Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction. (orig.)

Promising half-metallicity in ductile NbF3: a first-principles prediction.

Science.gov (United States)

Yang, Bo; Wang, Junru; Liu, Xiaobiao; Zhao, Mingwen

2018-02-14

Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF 3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF 3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (T C = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF 3 . The NbOF 2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.

Electronic and magnetic properties of the Co{sub 2}MnAl/Au interface: Relevance of the Heusler alloy termination

Energy Technology Data Exchange (ETDEWEB)

Makinistian, L., E-mail: lmakinistian@santafe-conicet.gov.ar [Instituto de Física del Litoral (CONICET-UNL), Güemes 3450, 3000 Santa Fe (Argentina); Facultad de Ingeniería, Universidad Nacional de Entre Ríos, 3101 Oro Verde (Argentina); Albanesi, E.A. [Instituto de Física del Litoral (CONICET-UNL), Güemes 3450, 3000 Santa Fe (Argentina); Facultad de Ingeniería, Universidad Nacional de Entre Ríos, 3101 Oro Verde (Argentina)

2015-07-01

We present ab initio calculations of electronic and magnetic properties of the ferromagnetic metal/normal metal (F/N) interface of the Heusler alloy Co{sub 2}MnAl and gold. Two structural models are implemented: one with the ferromagnet slab terminated in a pure cobalt plane (“Co{sub 2}-t”), and the other with it terminated with a plane of MnAl (“MnAl-t”). The relaxed optimum distance between the slabs is determined for the two models before densities of states, magnetic moments, and the electric potential are resolved and analyzed layer by layer through the interface. Complementary, calculations for the free surfaces of gold and the Heusler alloy (for both models, Co{sub 2}-t and MnAl-t) are performed for a better interpretation of the physics of the interface. We predict important differences between the two models, suggesting that both terminations are to be expected to display sensibly different spin injection performances. - Highlights: • Ab initio electronic and magnetic properties of the interface Co{sub 2}MnAl/Au. • Two terminations were studied: Co{sub 2} and MnAl terminated. • The termination of the Heusler alloy sensibly determines the interface properties. • The Co{sub 2} terminated interface displays a higher spin polarization.

Prediction of half-metallic properties in TlCrS{sub 2} and TlCrSe{sub 2} based on density functional theory

Energy Technology Data Exchange (ETDEWEB)

Hashimzade, F.M.; Huseinova, D.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Jahangirli, Z.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Institute of Radiation Problems, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Mehdiyev, B.H., E-mail: bachschi@yahoo.de [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan)

2017-08-01

Highlights: • Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). • Total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS2 and TlCrSSe, while total magnetic moment TlCrSe2 decreases with increasing volume, approaching to integer value 3 μB. • The states at the Fermi level in the case of spin-up channel consist of a hybridization of p-states of the atom S(Se) with d-states of Cr. - Abstract: Half-metallic properties of TlCrS{sub 2}, TlCrSe{sub 2} and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). The results of calculations show that TlCrS{sub 2} and TlCrSSe are half-metals with energy gap (E{sub g}) ∼0.12 eV for spin-down channel. Strong hybridization of p-state of chalchogen and d-state of Cr leads to bonding and antibonding states and subsequently to the appearance of a gap in spin-down channel of TlCrS{sub 2} and TlCrSSe. In the case of TlCrSe{sub 2}, there is a partial hybridization and p-state is partially present in the DOS at Fermi level making this compound nearly half-metallic. The present calculations revealed that total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS{sub 2} and TlCrSSe, while total magnetic moment of TlCrSe{sub 2} decreases with increasing volume approaching to integer value 3 μB.

Spin wave propagation detected over 100 μm in half-metallic Heusler alloy Co2MnSi

Science.gov (United States)

Stückler, Tobias; Liu, Chuanpu; Yu, Haiming; Heimbach, Florian; Chen, Jilei; Hu, Junfeng; Tu, Sa; Alam, Md. Shah; Zhang, Jianyu; Zhang, Youguang; Farrell, Ian L.; Emeny, Chrissy; Granville, Simon; Liao, Zhi-Min; Yu, Dapeng; Zhao, Weisheng

2018-03-01

The field of magnon spintronics offers a charge current free way of information transportation by using spin waves (SWs). Compared to forward volume spin waves for example, Damon-Eshbach (DE) SWs need a relatively weak external magnetic field which is suitable for small spintronic devices. In this work we study DE SWs in Co2MnSi, a half-metallic Heusler alloy with significant potential for magnonics. Thin films have been produced by pulsed laser deposition. Integrated coplanar waveguide (CPW) antennas with different distances between emitter and detection antenna have been prepared on a Co2MnSi film. We used a vector network analyzer to measure spin wave reflection and transmission. We observe spin wave propagation up to 100 μm, a new record for half-metallic Heusler thin films.

Half metallic ferromagnetism in tri-layered perovskites Sr{sub 4}T{sub 3}O{sub 10}(T = Co, Rh)

Energy Technology Data Exchange (ETDEWEB)

Ghimire, Madhav Prasad, E-mail: ghimire.mpg@gmail.com [Faculty of Science, Nepal Academy of Science and Technology, P. O. Box 3323, Khumaltar, Lalitpur (Nepal); International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044 (Japan); Thapa, R. K.; Sandeep [Department of Physics, Mizoram University, Aizawl 796-004 (India); Rai, D. P. [Department of Physics, Pachhunga University College, Aizawl 796-001 (India); Sinha, T. P. [Department of Physics, Bose Institute, Kolkata 700-009 (India); Hu, Xiao [International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044 (Japan)

2015-02-14

First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr{sub 4}Rh{sub 3}O{sub 10}, a member of the Ruddlesden-Popper series. Based on the DFT calculations taking into account the co-operative effect of Coulomb interaction (U) and spin-orbit couplings (SOC), Sr{sub 4}Rh{sub 3}O{sub 10} is found to be a half metallic ferromagnet (HMF) with total magnetic moment μ{sub tot} = 12 μ{sub B} per unit cell. The material has almost 100% spin-polarization at the Fermi level despite of sizable SOC. Replacement of Rh atom by the isovalent Co atom is considered. Upon full-replacement of Co, a low-spin to intermediate spin transition happens resulting in a HMF state with the total magnetic moment three-time larger (i.e., μ{sub tot} = 36 μ{sub B} per unit cell), compared to Sr{sub 4}Rh{sub 3}O{sub 10}. We propose Sr{sub 4}Rh{sub 3}O{sub 10} and Sr{sub 4}Co{sub 3}O{sub 10} as candidates of half metals.

Nondegenerate valleys in the half-metallic ferromagnet Fe/WS 2

Science.gov (United States)

Messaoudi, Omar; Ibañez-Azpiroz, Julen; Bouzar, Hamid; Lounis, Samir

2018-01-01

We present a first-principles investigation of the electronic properties of monolayer WS2 coated with an overlayer of Fe. Our ab initio calculations reveal that the system is a half-metallic ferromagnet with a gap of ˜1 eV for the majority spin channel. Furthermore, the combined effect of time-reversal symmetry breaking due to the magnetic Fe overlayer and the large spin-orbit coupling induced by W gives rise to nondegenerate K and K' valleys. This has a tremendous impact on the excited-state properties induced by externally applied circularly polarized light. Our analysis demonstrates that the latter induces a singular hot-spot structure of the transition probability around the K and K' valleys for right and left circular polarization, respectively. We trace back the emergence of this remarkable effect to the strong momentum dependent spin-noncollinearity of the valence band involved. As a main consequence, a strong valley-selective magnetic circular dichroism is obtained, making this system a prime candidate for spintronics and photonics applications.

Excited eigenmodes in magnetic vortex states of soft magnetic half-spheres and spherical caps

Energy Technology Data Exchange (ETDEWEB)

Yoo, Myoung-Woo; Lee, Jae-Hyeok; Kim, Sang-Koog, E-mail: sangkoog@snu.ac.kr [National Creative Research Initiative Center for Spin Dynamics and Spin-Wave Devices, Nanospinics Laboratory, Research Institute of Advanced Materials, Department of Materials Science and Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of)

2014-12-14

We studied the magnetization dynamics of excitation modes in special geometrical confinements of soft magnetic half-spheres and spherical caps in magnetic vortex states using finite-element micromagnetic numerical calculations. We found additional fine features of the zeroth- and first-order gyrotropic modes and asymmetric m = +1 and m = −1 azimuthal spin-wave modes, which detailed information is unobtainable from two-dimensional mesh-cell based numerical calculations. Moreover, we examined the perpendicular bias field dependence of the excited eigenmodes, which data provide for an efficient means of control over the excited modes. Such numerical calculations offer additional details or new underlying physics on dynamic features in arbitrary-shape magnetic nano-elements such as half-spheres and spherical caps in magnetic vortex states.

Oxide surfaces and metal/oxide interfaces studied by grazing incidence X-ray scattering

Science.gov (United States)

Renaud, Gilles

important physical properties such as superconductivity or magnetism is also briefly reviewed. The strengths and limitations of the technique, such as the need for single crystals and surfaces of high crystalline quality are discussed. Finally, an outlook of future prospects in the field is given, such as the study of more complex oxide surfaces, vicinal surfaces, reactive metal/oxide interfaces, metal oxidation processes, the use of surfactants to promote wetting of a metal deposited on an oxide surface or the study of oxide/liquid interfaces in a non-UHV environment.

Dynamic analysis on magnetic fluid interface validated by physical laws

Energy Technology Data Exchange (ETDEWEB)

Mizuta, Yo, E-mail: yomizuta@eng.hokudai.ac.jp

2017-06-01

Numerical analyses of magnetic fluid especially for fast phenomena such as the transition among interface profiles require rigorous as well as efficient method under arbitrary interface profiles and applied magnetic field distributions. Preceded by the magnetic analysis for this purpose, the present research has attempted to investigate interface dynamic phenomena. As an example of these phenomena, this paper shows the wavenumber spectrum of the interface profile and the sum of interface stresses changing in time, since the change of the balance among the interface stresses causing the transition can be observed conveniently. As time advances, wavenumber components increase due to the nonlinear interaction of waves. It is further argued that such analyses should be validated by the law of conservation of energy, the relation between the interface energy density and the interface stress, and the magnetic laws. - Highlights: • Numerical analysis for dynamic interface phenomena of magnetic fluid is attempted. • This analysis intends fast processes during transition of interface profile. • Wavenumber spectra of interface elevation and sum of stresses are shown. • Under magnetic field close to transition, components increase drastically in time. • Validation rules by physical laws of energy and magnetic field are shown.

Ultrathin Interface Regime of Core-Shell Magnetic Nanoparticles for Effective Magnetism Tailoring.

Science.gov (United States)

Moon, Seung Ho; Noh, Seung-Hyun; Lee, Jae-Hyun; Shin, Tae-Hyun; Lim, Yongjun; Cheon, Jinwoo

2017-02-08

The magnetic exchange coupling interaction between hard and soft magnetic phases has been important for tailoring nanoscale magnetism, but spin interactions at the core-shell interface have not been well studied. Here, we systematically investigated a new interface phenomenon termed enhanced spin canting (ESC), which is operative when the shell thickness becomes ultrathin, a few atomic layers, and exhibits a large enhancement of magnetic coercivity (H C ). We found that ESC arises not from the typical hard-soft exchange coupling but rather from the large magnetic surface anisotropy (K S ) of the ultrathin interface. Due to this large increase in magnetism, ultrathin core-shell nanoparticles overreach the theoretical limit of magnetic energy product ((BH) max ) and exhibit one of the largest values of specific loss power (SLP), which testifies to their potential capability as an effective mediator of magnetic energy conversion.

Anomalous magnetic behavior at the graphene/Co interface

Energy Technology Data Exchange (ETDEWEB)

Mandal, Sumit; Saha, Shyamal K., E-mail: cnssks@iacs.res.in [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

2014-07-14

An intensive theoretical study on the interaction between graphene and transition metal atom has been carried out; however, its experimental verification is still lacking. To explore the theoretical prediction of antiferromagnetic coupling due to charge transfer between graphene and cobalt, epitaxial layer of cobalt is grown on graphene surface. Predicted antiferromagnetic interaction with Neel temperature (T{sub N} ∼ 32 K) which anomalously shifts to higher temperature (34 K) and becomes more prominent under application of magnetic field of 1 T is reported. Lowering of magnetoresistance as a consequence of this antiferromagnetic coupling at the interface is also observed.

Streaming flows produced by oscillating interface of magnetic fluid adsorbed on a permanent magnet in alternating magnetic field

Science.gov (United States)

Sudo, S.; Ito, M.; Ishimoto, Y.; Nix, S.

2017-04-01

This paper describes microstreaming flows generated by oscillating interface of magnetic fluid adsorbed on a circular cylindrical permanent magnet in alternating magnetic field. The interface of magnetic fluid adsorbed on the NdFeB magnet responds to the external alternating magnetic flied as harmonic oscillation. The directions of alternating magnetic field are parallel and antiparallel to the magnetic field of permanent magnet. The oscillation of magnetic fluid interface generates streaming flow around the magnet-magnetic fluid element in water. Microstreaming flows are observed with a high-speed video camera analysis system. The flow pattern generated by magnetic fluid motion depends on the Keulegan-Carpenter number and the Reynolds number.

Metal-dielectric interfaces in gigascale electronics thermal and electrical stability

CERN Document Server

He, Ming

2012-01-01

Metal-dielectric interfaces are ubiquitous in modern electronics. As advanced gigascale electronic devices continue to shrink, the stability of these interfaces is becoming an increasingly important issue that has a profound impact on the operational reliability of these devices. In this book, the authors present the basic science underlying  the thermal and electrical stability of metal-dielectric interfaces and its relationship to the operation of advanced interconnect systems in gigascale electronics. Interface phenomena, including chemical reactions between metals and dielectrics, metallic-atom diffusion, and ion drift, are discussed based on fundamental physical and chemical principles. Schematic diagrams are provided throughout the book to illustrate  interface phenomena and the principles that govern them. Metal-Dielectric Interfaces in Gigascale Electronics  provides a unifying approach to the diverse and sometimes contradictory test results that are reported in the literature on metal-dielectric i...

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.

Interface-induced phenomena in magnetism

NARCIS (Netherlands)

Hellman, Frances; Hoffmann, A.; Tserkovnyak, Yaroslav; Beach, Geoffrey S.D.; Fullerton, Eric E.; Leighton, Chris; Macdonald, Allan H.; Ralph, Daniel C.; Arena, Dario A.; Dürr, Hermann A.; Fischer, Peter; Grollier, Julie; Heremans, Joseph P.; Jungwirth, Tomas; Kimel, Alexey V.; Koopmans, B.; Krivorotov, Ilya N.; May, Steven J.; Petford-Long, Amanda K.; Rondinelli, James M.; Samarth, Nitin; Schuller, Ivan K.; Slavin, Andrei N.; Stiles, Mark D.; Tchernyshyov, Oleg; Thiaville, André; Zink, Barry L.

2017-01-01

This article reviews static and dynamic interfacial effects in magnetism, focusing on interfacially driven magnetic effects and phenomena associated with spin-orbit coupling and intrinsic symmetry breaking at interfaces. It provides a historical background and literature survey, but focuses on

Effect of magnetic fullerene on magnetization reversal created at the Fe/C60 interface.

Science.gov (United States)

Mallik, Srijani; Mattauch, Stefan; Dalai, Manas Kumar; Brückel, Thomas; Bedanta, Subhankar

2018-04-03

Probing the hybridized magnetic interface between organic semiconductor (OSC) and ferromagnetic (FM) layers has drawn significant attention in recent years because of their potential in spintronic applications. Recent studies demonstrate various aspects of organic spintronics such as magnetoresistance, induced interface moment etc. However, not much work has been performed to investigate the implications of such OSC/FM interfaces on the magnetization reversal and domain structure which are the utmost requirements for any applications. Here, we show that non-magnetic Fullerene can obtain non-negligible magnetic moment at the interface of Fe(15 nm)/C 60 (40 nm) bilayer. This leads to substantial effect on both the magnetic domain structure as well as the magnetization reversal when compared to a single layer of Fe(15 nm). This is corroborated by the polarized neutron reflectivity (PNR) data which indicates presence of hybridization at the interface by the reduction of magnetic moment in Fe. Afterwards, upto 1.9 nm of C 60 near the interface exhibits magnetic moment. From the PNR measurements it was found that the magnetic C 60 layer prefers to be aligned anti-parallel with the Fe layer at the remanant state. The later observation has been confirmed by domain imaging via magneto-optic Kerr microscopy.

Point defect stability in a semicoherent metallic interface

Science.gov (United States)

González, C.; Iglesias, R.; Demkowicz, M. J.

2015-02-01

We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the first attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials.

Graphene-ferromagnet interfaces: hybridization, magnetization and charge transfer.

Science.gov (United States)

Abtew, Tesfaye; Shih, Bi-Ching; Banerjee, Sarbajit; Zhang, Peihong

2013-03-07

Electronic and magnetic properties of graphene-ferromagnet interfaces are investigated using first-principles electronic structure methods in which a single layer graphene is adsorbed on Ni(111) and Co(111) surfaces. Due to the symmetry matching and orbital overlap, the hybridization between graphene pπ and Ni (or Co) d(z(2)) states is very strong. This pd hybridization, which is both spin and k dependent, greatly affects the electronic and magnetic properties of the interface, resulting in a significantly reduced (by about 20% for Ni and 10% for Co) local magnetic moment of the top ferromagnetic layer at the interface and an induced spin polarization on the graphene layer. The calculated induced magnetic moment on the graphene layer agrees well with a recent experiment. In addition, a substantial charge transfer across the graphene-ferromagnet interfaces is observed. We also investigate the effects of thickness of the ferromagnet slab on the calculated electronic and magnetic properties of the interface. The strength of the pd hybridization and the thickness-dependent interfacial properties may be exploited to design structures with desirable magnetic and transport properties for spintronic applications.

Propagation of waves at the loosely bonded interface of two porous elastic half-spaces

International Nuclear Information System (INIS)

Tajuddin, M.

1993-10-01

Employing Biot's theory for wave propagation in porous solids, the propagation of waves at the loosely bonded interface between two poroelastic half-spaces is examined theoretically. The analogous study of Stoneley waves for smooth interface and bonded interface form a limiting case. The results due to classical theory are shown as a special case. (author). 13 refs

Two-order parameters theory of the metal-insulator phase transition kinetics in the magnetic field

Science.gov (United States)

Dubovskii, L. B.

2018-05-01

The metal-insulator phase transition is considered within the framework of the Ginzburg-Landau approach for the phase transition described with two coupled order parameters. One of the order parameters is the mass density which variation is responsible for the origin of nonzero overlapping of the two different electron bands and the appearance of free electron carriers. This transition is assumed to be a first-order phase one. The free electron carriers are described with the vector-function representing the second-order parameter responsible for the continuous phase transition. This order parameter determines mostly the physical properties of the metal-insulator transition and leads to a singularity of the surface tension at the metal-insulator interface. The magnetic field is involved into the consideration of the system. The magnetic field leads to new singularities of the surface tension at the metal-insulator interface and results in a drastic variation of the phase transition kinetics. A strong singularity in the surface tension results from the Landau diamagnetism and determines anomalous features of the metal-insulator transition kinetics.

Metal-semiconductor interface in extreme temperature conditions

International Nuclear Information System (INIS)

Bulat, L.P.; Erofeeva, I.A.; Vorobiev, Yu.V.; Gonzalez-Hernandez, J.

2008-01-01

We present an investigation of electrons' and phonons' temperatures in the volume of a semiconductor (or metal) sample and at the interface between metal and semiconductor. Two types of mismatch between electrons' and phonons' temperatures take place: at metal-semiconductor interfaces and in the volume of the sample. The temperature mismatch leads to nonlinear terms in expressions for heat and electricity transport. The nonlinear effects should be taken into consideration in the study of electrical and heat transport in composites and in electronic chips

Numerical Simulation of Multiphase Magnetohydrodynamic Flow and Deformation of Electrolyte-Metal Interface in Aluminum Electrolysis Cells

Science.gov (United States)

Hua, Jinsong; Rudshaug, Magne; Droste, Christian; Jorgensen, Robert; Giskeodegard, Nils-Haavard

2018-06-01

A computational fluid dynamics based multiphase magnetohydrodynamic (MHD) flow model for simulating the melt flow and bath-metal interface deformation in realistic aluminum reduction cells is presented. The model accounts for the complex physics of the MHD problem in aluminum reduction cells by coupling two immiscible fluids, electromagnetic field, Lorentz force, flow turbulence, and complex cell geometry with large length scale. Especially, the deformation of bath-metal interface is tracked directly in the simulation, and the condition of constant anode-cathode distance (ACD) is maintained by moving anode bottom dynamically with the deforming bath-metal interface. The metal pad deformation and melt flow predicted by the current model are compared to the predictions using a simplified model where the bath-metal interface is assumed flat. The effects of the induced electric current due to fluid flow and the magnetic field due to the interior cell current on the metal pad deformation and melt flow are investigated. The presented model extends the conventional simplified box model by including detailed cell geometry such as the ledge profile and all channels (side, central, and cross-channels). The simulations show the model sensitivity to different side ledge profiles and the cross-channel width by comparing the predicted melt flow and metal pad heaving. In addition, the model dependencies upon the reduction cell operation conditions such as ACD, current distribution on cathode surface and open/closed channel top, are discussed.

Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation

Energy Technology Data Exchange (ETDEWEB)

Jaiswal, Neeraj K., E-mail: neerajkjaiswal@gmail.com [Discipline of Physics, Indian Institute of Information Technology Design & Manufacturing, Jabalpur 482005 (India); Tyagi, Neha [Department of Applied Physics, Delhi Technological University, Delhi 110042 (India); Kumar, Amit [Discipline of Physics, Indian Institute of Information Technology Design & Manufacturing, Jabalpur 482005 (India); Srivastava, Pankaj [Nanomaterials Research Group, ABV-Indian Institute of Information Technology & Management, Gwalior 474015 (India)

2017-02-28

Highlights: • F passivated zigzag graphene nanoribbon (F-ZGNR) are more favorable than pristine ones. • External electric field induces half metallicity in F-ZGNR. • The observed half metallicity is independent of ribbon widths. • Enhanced stability makes F-ZGNR preferable over pristine ribbon. - Abstract: Half metals are the primary ingredients for the realization of novel spintronic devices. In the present work, by employing density functional theory based first-principles calculation, we predict half metallic behavior in fluorine passivated zigzag graphene nanoribbons (F-ZGNR). Four different structures have been investigated viz. one edge F passivated ZGNR (F-ZGNR-1), both edges F passivated ZGNR (F-ZGNR-2), F passivation on alternate sites in first configuration (alt-1) and F passivation on alternate sites in second configuration (alt-2). Interestingly, it is noticed that F passivation is analogous to H passivation (pristine), however, F-ZGNR are reckoned energetically more stable than pristine ones. An spin induced band gap is noticed for all F-ZGNR irrespective of their widths although its magnitude is slightly less than the pristine counterparts. With an external transverse electric field, ribbons undergo semiconducting to half metallic transformation. The observed half metallic character with enhanced stability present F-ZGNR as a better candidate than pristine ZGNR towards the realization of upcoming spintronic devices.

A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn{sub 2}ZnMg inverse Heusler compound

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaotian [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Cheng, Zhenxiang, E-mail: cheng@uow.edu.au [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Khenata, Rabah [Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); Rozale, Habib [Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès (Algeria); Wang, Jianli [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Wang, Liying; Guo, Ruikang [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Liu, Guodong, E-mail: gdliu1978@126.com [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2017-02-01

Recently, spin-gapless semiconductors (SGSs) and half-metallic materials (HMMs) have received considerable interest in the fields of materials sciences and solid-state physics because they can provide a high degree of spin polarization in electron transport. The results on band structure calculations reveal that the metallic fully-compensated ferrimagnet (M-FCF) Mn{sub 2}ZnMg becomes half-metallic fully-compensated ferrimagnet (HM-FCF), fully-compensated ferrimagnetic semiconductor (FCF-S) and fully-compensated ferrimagnetic spin-gapless semiconductor (FCF-SGS) if the uniform strain applied. However, the metallic fully-compensated ferrimagnetism property of the Mn{sub 2}ZnMg is robust to the tetragonalization. The structure stability based on the calculations of the cohesion energy and the formation energy of this compound has been tested. Furthermore, a magnetic state transition from antiferromagentic (AFM) state to non-magnetic (NM) state can be observed at the lattice constant of 5.20 Å. - Highlights: • Mn{sub 2}ZnMg is a M-FCF at its equilibrium lattice constant. • We study the effect of uniform strain on the physical nature transition of Mn{sub 2}ZnMg. • The M-FCF property of the Mn{sub 2}ZnMg is robust to the tetragonalization. • A magnetic phase transition occurs at 5.20 Å.

Quasiclassical Theory of Spin Imbalance in a Normal Metal-Superconductor Heterostructure with a Spin-Active Interface

International Nuclear Information System (INIS)

Shevtsov, O; Löfwander, T

2014-01-01

Non-equilibrium phenomena in superconductors have attracted much attention since the first experiments on charge imbalance in the early 1970's. Nowadays a new promising line of research lies at an intersection between superconductivity and spintronics. Here we develop a quasiclassical theory of a single junction between a normal metal and a superconductor with a spin-active interface at finite bias voltages. Due to spin-mixing and spin-filtering effects of the interface a non-equilibrium magnetization (or spin imbalance) is induced at the superconducting side of the junction, which relaxes to zero in the bulk. A peculiar feature of the system is the presence of interface-induced Andreev bound states, which influence the magnitude and the decay length of spin imbalance. Recent experiments on spin and charge density separation in superconducting wires required external magnetic field for observing a spin signal via non-local measurements. Here, we propose an alternative way to observe spin imbalance without applying magnetic field

Magnetism at the Interface of Magnetic Oxide and Nonmagnetic Semiconductor Quantum Dots.

Science.gov (United States)

Saha, Avijit; Viswanatha, Ranjani

2017-03-28

Engineering interfaces specifically in quantum dot (QD) heterostructures provide several prospects for developing multifunctional building block materials. Precise control over internal structure by chemical synthesis offers a combination of different properties in QDs and allows us to study their fundamental properties, depending on their structure. Herein, we studied the interface of magnetic/nonmagnetic Fe 3 O 4 /CdS QD heterostructures. In this work, we demonstrate the decrease in the size of the magnetic core due to annealing at high temperature by the decrease in saturation magnetization and blocking temperature. Furthermore, surprisingly, in a prominently optically active and magnetically inactive material such as CdS, we observe the presence of substantial exchange bias in spite of the nonmagnetic nature of CdS QDs. The presence of exchange bias was proven by the increase in magnetic anisotropy as well as the presence of exchange bias field (H E ) during the field-cooled magnetic measurements. This exchange coupling was eventually traced to the in situ formation of a thin antiferromagnetic FeS layer at the interface. This is verified by the study of Fe local structure using X-ray absorption fine structure spectroscopy, demonstrating the importance of interface engineering in QDs.

Metal/silicon Interfaces and Their Oxidation Behavior - Photoemission Spectroscopy Analysis.

Science.gov (United States)

Yeh, Jyh-Jye

Synchrotron radiation photoemission spectroscopy was used to study Ni/Si and Au/Si interface properties on the atomic scale at room temperature, after high temperature annealing and after oxygen exposures. Room temperature studies of metal/Si interfaces provide background for an understanding of the interface structure after elevated temperature annealing. Oxidation studies of Si surfaces covered with metal overlayers yield insight about the effect of metal atoms in the Si oxidation mechanisms and are useful in the identification of subtle differences in bonding relations between atoms at the metal/Si interfaces. Core level and valence band spectra with variable surface sensitivities were used to study the interactions between metal, Si, and oxygen for metal coverages and oxide thickness in the monolayer region. Interface morphology at the initial stage of metal/Si interface formation and after oxidation was modeled on the basis of the evolutions of metal and Si signals at different probing depths in the photoemission experiment. Both Ni/Si and Au/Si interfaces formed at room temperature have a diffusive region at the interface. This is composed of a layer of metal-Si alloy, formed by Si outdiffusion into the metal overlayer, above a layer of interstitial metal atoms in the Si substrate. Different atomic structures of these two regions at Ni/Si interface can account for the two different growth orientations of epitaxial Ni disilicides on the Si(111) surface after thermal annealing. Annealing the Au/Si interface at high temperature depletes all the Au atoms except for one monolayer of Au on the Si(111) surface. These phenomena are attributed to differences in the metal-Si chemical bonding relations associated with specific atomic structures. After oxygen exposures, both the Ni disilicide surface and Au covered Si surfaces (with different coverages and surface orderings) show silicon in higher oxidation states, in comparison to oxidized silicon on a clean surface

First-principles modeling of magnetic misfit interfaces

KAUST Repository

Grytsiuk, Sergii

2013-08-16

We investigate the structural and magnetic properties of interfaces with large lattice mismatch, choosing Pt/Co and Au/Co as prototypes. For our first-principles calculations, we reduce the lattice mismatch to 0.2% by constructing Moiré supercells. Our results show that the roughness and atomic density, and thus the magnetic properties, depend strongly on the substrate and thickness of the Co slab. An increasing thickness leads to the formation of a Co transition layer at the interface, especially for Pt/Co due to strong Pt-Co interaction. A Moiré supercell with a transition layer is found to reproduce the main experimental findings and thus turns out to be the appropriate model for simulating magnetic misfit interfaces.

First-principles modeling of magnetic misfit interfaces

KAUST Repository

Grytsyuk, Sergiy; Schwingenschlö gl, Udo

2013-01-01

We investigate the structural and magnetic properties of interfaces with large lattice mismatch, choosing Pt/Co and Au/Co as prototypes. For our first-principles calculations, we reduce the lattice mismatch to 0.2% by constructing Moiré supercells. Our results show that the roughness and atomic density, and thus the magnetic properties, depend strongly on the substrate and thickness of the Co slab. An increasing thickness leads to the formation of a Co transition layer at the interface, especially for Pt/Co due to strong Pt-Co interaction. A Moiré supercell with a transition layer is found to reproduce the main experimental findings and thus turns out to be the appropriate model for simulating magnetic misfit interfaces.

Half-metallic antiferromagnetism in double perovskite BiPbCrCuO6

International Nuclear Information System (INIS)

Weng, Ke-Chuan; Wang, Y. K.

2015-01-01

The electronic structure and magnetic properties of BiPbCrCuO 6 double perovskite are investigated based on first-principles density functional calculations with generalized gradient approximation (GGA) and GGA incorporated with Coulomb correlation interaction U (GGA + U). The results suggest the half-metallic (HM) and antiferromagnetic (AFM) properties of BiPbCrCuO 6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr 5+ (t 2g 1 ↓) and Cu 2+ (t 2g 3 ↑t 2g 3 ↓e g 2 ↑e g ↓) via the intermediate O 2− (2s 2 2p 6 ) ion

Liquid-liquid phase separation and cluster formation at deposition of metals under inhomogeneous magnetic field

Science.gov (United States)

Gorobets, O. Yu; Gorobets, Yu I.; Rospotniuk, V. P.; Grebinaha, V. I.; Kyba, A. A.

2017-10-01

The formation and dynamic of expansion and deformation of the liquid-liquid interface of an electrolyte at deposition of metals at the surface of the magnetized steel ball is considered in this paper. The electrochemical processes were investigated in an external magnetic field directed at an arbitrary angle to the force of gravity. These processes are accompanied by the formation of effectively paramagnetic clusters of electrochemical products - magnions. Tyndall effect was used for detection of the presence of magnions near the magnetized steel electrode in a solution. The shape of the interface separating the regions with different concentration of magnions, i.e. different magnetic susceptibilities, was described theoretically based on the equation of hydrostatic equilibrium which takes into account magnetic, hydrostatic and osmotic pressures.

A unique metal-semiconductor interface and resultant electron transfer phenomenon

OpenAIRE

Taft, S. L.

2012-01-01

An unusual electron transfer phenomenon has been identified from an n-type semiconductor to Schottky metal particles, the result of a unique metal semiconductor interface that results when the metal particles are grown from the semiconductor substrate. The unique interface acts as a one-way (rectifying) open gateway and was first identified in reduced rutile polycrystalline titanium dioxide (an n-type semiconductor) to Group VIII (noble) metal particles. The interface significantly affects th...

Magnetic Weyl Semimetal in Quasi Two-dimensional Half Metallic Co$_3$Sn$_2$Se$_2$

OpenAIRE

Xu, Qiunan; Liu, Enke; Shi, Wujun; Muechler, Lukas; Felser, Claudia; Sun, Yan

2017-01-01

We have found a ferromagnetic Weyl semimetal (WSM) in half metallic Co$_3$Sn$_2$Se$_2$. The three pairs of Weyl points near Fermi level (E$_F$) are derived from nodal lines gapped by spin-orbit coupling (SOC). Though the Weyl points are 0.11 eV above the charge neutral point, Fermi arc related states in the cleaved surface can range from E$_F$ -0.15 to E$_F$ +0.11 eV in energy space, due to the surface bands dispersion. Hence, Weyl points related physics should be detected by surface measurem...

The half-metallic ferromagnet NiMnSb a positron-annihilation study

International Nuclear Information System (INIS)

Hanssen, K.E.H.M.

1988-01-01

The electronic structure of NiMnSb is investigated by means of spin-polarized measurements of the angular correlation of annihilation radiation. NiMnSb is predicted to be a half metallic ferromagnet: the electrons of one spin direction are metallic, whereas the electrons of the opposite spin direction are semiconducting. The key question underlying this thesis was whether this is indeed true. After a general introduction the angular correlation set-up is described. The measurements are performed in a two-dimensional geometry, so that both angles in the angular correlation could be resolved. The measured distributions correspond to once-integrated two-photon momentum densities. By making use of the inherent partial polarization of the position beam and by aligning the electron-spin populations in the sample by means of an external magnetic field spin-polarized results can be obtained. After a short summary of the treatment of the (raw) angular-correlation data. The application of the Knorringa-Kohn-Rostoker (KKR) formalism to the calculation of the two-photon momentum density is discussed. To interpret the NiMnSb data, the electronic structure, the Fermi surface and the two-photon momentum densities have been obtained once integrated along three different directions inimpulse space. The difference distributions show a clear impression of the majority-spin Fermi surface. A good quantitative overall agreement between theory and experiment is established. From this analysis a value for the three-photon difference effect in NiMnSb has been obtained. To test the half-metallic nature of the band structure the experimental distributions are compared with theoretical ones obtained from modelled band structures in which small numbers of electrons near the Fermi level are transported from one spin population to the other. 167 refs.; 27 figs.; 7 tabs

Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band

Science.gov (United States)

Du, Yongping; Liu, Huimei; Xu, Bo; Sheng, Li; Yin, Jiang; Duan, Chun-Gang; Wan, Xiangang

2015-01-01

Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one-dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices. PMID:25747727

Magnons and interface magnetic substructures

International Nuclear Information System (INIS)

Djafari-Rouhani, B.; Dobrzynski, L.

1975-01-01

The localized magnons at an interface between two Heisenberg ferromagnets and the ferromagnetic stability at the interface are studied. The authors consider simple cubic crystals having the same lattice parameter and the same spin value in the fundamental state on each site, but different exchange integrals between first and second nearest neighbours. An interface by coupling two semi-infinite crystals having the same crystallographic surface is defined. The conditions for the existence of localized magnons at (001) interfaces as well as the dispersion curves of localized and resonant magnons in the high symmetry directions of the Brillouin zone are studied. The effect of the interface interactions on these modes is determined. It is shown that magnetic superstructures may exist at (110) interfaces. Such an instability is given by the existence of a soft localized mode at the interface [fr

Strain-tunable half-metallicity in hybrid graphene-hBN monolayer superlattices

International Nuclear Information System (INIS)

Meng, Fanchao; Zhang, Shiqi; Lee, In-Ho; Jun, Sukky; Ciobanu, Cristian V.

2016-01-01

Highlights: • Armchair superlattices have a bandgap modulated by the deformed domain widths. • Strain and domain width lead to novel spin-dependent behavior for zigzag boundaries. • Limits for spin-dependent bandgap and half-metallic behavior have been charted. - Abstract: As research in 2-D materials evolves toward combinations of different materials, interesting electronic and spintronic properties are revealed and may be exploited in future devices. A way to combine materials is the formation of spatially periodic domain boundaries in an atom-thick monolayer: as shown in recent reports, when these domains are made of graphene and hexagonal boron nitride, the resulting superlattice has half-metallic properties in which one spin component is (semi)metallic and the other is semiconductor. We explore here the range of spin-dependent electronic properties that such superlattices can develop for different type of domain boundaries, domain widths, and values of tensile strain applied to the monolayer. We show evidence of an interplay between strain and domain width in determining the electronic properties: while for armchair boundaries the bandgap is the same for both spin components, superlattices with zigzag boundaries exhibit rich spin-dependent behavior, including different bandgaps for each spin component, half-metallicity, and reversal of half-metallicity. These findings can lead to new ways of controlling the spintronic properties in hybrid-domain monolayers, which may be exploited in devices based on 2-D materials.

Photoinduced Spin Disorder in Half-Metal CrO2 films

Institute of Scientific and Technical Information of China (English)

WU Xue-Wei; NIU Dong-Lin; LIU Xiao-Jun

2006-01-01

@@ We investigate the photoinduced effects on the spin state for half-metallic ferromagnet CrO2 (TC～390 K), in which the conducting electrons are totally polarized, by means of the time-resolved pump-probe method at the temperature range from 300K to 470K. A significant negative change △T/T for the transmittance spectrum at 1.55eV under photo-excitation is found. The △T/T value monotonically decreases on approaching to TC from the low temperature side, suggesting a photoinduced spin disorder state. Furthermore, we calculate the saturation magnetization MS of CrO2 in both the ground and photo-excited states by using the local-spin-density approximation plus U (LSDA+U) method, and find a decrease of the MS-value in the photo-excited state. The suppressed MS-value in the photo-excited state is consistent with the experimental data.

First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO

Science.gov (United States)

Berber, Mohamed; Doumi, Bendouma; Mokaddem, Allel; Mogulkoc, Yesim; Sayede, Adlane; Tadjer, Abdelkader

2018-01-01

We have used first-principle methods of density functional theory within the full potential linearized augmented plane wave scheme to investigate the electronic and magnetic properties of cubic rock-salt, SrO, doped with vanadium (V) impurity as Sr1- x V x O at various concentrations, x = 0.25, 0.5, and 0.75. We have found that the ferromagnetic state arrangement of Sr1- x V x O is more stable compared to the anti-ferromagnetic state configuration. The electronic structures have a half-metallic (HM) ferromagnetic (F) behavior for Sr0.75V0.25O and Sr0.5V0.5O. This feature results from the metallic and semiconducting natures of majority-spin and minority-spin bands, respectively. The HMF gap decreases with the increasing concentration of vanadium atoms due to the broadening of 3 d (V) levels in the gap, and hence the Sr0.25V0.75O becomes metallic ferromagnetic. The Sr0.75V0.25O revealed a large HM gap with spin polarization of 100%. The Sr1- x V x O compound at low concentrations seems a better candidate to explore the half-metallicity for practical spintronics applications.

Organic/metal interfaces. Electronic and structural properties

Energy Technology Data Exchange (ETDEWEB)

Duhm, Steffen

2008-07-17

This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

Ab initio calculations of half-metallic ferromagnetism in Cr-doped MgSe and MgTe semiconductors

Energy Technology Data Exchange (ETDEWEB)

Noor, N.A. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Sohaib, M.U. [Lahore Development Authority, 54590 Lahore (Pakistan); Ghulam Abbas, S.M. [Department of Chemistry, University of Agriculture, Faisalabad 38040 (Pakistan); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

2015-01-15

The full-potential linear-augmented-plane-waves plus local-orbitals (FP-LAPW+lo) method has been employed for investigation of half-metallic ferromagnetism in Cr-doped ordered zinc-blende MgSe and MgTe semiconductors. Calculations of exchange and correlation (XC) effects have been carried out using generalized gradient approximation (GGA) and orbital independent modified Becke–Johnson potential coupled with local (spin) density approximation (mBJLDA). The thermodynamic stability of the compounds and their preferred magnetic orders have been analyzed in terms of the heat of formation and minimum total energy difference in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering, respectively. Calculated electronic properties reveal that the Cr-doping induces ferromagnetism in MgSe and MgTe which gives rise to a half-metallic (HM) gap at Fermi level (E{sub F}). Further, the electronic band structure is discussed in terms of s (p)–d exchange constants that are consistent with typical magneto-optical experiment and the behavior of charge spin densities is presented for understanding the bonding nature. Our results demonstrate that the higher effective potential for the spin-down case is responsible for p–d exchange splitting. Total magnetic moment (mainly due to Cr-d states) of these compounds is 4µ{sub B}. Importantly, the electronic properties and HM gap obtained using mBJLDA show remarkable improvement as compared to the results obtained using standard GGA functional. - Highlights: • Spin effect theoretical study on Cr-doped MgSe and MgTe is performed. • Half-metallic ferromagnetism in Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te is established. • Results of WC-GGA and mBJLDA are compared for performance. • HM gaps for Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te show nonlinear variation with x. • Important values of exchange splitting/constants and moments are reported.

Structured light generation by magnetic metamaterial half-wave plates at visible wavelength

Science.gov (United States)

Zeng, Jinwei; Luk, Ting S.; Gao, Jie; Yang, Xiaodong

2017-12-01

Metamaterial or metasurface unit cells functioning as half-wave plates play an essential role for realizing ideal Pancharatnam-Berry phase optical elements capable of tailoring light phase and polarization as desired. Complex light beam manipulation through these metamaterials or metasurfaces unveils new dimensions of light-matter interactions for many advances in diffraction engineering, beam shaping, structuring light, and holography. However, the realization of metamaterial or metasurface half-wave plates in visible spectrum range is still challenging mainly due to its specific requirements of strong phase anisotropy with amplitude isotropy in subwavelength scale. Here, we propose magnetic metamaterial structures which can simultaneously exploit the electric field and magnetic field of light for achieving the nanoscale half-wave plates at visible wavelength. We design and demonstrate the magnetic metamaterial half-wave plates in linear grating patterns with high polarization conversion purity in a deep subwavelength thickness. Then, we characterize the equivalent magnetic metamaterial half-wave plates in cylindrical coordinate as concentric-ring grating patterns, which act like an azimuthal half-wave plate and accordingly exhibit spatially inhomogeneous polarization and phase manipulations including spin-to-orbital angular momentum conversion and vector beam generation. Our results show potentials for realizing on-chip beam converters, compact holograms, and many other metamaterial devices for structured light beam generation, polarization control, and wavefront manipulation.

Magnetic susceptibility of 244Cm metal and 249Cf metal

International Nuclear Information System (INIS)

Fujita, D.K.; Parsons, T.C.; Edelstein, N.; Noe, M.; Peterson, J.R.

1975-07-01

The first magnetic susceptibility measurements made on the expanded fcc phase of 249 Cf metal are reported. Further measurements are needed on other Cf metal phases. Another measurement of the magnetic susceptibility of 244 Cm metal in a limited temperature range has been reported. The result does not agree with previously reported values. Further work is continuing on the synthesis of 244 Cm metal and 248 Cm metal and magnetic measurements on these samples. (auth)

Charge transfer and injection barrier at the metal-organic interfaces

Science.gov (United States)

Yan, Li

2002-09-01

The metal-organic interface plays a critical role in determining the functionality and performance of many innovative organic based devices. It has attracted extensive research interests in recent years. This thesis presents investigations of the electronic structures of organic materials, such as tris-(8-hydroxyquinoline) aluminum (Alq3) and copper phthalocyanine (CuPc), during their interface formation with metals. The characterization is accomplished by X-ray and ultraviolet photoelectron spectroscopes (XPS and UPS) and inverse photoelectron spectroscopy (IPES). As discussed herein, both occupied and unoccupied electronic states at the interfaces are carefully examined in different aspects. In Chapter 4, the charge transfer and chemical reaction at various metal/Alq3 interfaces are investigated using XPS and UPS to study the electron injection into the Alga film. Electron transfer from the low work function metal and Al/LiF(CsF) bilayer to the Alga has been observed. The role of the dielectric and possible chemistry at the interface are discussed in comparison of the low work function metals. Further in Chapter 5, the origin of the metal-interface dipole and the estimation of charge injection barrier is explored using several organic materials. A thermodynamic equilibrium model is extended to explain the relation between the charge transfer process ad the interface dipole. Further, in Chapter 6 the combination of XPS, UPS and IPES detailed the evolution of both occupied and unoccupied energy states during the alkali metal doping. The energy gap modification in organic due to metal doping is observed directly for the spectra. Chapter 7 provides stability study of the organic thin films under x-ray and UV light. The results verify the usability of UPS and XPS for the organic materials used in the thesis. Chapter 7 also shows the secondary ion mass spectroscopy results of metal diffusion in organic thin films.

Magnetic exchange at realistic CoO/Ni interfaces

KAUST Repository

Grytsiuk, Sergii

2012-07-30

We study the CoO/Ni interface by first principles calculations. Because the lattice mismatch is large, a realistic description requires a huge supercell. We investigate two interface configurations: in interface 1 the coupling between the Ni and Co atoms is mediated by O, whereas in interface 2 the Ni and Co atoms are in direct contact. We find that the magnetization (including the orbital moment) in interface 1 has a similar value as in bulk Ni but opposite sign, while in interface 2 it grows by 164%. The obtained magnetic moments can be explained by the local atomic environments. In addition, we find effects of charge transfer between the interface atoms. The Co 3d local density of states of interface 2 exhibits surprisingly small deviations from the corresponding bulk result, although the first coordination sphere is no longer octahedral. © Springer-Verlag 2012.

Magnetic exchange at realistic CoO/Ni interfaces

KAUST Repository

Grytsyuk, Sergiy; Cossu, Fabrizio; Schwingenschlö gl, Udo

2012-01-01

We study the CoO/Ni interface by first principles calculations. Because the lattice mismatch is large, a realistic description requires a huge supercell. We investigate two interface configurations: in interface 1 the coupling between the Ni and Co atoms is mediated by O, whereas in interface 2 the Ni and Co atoms are in direct contact. We find that the magnetization (including the orbital moment) in interface 1 has a similar value as in bulk Ni but opposite sign, while in interface 2 it grows by 164%. The obtained magnetic moments can be explained by the local atomic environments. In addition, we find effects of charge transfer between the interface atoms. The Co 3d local density of states of interface 2 exhibits surprisingly small deviations from the corresponding bulk result, although the first coordination sphere is no longer octahedral. © Springer-Verlag 2012.

Magnetic bottles on the Poincar\\'e half-plane: spectral asymptotics

OpenAIRE

Morame, Abderemane; Truc, Francoise

2007-01-01

We consider a magnetic laplacian P(A) on the Poincar\\'e half-plane, when the magnetic field dA is infinite at infinity such that P(A) has pure discret spectrum. We give the asymptotic behavior of the counting function of the eigenvalues.

Interface magnetization effect in heterojunctions based on semimagnetic compounds

International Nuclear Information System (INIS)

Malkova, N.

1998-07-01

The electronic states of stressed heterojunctions formed from narrow-gap semimagnetic semiconductors showing antiferromagnetic ordering are studies. The model Hamiltonian is constructed in the framework of the two-band envelope function approximation including far-band corrections. Heterojunctions both with normal and inverted band arrangements in the initial semiconductors are investigated. The interface Tamm-like states have been shown recently toe appear in these heterojunctions and they are spin-split with the magnetic axis perpendicular to the interface plane. The effect of far-band corrections is shown to be conditioned by the mutual movement of the constituent bands, resulting in changes and in some cases in full disappearance of the energy interval in which the interface state exists. The interface magnetization effect is expected when the Fermi level lies in one of the spin-polarized interface bands. Using the appropriate parameters, the value of the relative interface magnetization is calculated. (author)

Electronic and magnetic properties of 1T-HfS{sub 2} by doping transition-metal atoms

Energy Technology Data Exchange (ETDEWEB)

Zhao, Xu, E-mail: zhaoxu@htu.cn [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Wang, Tianxing; Wang, Guangtao [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Dai, Xianqi [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Department of Physics, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Xia, Congxin [College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China); Yang, Lin [School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007 (China)

2016-10-15

Highlights: • Pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV • Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. • Strong p–d hybridization was found between TM 3d orbitals and S 3p orbitals. • V-doped 1T-HfS{sub 2} is ideal for spin injection. - Abstract: We explored the electronic and magnetic properties of 1T-HfS{sub 2} doped by transition metal (TM) atom using the first-principles calculation. We doped the transition metal atoms from the IIIB to VIB groups in nonmagnetic 1T-HfS{sub 2}. Numerical results show that the pristine 1T-HfS{sub 2} is a semiconductor with indirect gaps of 1.250 eV. Magnetism can be observed for V, Cr, Mn, Fe, Co, and Cu doping. The polarized charges mainly arise from the localized 3d electrons of the TM atom. The strong p–d hybridization was found between the 3d orbitals of TM and 3p orbitals of S. The substituted 1T-HfS{sub 2} can be a metal, semiconductor or half-metal. Analysis of the band structure and magnetic properties indicates that TM-doped HfS{sub 2} (TM = V, Fe, Cu) are promising systems to explore two-dimensional diluted magnetic semiconductors. The formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate transition metal atom into the HfS{sub 2} under S-rich experimental conditions. In contrast, V-doped HfS{sub 2} has relatively wide half-metallic gap and low formation energy. So V-doped 1T-HfS{sub 2} is ideal for spin injection, which is important for application in semiconductor spintronics.

Magnetism at the V/Gd interface

International Nuclear Information System (INIS)

Mouketo, L; M'Passi-Mabiala, B; Binggeli, N

2010-01-01

Recent experimental investigations into the magnetic properties of V/Gd bilayers have shown that vanadium, which is nonmagnetic in the bulk, can acquire a magnetic moment in such systems. We have performed ab initio pseudopotential calculations to examine the magnetic behavior of V(110)/Gd(0001) bilayers for V layers with thicknesses up to 4 monolayers (ML). We considered both abrupt and atomic intermixed V/Gd interfaces. In both cases, the magnetic moment of the V layer is found to align antiparallel to the moment of the Gd layer, consistent with the experimental observation. However, the magnitude of the V moment at the abrupt interface is considerably smaller than the moments reported experimentally. In the presence of atomic intermixing, instead, substantially larger V moments are found, closer to the experimentally reported moments. On the basis of the calculated atomic and spin resolved density of states, we discuss the possible mechanism responsible for the observed Gd-V antiferromagnetic coupling.

Magnet power supply system for the ISABELLE half-cell prototype

International Nuclear Information System (INIS)

Nawrocky, R.J.

1977-01-01

Due to stringent requirements on the spatial harmonic content of ISABELLE's magnetic field, the magnet power supplies for the half-cell prototype must be dynamically accurate and stable to within 0.01% of their full-scale rating. Depending on the application, the full-scale current of various units comprising the system ranges from +-50 A to 4000 A. The system, as constructed is fully controllable and programmable either manually or with a control computer. The magnet power supply system described was constructed and interconnected with the half-cell computer control equipment. A number of power supply units were tested with inductive test loads in both the manual and the computer control modes. Test results on stability and speed of response indicate that all systems perform according to specifications

Fabrication and characterization of nanostructured Fe3S4, an isostructural compound of half-metallic Fe3O4

KAUST Repository

Li, Peng

2015-06-10

High-purity, well-crystallized spinel Fe3S4 nanoplatelets were synthesized by the hydrothermal method, and the saturation magnetic moment of Fe3S4 was measured at 1.83 μB/f.u. The temperature-dependent resistivity of Fe3S4 was metallic-like for T < 180 K: room-temperature resistivity was measured at 7.711 × 103  μΩ cm. The anomalous Hall conductivity of Fe3S4 decreased with increasing longitudinal conductivity, in sharp contrast with the accepted theory of the anomalous Hall effect in a dirty-metal regime. Furthermore, negligible spin-dependent magnetoresistance was observed. Band structure calculations confirmed our experimental observations that Fe3S4 is a metal and not a half metal as expected.

Heat transfer on liquid-liquid interface of molten-metal and water

International Nuclear Information System (INIS)

Tanaka, T.; Saito, Yasushi; Mishima, Kaichiro

2001-01-01

Molten-core pool had been formed in the lower-head of TMI-2 pressure vessel at the severe accident. The lower head, however, didn't receive any damage by reactor core cooling. Heat transfer at outside of the lower head and boiling heat transfer at liquid-liquid interface of molten-metal and water, however, are important for initial cooling process of the molten-core pool. The heat transfer experiments for the liquid-liquid interface of molten-metal and water are carried out over the range of natural convection to film boiling region. Phenomenon on the heat transfer experiments are visualized by using of high speed video camera. Wood's metal and U-alloy 78 are used as molten-metal. The test section of the experiments consists of a copper block with heater, wood's metal, and water. Three thermocouple probes are used for temperature measurement of water side and the molten-metal side. Stability of the liquid-liquid interface is depended on the wetness of container wall for molten metal and the temperature distribution of the interface. Entrainment phenomena of molten-metal occurs by a fluctuation of the interface after boiling on the container wall surface. The boiling curves obtained from the liquid-liquid interface experiments are agree with the nucleate boiling and the film boiling correlations of solid-liquid system. (Suetake, M.)

Non-uniform Solute Segregation at Semi-Coherent Metal/Oxide Interfaces

Science.gov (United States)

Choudhury, Samrat; Aguiar, Jeffery A.; Fluss, Michael J.; Hsiung, Luke L.; Misra, Amit; Uberuaga, Blas P.

2015-08-01

The properties and performance of metal/oxide nanocomposites are governed by the structure and chemistry of the metal/oxide interfaces. Here we report an integrated theoretical and experimental study examining the role of interfacial structure, particularly misfit dislocations, on solute segregation at a metal/oxide interface. We find that the local oxygen environment, which varies significantly between the misfit dislocations and the coherent terraces, dictates the segregation tendency of solutes to the interface. Depending on the nature of the solute and local oxygen content, segregation to misfit dislocations can change from attraction to repulsion, revealing the complex interplay between chemistry and structure at metal/oxide interfaces. These findings indicate that the solute chemistry at misfit dislocations is controlled by the dislocation density and oxygen content. Fundamental thermodynamic concepts - the Hume-Rothery rules and the Ellingham diagram - qualitatively predict the segregation behavior of solutes to such interfaces, providing design rules for novel interfacial chemistries.

Uniaxial pressure-induced half-metallic ferromagnetic phase transition in LaMnO3

Science.gov (United States)

Rivero, Pablo; Meunier, Vincent; Shelton, William

2016-03-01

We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO3. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying ≃6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic pseudocubic state. The half-metallicity opens the possibility of producing colossal magnetoresistance in the stoichiometric LaMnO3 compound at significantly lower pressure compared to recently observed investigations using hydrostatic pressure.

Lability of Nanoparticulate Metal Complexes at a Macroscopic Metal Responsive (Bio)interface

NARCIS (Netherlands)

Duval, Jérôme F.L.; Town, Raewyn M.; Leeuwen, Van Herman P.

2018-01-01

The lability of metal complexes expresses the extent of the dissociative contribution of the complex species to the flux of metal ions toward a macroscopic metal-responsive (bio)interface, for example, an electrodic sensor or an organism. While the case of molecular ligands is well-established, it

Thermal conductance of heat transfer interfaces for conductively cooled superconducting magnets

International Nuclear Information System (INIS)

Cooper, T.L.; Walters, J.D.; Fikse, T.H.

1996-01-01

Minimizing thermal resistances across interfaces is critical for efficient thermal performance of conductively cooled superconducting magnet systems. Thermal conductance measurements have been made for a flexible thermal coupling, designed to accommodate magnet-to-cryocooler and cryocooler-to-shield relative motion, and an interface incorporating Multilam designed as a sliding thermal connector for cryocoolers. Temperature changes were measured across each interface as a function of heat input. Thermal conductances have been calculated for each interface, and the impact of each interface on conductively cooled magnet systems will be discussed

Propagation of plane waves at the interface of an elastic solid half-space and a microstretch thermoelastic diffusion solid half-space

Directory of Open Access Journals (Sweden)

Rajneesh Kumar

Full Text Available The problem of reflection and refraction phenomenon due to plane waves incident obliquely at a plane interface between uniform elastic solid half-space and microstretch thermoelastic diffusion solid half-space has been studied. It is found that the amplitude ratios of various reflected and refracted waves are functions of angle of incidence, frequency of incident wave and are influenced by the microstretch thermoelastic diffusion properties of the media. The expressions of amplitude ratios and energy ratios are obtained in closed form. The energy ratios have been computed numerically for a particular model. The variations of energy ratios with angle of incidence are shown for thermoelastic diffusion media in the context of Lord-Shulman (L-S (1967 and Green-Lindsay (G-L (1972 theories. The conservation of energy at the interface is verified. Some particular cases are also deduced from the present investigation.

Model potential for the description of metal/organic interface states

Science.gov (United States)

Armbrust, Nico; Schiller, Frederik; Güdde, Jens; Höfer, Ulrich

2017-01-01

We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of π-conjugated organic molecules. The model utilizes graphene as a universal representation of these organic adlayers. It predicts the energy position of the interface state as well as the overlap of its wave function with the bulk metal without free fitting parameters. We show that the energy of the interface state depends systematically on the bond distance between the carbon backbone of the adayers and the metal. The general applicability and robustness of the model is demonstrated by a comparison of the calculated energies with numerous experimental results for a number of flat-lying organic molecules on different closed-packed metal surfaces that cover a large range of bond distances. PMID:28425444

Magnetic bottles on the Poincaré half-plane: spectral asymptotics.

OpenAIRE

Morame , Abderemane; Truc , Francoise

2008-01-01

We consider a magnetic Laplacian $-\\Delta_A=(id+A)^{\\star} (id+A)$ on the Poincaré upper-half plane $mathbb{H}$ when the magnetic field $dA$ is infinite at the infinity such that $-\\Delta_A$ has pure discret spectrum. We give the asymptotic behavior of the counting function of the eigenvalues.

Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO{sub 2} interfaces

Energy Technology Data Exchange (ETDEWEB)

Huang, Jianqiu, E-mail: jianqiu@vt.edu [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Tea, Eric; Li, Guanchen [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Hin, Celine [Department of Mechanical Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road - MC 0238, Blacksburg, VA 24061 (United States); Department of Material Science and Engineering, Virginia Tech, Goodwin Hall, 635 Prices Fork Road-MC 0238, Blacksburg, VA 24061 (United States)

2017-06-01

Highlights: • Hydrogen release process at the Al/SiO{sub 2} metal-oxide interface has been investigated. • A mathematical model that estimates the hydrogen release potential has been proposed. • Al atoms, Al−O bonds, and Si−Al bonds are the major hydrogen traps at the Al/SiO{sub 2} interface. • Hydrogen atoms are primarily release from Al−H and O−H bonds at the Al/SiO{sub 2} metal-oxide interface. - Abstract: The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO{sub 2} interfaces but its characteristics at metal-silica interfaces remain unclear. In this study, we performed Density Functional Theory (DFT) calculations to study the hydrogen release mechanism at the typical Al/SiO{sub 2} metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Al−Si bonds, passivating a Si sp{sup 3} orbital. Interstitial hydrogen atoms can also break interfacial Al−O bonds, or be adsorbed at the interface on aluminum, forming stable Al−H−Al bridges. We showed that hydrogenated O−H, Si−H and Al−H bonds at the Al/SiO{sub 2} interfaces are polarized. The resulting bond dipole weakens the O−H and Si−H bonds, but strengthens the Al−H bond under the application of a positive bias at the metal gate. Our calculations indicate that Al−H bonds and O−H bonds are more important than Si−H bonds for the hydrogen release process.

Mechanism of magnetization enhancement at CoO/permalloy interfaces

KAUST Repository

Grytsiuk, Sergii

2013-08-12

We investigate the magnetic properties of CoO(111)/permalloy(111) interfaces by ab-initio calculations. We employ a (5 × 5)CoO/(6 × 6)permalloy supercell, to satisfy the ∼5:6 ratio of the lattice constants, and optimize the atomic density near the interface. While experimentally the interface magnetization is 14% higher than in the bulk, we find for the purely O/Co-terminated interface a decrease/increase by 140%/40%, which enables insight into the real interface with partial O deficiency and atomic intermixing. Intermixing between Fe and Ni significantly lowers the total energy, which promotes Fe accumulation at the interface. Since Co-O bonds are energetically favorable, O diffusion into the permalloy is suppressed.

Mechanism of magnetization enhancement at CoO/permalloy interfaces

KAUST Repository

Grytsyuk, Sergiy; Schwingenschlö gl, Udo

2013-01-01

We investigate the magnetic properties of CoO(111)/permalloy(111) interfaces by ab-initio calculations. We employ a (5 × 5)CoO/(6 × 6)permalloy supercell, to satisfy the ∼5:6 ratio of the lattice constants, and optimize the atomic density near the interface. While experimentally the interface magnetization is 14% higher than in the bulk, we find for the purely O/Co-terminated interface a decrease/increase by 140%/40%, which enables insight into the real interface with partial O deficiency and atomic intermixing. Intermixing between Fe and Ni significantly lowers the total energy, which promotes Fe accumulation at the interface. Since Co-O bonds are energetically favorable, O diffusion into the permalloy is suppressed.

A model of the response of GMR of metallic multilayers to external magnetic field

Directory of Open Access Journals (Sweden)

Uba J.I.

2015-12-01

Full Text Available It has not been possible to transform resistivity models in terms of magnetic field in order to account for variation of giant magnetoresistance (GMR with external magnetic field, which would have led to determination of material properties. This problem is approached mathematically via variation calculus to arrive at an exponential function that fits observed GMR values. Using this model in free electron approximation, the mean Fermi vector, susceptibility and total density of states of a number of metallic multilayers are determined from their reported GMR values. Susceptibility is found to depend on interface roughness and antiferromagnetic (AF coupling; thus, it gives qualitative measure of interface quality and AF coupling. Comparison of susceptibilities and GMRs of electrodeposited and ion beam sputtered Co/Cu structures shows that a rough interface suppresses GMR in the former but enhances it in the latter.

Graphene-metal interaction and its effect on the interface stability under ambient conditions

Energy Technology Data Exchange (ETDEWEB)

Dong, Aiyi; Fu, Qiang, E-mail: qfu@dicp.ac.cn; Wei, Mingming; Bao, Xinhe

2017-08-01

Highlights: • Graphene (Gr)/transition metal (TM: Fe, Co, Pt, and Au) interfaces form through TM intercalation at Gr/Ru(0001) surface. • Graphene-metal interaction strength follows the order of Ru ≈ Fe ≈ Co > Pt > Au. • Oxygen intercalation occurs at Gr/Fe, Gr/Co, Gr/Pt, and Gr/Ru interfaces but not at Gr/Au interface in air around 100 °C. - Abstract: Interaction between graphene (Gr) and metal plays an important role in physics and chemistry of graphene/metal interfaces. In this work, well-defined interfaces between graphene and transition metals (TMs) including Fe, Co, Pt, and Au were prepared through TM intercalation on Gr/Ru(0001) surface. The Gr-metal interaction was investigated using X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy. We found that graphene interacts most strongly with Ru, Fe and Co and most weakly with Au, following the order of Ru ≈ Fe ≈ Co > Pt > Au. The Gr/Fe, Gr/Co, Gr/Pt, and Gr/Ru interfaces can be readily intercalated by oxygen when exposed to air and illuminated by an infrared lamp. In contrast, oxygen intercalation does not happen at the Gr/Au interface under the same condition. It is suggested that both Gr-metal interaction and oxygen adsorption on the underlying metal surface are critical in the oxygen intercalation and the Gr/metal interface stability.

Enhanced magnetization at the Cr/MgO(001) interface

Energy Technology Data Exchange (ETDEWEB)

Leroy, M.-A. [Laboratoire Léon Brillouin, IRAMIS, CEA Saclay, 91191 Gif sur Yvette (France); Institut Jean Lamour, Université de Lorraine, 54500 Vandoeuvre les Nancy (France); Bataille, A. M., E-mail: alexandre.bataille@cea.fr; Ott, F. [Laboratoire Léon Brillouin, IRAMIS, CEA Saclay, 91191 Gif sur Yvette (France); Wang, Q.; Fitzsimmons, M. R. [Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Bertran, F.; Le Fèvre, P.; Taleb-Ibrahimi, A.; Vlad, A.; Coati, A. [Synchrotron SOLEIL, L' Orme des merisiers, 91192 Gif sur Yvette (France); Garreau, Y. [Synchrotron SOLEIL, L' Orme des merisiers, 91192 Gif sur Yvette (France); Matériaux et phénomènes quantiques (MPQ), Université Paris Diderot - Paris 7, Sorbonne-Paris-Cité, CNRS, UMR 7162, 10, rue A. Domon et L. Duquet 75205 Paris Cedex 13 (France); Hauet, T.; Andrieu, S. [Institut Jean Lamour, Université de Lorraine, 54500 Vandoeuvre les Nancy (France); Gatel, C. [CEMES-CNRS, 29 rue Jeanne Marvig, 31055 Toulouse Cedex (France)

2015-12-21

We report on the magnetization at the Cr/MgO interface, which we studied through two complementary techniques: angle-resolved photoemission spectroscopy and polarized neutron reflectivity. We experimentally observe an enhanced interface magnetization at the interface, yet with values much smaller than the ones reported so far by theoretical and experimental studies on Cr(001) surfaces. Our findings cast some doubts on the interpretations on previous works and could be useful in antiferromagnetic spin torque studies.

Half-metallic perovskite superlattices with colossal thermoelectric figure of merit

KAUST Repository

Upadhyay Kahaly, M.; Ozdogan, K.; Schwingenschlö gl, Udo

2013-01-01

Nowadays heavy experimental efforts are focussed on doped oxide thermoelectrics to increase the thermopower and thermoelectric performance. We propose a high thermoelectric figure of merit for half-metallic SrTi1−xCoxO3 (x = 0, 0.125, 0.25, 0.375, and 0.5) in a superlattice with SrTiO3, which is stable at high temperatures and in an oxygen environment. The maximal value of Z hardly depends on the doping, while the temperature at which the maximum occurs increases with the Co concentration. The easy tunability from being an insulator to a half-metal under substitutional doping combined with the colossal figure of merit opens up great potential in the emerging field of spin-caloritronics.

Half-metallic perovskite superlattices with colossal thermoelectric figure of merit

KAUST Repository

Upadhyay Kahaly, M.

2013-05-09

Nowadays heavy experimental efforts are focussed on doped oxide thermoelectrics to increase the thermopower and thermoelectric performance. We propose a high thermoelectric figure of merit for half-metallic SrTi1−xCoxO3 (x = 0, 0.125, 0.25, 0.375, and 0.5) in a superlattice with SrTiO3, which is stable at high temperatures and in an oxygen environment. The maximal value of Z hardly depends on the doping, while the temperature at which the maximum occurs increases with the Co concentration. The easy tunability from being an insulator to a half-metal under substitutional doping combined with the colossal figure of merit opens up great potential in the emerging field of spin-caloritronics.

Interface-induced phenomena in magnetism

Czech Academy of Sciences Publication Activity Database

Hellman, F.; Hoffmann, A.; Tserkovnyak, Y.; Beach, G.S. D.; Fullerton, E.E.; Leighton, Ch.; MacDonald, A. H.; Ralph, D.C.; Arena, D.A.; Dürr, H.A.; Fischer, P.; Grollier, J.; Heremans, J.P.; Jungwirth, Tomáš; Kimel, A.V.; Koopmans, B.; Krivorotov, I.N.; May, S.J.; Petford-Long, A.K.; Rondinelli, J.M.; Samarth, N.; Schuller, I.K.; Slavin, A.N.; Stiles, M.D.; Tchernyshyov, O.; Thiaville, A.; Zink, B.L.

2017-01-01

Roč. 89, č. 2 (2017), s. 1-79, č. článku 025006. ISSN 0034-6861 R&D Projects: GA ČR GB14-37427G; GA MŠk(CZ) LM2011026 EU Projects: European Commission(XE) 268066 - 0MSPIN Institutional support: RVO:68378271 Keywords : magnetism * interface s * spin-dynamics Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 36.917, year: 2016

Influence of interface on structure and magnetic properties of Fe₅₀B₅₀ nanoglass

Energy Technology Data Exchange (ETDEWEB)

Stoesser, A.; Kilmametov, A. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe (Germany); Ghafari, M., E-mail: mohammad.ghafari@kit.edu, E-mail: skamali@ucdavis.edu; Gleiter, H. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe (Germany); Herbert Gleiter Institute of Nanoscience, Nanjing University of Science and Technology, Nanjing 210094 (China); Sakurai, Y.; Itou, M.; Kohara, S. [Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hahn, H. [Institute of Nanotechnology, Karlsruhe Institute of Technology, Karlsruhe (Germany); Herbert Gleiter Institute of Nanoscience, Nanjing University of Science and Technology, Nanjing 210094 (China); Joint Research Laboratory Nanomaterials, TU Darmstadt, Darmstadt (Germany); Kamali, S., E-mail: mohammad.ghafari@kit.edu, E-mail: skamali@ucdavis.edu [Department of Chemistry, University of California Davis, Davis, California 95616 (United States)

2014-10-07

In contrast to rapidly quenched metallic glasses, nanoglasses consist of two components, namely amorphous nanograins and interfacial regions with distinctively different properties. Various physical methods have been employed to obtain information on the atomistic and magnetic properties of such materials. For the case of a Fe₅₀B₅₀ nanoglass, using high-energy X-ray diffraction, it was found that the short-range order of the nanograins is similar to that of a crystalline FeB alloy. Magnetic Compton scattering shows that the total magnetic moment is the sum of the magnetic moment of the nanograins and the weak magnetic moment of the interfacial regions (μ{sub Interface}=+0.08 μ_B). The measured moment of boron agrees (μ{sub Boron}= -0.08 μ_B) with linear Muffin-Tin calculations. From the results of Mössbauer and magnetic Compton scattering, it can be concluded that the boron atoms segregate in the interfacial regions, resulting in a reduced boron concentration in the nanograins.

Measurements of ultrafast spin-profiles and spin-diffusion properties in the domain wall area at a metal/ferromagnetic film interface.

Science.gov (United States)

Sant, T; Ksenzov, D; Capotondi, F; Pedersoli, E; Manfredda, M; Kiskinova, M; Zabel, H; Kläui, M; Lüning, J; Pietsch, U; Gutt, C

2017-11-08

Exciting a ferromagnetic material with an ultrashort IR laser pulse is known to induce spin dynamics by heating the spin system and by ultrafast spin diffusion processes. Here, we report on measurements of spin-profiles and spin diffusion properties in the vicinity of domain walls in the interface region between a metallic Al layer and a ferromagnetic Co/Pd thin film upon IR excitation. We followed the ultrafast temporal evolution by means of an ultrafast resonant magnetic scattering experiment in surface scattering geometry, which enables us to exploit the evolution of the domain network within a 1/e distance of 3 nm to 5 nm from the Al/FM film interface. We observe a magnetization-reversal close to the domain wall boundaries that becomes more pronounced closer to the Al/FM film interface. This magnetization-reversal is driven by the different transport properties of majority and minority carriers through a magnetically disordered domain network. Its finite lateral extension has allowed us to measure the ultrafast spin-diffusion coefficients and ultrafast spin velocities for majority and minority carriers upon IR excitation.

Metal Detector By Using PIC Microcontroller Interfacing With PC

Directory of Open Access Journals (Sweden)

Yin Min Theint

2015-06-01

Full Text Available Abstract This system proposes metal detector by using PIC microcontroller interfacing with PC. The system uses PIC microcontroller as the main controller whether the detected metal is ferrous metal or non-ferrous metal. Among various types of metal sensors and various types of metal detecting technologies concentric type induction coil sensor and VLF very low frequency metal detecting technology are used in this system. This system consists of two configurations Hardware configuration and Software configuration. The hardware components include induction coil sensors which senses the frequency changes of metal a PIC microcontroller personal computer PC buzzer light emitting diode LED and webcam. The software configuration includes a program controller interface. PIC MikroCprogramming language is used to implement the control system. This control system is based on the PIC 16F887 microcontroller.This system is mainly used in mining and high security places such as airport plaza shopping mall and governmental buildings.

Spin-independent transparency of pure spin current at normal/ferromagnetic metal interface

Science.gov (United States)

Hao, Runrun; Zhong, Hai; Kang, Yun; Tian, Yufei; Yan, Shishen; Liu, Guolei; Han, Guangbing; Yu, Shuyun; Mei, Liangmo; Kang, Shishou

2018-03-01

The spin transparency at the normal/ferromagnetic metal (NM/FM) interface was studied in Pt/YIG/Cu/FM multilayers. The spin current generated by the spin Hall effect (SHE) in Pt flows into Cu/FM due to magnetic insulator YIG blocking charge current and transmitting spin current via the magnon current. Therefore, the nonlocal voltage induced by an inverse spin Hall effect (ISHE) in FM can be detected. With the magnetization of FM parallel or antiparallel to the spin polarization of pure spin currents ({{\\boldsymbol{σ }}}sc}), the spin-independent nonlocal voltage is induced. This indicates that the spin transparency at the Cu/FM interface is spin-independent, which demonstrates that the influence of spin-dependent electrochemical potential due to spin accumulation on the interfacial spin transparency is negligible. Furthermore, a larger spin Hall angle of Fe20Ni80 (Py) than that of Ni is obtained from the nonlocal voltage measurements. Project supported by the National Basic Research Program of China (Grant No. 2015CB921502), the National Natural Science Foundation of China (Grant Nos. 11474184 and 11627805), the 111 Project, China (Grant No. B13029), and the Fundamental Research Funds of Shandong University, China.

Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO3

KAUST Repository

Saeed, Yasir; Singh, Nirpendra; Schwingenschlö gl, Udo

2012-01-01

gradient approximation. We find a giant polar Kerr rotation of 2.16°at 725 nm wave length (visible region), much higher than in other half-metallic perovskites and the prototypical half-metal PtMnSb. We explain the physical origin of this unexpected

Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO3

KAUST Repository

Saeed, Yasir

2012-09-01

We use density functional theory and the modified Becke-Johnson (mBJ) approach to analyze the electronic and magneto-optical properties of N-doped NaTaO 3. The mBJ results show a half-metallic nature of NaTaO 2N, in contrast to the generalized gradient approximation. We find a giant polar Kerr rotation of 2.16°at 725 nm wave length (visible region), much higher than in other half-metallic perovskites and the prototypical half-metal PtMnSb. We explain the physical origin of this unexpected property. © 2012 Elsevier B.V. All rights reserved.

Electronic and magnetic properties of SnS2 monolayer doped with 4d transition metals

Science.gov (United States)

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

2017-09-01

We investigate the electronic structures and magnetic properties of SnS2 monolayers substitutionally doped with 4-d transition-metal through systematic first principles calculations. The doped complexes exhibit interesting electronic and magnetic behaviors, depending on the interplay between crystal field splitting, Hund's rule, and 4d levels. The system doped with Y is nonmagnetic metal. Both the Zr- and Pd-doped systems remain nonmagnetic semiconductors. Doping results in half-metallic states for Nb-, Ru-, Rh-, Ag, and Cd doped cases, and magnetic semiconductors for systems with Mo and Tc dopants. In particular, the Nb- and Mo-doped systems display long-ranged ferromagnetic ordering with Curie temperature above room temperature, which are primarily attributable to the double-exchange mechanism, and the p-d/p-p hybridizations, respectively. Moreover, The Mo-doped system has excellent energetic stability and flexible mechanical stability, and also possesses remarkable dynamic and thermal (500 K) stability. Our studies demonstrate that Nb- and Mo-doped SnS2 monolayers are promising candidates for preparing 2D diluted magnetic semiconductors, and hence will be a helpful clue for experimentalists.

Investigation of buried metal-organic interface with photoelectron spectroscopy (PES)

Energy Technology Data Exchange (ETDEWEB)

Vrdoljak, Pavo; Schoell, Achim; Reinert, Friedrich [Universitaet Wuerzburg, Experimentelle Physik II, 97074 Wuerzburg (Germany); Umbach, Eberhard [Forschungszentrum Karlsruhe, 76021 Karlsruhe (Germany)

2008-07-01

Metal-organic interfaces are of crucial importance for electronic devices since they influence the layer morphology, the electronic structure at contacts, and the charge carrier transport. Various investigations have addressed this issue from the viewpoint of surface science, applying model systems with thin organic films on flat (single crystalline or amorphous) metal substrates. The contacts in electronic devices, however, can be very different. This is mainly due to the morphological roughness of the interface in case of a metal top contact deposited on an organic layer and the possible influence on the electronic structure. In case of real contacts also interdiffusion has to be taken into account. However, surface sensitive techniques such as photoelectron spectroscopy (PES) and atomic force microscopy (AFM) can not immediately access the buried interface. To tackle this problem we have applied and optimised a lift-off technique which allows the removal of the metal top-contact in the UHV and analyse the interface between the contact and the organic film. We present first PES and AFM results of Au contacts deposited on PTCDA layers.

Half-length model of a Siberian Snake magnet for RHIC

CERN Document Server

Okamura, M; Kawaguchi, T; Katayama, T; Jain, A; Muratore, J; Morgan, G; Willen, E

2000-01-01

For the Relativistic Heavy Ion Collider (RHIC) Spin Project, super-conducting helical dipole magnets are being constructed. These magnets will be used in 'Siberian Snakes' and 'Spin Rotators', which manipulate spin direction of proton beams in RHIC. The dipole field in these magnets rotates 360 deg. and is required to reach a magnetic field strength of more than 4.0 T. The bore radius of the coils and the magnetic length of the magnets are 50 and 2400 mm, respectively. To ascertain the performance of these magnets, which are built using a new 'coil in a slot' technique, a half-length model has been fabricated and tested. The quench performance, field uniformity and rotation angle have been investigated. The measured values in the model magnet agreed well with field calculations. These results demonstrate the adequacy of the fabrication method adopted in the model magnet. (authors)

Dynamic Stabilization of Metal Oxide–Water Interfaces

Energy Technology Data Exchange (ETDEWEB)

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne; Eng, Peter; Blumberger, Jochen; Rosso, Kevin M.

2017-02-08

Metal oxide growth, dissolution, and redox reactivity depend on the structure and dynamics at the interface with aqueous solution. We present the most definitive analysis to date of the hydrated naturally abundant r-cut (11$\\bar{0}$2) termination of the iron oxide hematite (α-Fe₂O₃). In situ synchrotron X-ray scattering analysis reveals a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Large-scale hybrid-functional density functional theory-based molecular dynamics (DFT-MD) simulations show how this structure is dynamically stabilized by picosecond exchange between aquo groups and adsorbed water, even under nominally dry conditions. Surface pKa prediction based on bond valence analysis suggests that water exchange may influence the proton transfer reactions associated with acid/base reactivity at the interface. Our findings rectify inconsistencies between existing models and may be extended to resolving more complex electrochemical phenomena at metal oxide-water interfaces.

Transition-metal-doped group-IV monochalcogenides: a combination of two-dimensional triferroics and diluted magnetic semiconductors

Science.gov (United States)

Yang, Liu; Wu, Menghao; Yao, Kailun

2018-05-01

We report the first-principles evidence of a series of two-dimensional triferroics (ferromagnetic + ferroelectric + ferroelastic), which can be obtained by doping transition-metal ions in group-IV monochalcogenide (SnS, SnSe, GeS, GeSe) monolayers, noting that a ferromagnetic Fe-doped SnS2 monolayer has recently been realized (Li B et al 2017 Nat. Commun. 8 1958). The ferroelectricity, ferroelasticity and ferromagnetism can be coupled and the magnetization direction may be switched upon ferroelectric/ferroelastic switching, rendering electrical writing + magnetic reading possible. They can be also two-dimensional half-metals or diluted magnetic semiconductors, where p/n channels or even multiferroic tunneling junctions can be designed by variation in doping and incorporated into a monolayer wafer.

Induced magnetism at the interfaces of a Fe/V superlattice investigated by resonant magnetic x-ray scattering

Energy Technology Data Exchange (ETDEWEB)

Magnuson, Martin, E-mail: Martin.Magnuson@ifm.liu.se

2017-01-15

The induced magnetic moments in the V 3d electronic states of interface atomic layers in a Fe(6ML)/V(7ML) superlattice was investigated by x-ray resonant magnetic scattering. The first V atomic layer next to Fe was found to be strongly antiferromagnetically polarized relatively to Fe and the magnetic moments of the next few atomic layers in the interior V region decay exponentially with increasing distance from the interface, while the magnetic moments of the Fe atomic layers largely remain bulk-like. The induced V moments decay more rapidly as observed by x-ray magnetic scattering than in standard x-ray magnetic circular dichroism. The theoretical description of the induced magnetic atomic layer profile in V was found to strongly rely on the interface roughness within the superlattice period. These results provide new insight into interface magnetism by taking advantage of the enhanced depth sensitivity to the magnetic profile over a certain resonant energy bandwidth in the vicinity of the Bragg angles. - Highlights: • Magnetic moments of buried layers are probed by XRMS in a Fe/V superlattice. • The induced V magnetic moments in XRMS are more rapidly decaying than previously observed by XMCD. • The magnetic depth profile sensitivity is enhanced at an energy bandwidth in the vicinity of the Bragg angles.

Structural and Magnetic Properties of Co-Mn-Sb Thin films

Energy Technology Data Exchange (ETDEWEB)

Meinert, M.; Schmalhorst, J.-M.; Ebke, D.; Liu, N. N.; Thomas, A.; Reiss, G.; Kanak, J.; Stobiecki, T.; Arenholz, E.

2009-12-17

Thin Co-Mn-Sb films of different compositions were investigated and utilized as electrodes in alumina based magnetic tunnel junctions with CoFe counterelectrode. The preparation conditions were optimized with respect to magnetic and structural properties. The Co-Mn-Sb/Al-O interface was analyzed by x-ray absorption spectroscopy and magnetic circular dichroism with particular focus on the element-specific magnetic moments. Co-Mn-Sb crystallizes in different complex cubic structures depending on its composition. The magnetic moments of Co and Mn are ferromagnetically coupled in all cases. A tunnel magnetoresistance ratio of up to 24% at 13 K was found and indicates that Co-Mn-Sb is not a ferromagnetic half-metal. These results are compared to recent works on the structure and predictions of the electronic properties.

First principles investigation of half-metallicity and spin gapless semiconductor in CH3NH3Cr x Pb1- x I3 mixed perovskites

Science.gov (United States)

Huang, H. M.; Zhu, Z. W.; Zhang, C. K.; He, Z. D.; Luo, S. J.

2018-04-01

The structural, electronic and magnetic properties of organic-inorganic hybrid mixed perovskites CH3NH3Cr x Pb1- x I3 ( x = 0.25, 0.50, 0.75, 1.00) in cubic, tetragonal and orthorhombic phases have been investigated by first-principles calculation. The results indicate that the tetragonal CH3NH3Cr0.75Pb0.25I3 is a spin gapless semiconductor with Curie temperature of 663 K estimated using mean field approximation. All other CH3NH3Cr x Pb1- x I3 mixed perovskites are half-metallic ferromagnets together with 100% spin polarization, and their total magnetic moment are 4.00, 8.00, 12.00 and 16.00 µB per unit cell for x = 0.25, 0.50, 0.75 and 1.00, respectively. The effect of , and orientation of organic cation CH3NH3 + on the electronic properties of CH3NH3Cr0.50Pb0.50I3 was investigated. The results show that the CH3NH3 + in different orientations have a slight effect on the lattice constants, the energy gap in minority-spin states, half-metallic gap, local magnetic moment, and Curie temperature.

Influence of hole transport material/metal contact interface on perovskite solar cells

Science.gov (United States)

Lei, Lei; Zhang, Shude; Yang, Songwang; Li, Xiaomin; Yu, Yu; Wei, Qingzhu; Ni, Zhichun; Li, Ming

2018-06-01

Interfaces have a significant impact on the performance of perovskite solar cells. This work investigated the influence of hole transport material/metal contact interface on photovoltaic behaviours of perovskite solar devices. Different hole material/metal contact interfaces were obtained by depositing the metal under different conditions. High incident kinetic energy metal particles were proved to penetrate and embed into the hole transport material. These isolated metal particles in hole transport materials capture holes and increase the apparent carrier transport resistance of the hole transport layer. Sample temperature was found to be of great significance in metal deposition. Since metal vapour has a high temperature, the deposition process accumulated a large amount of heat. The heat evaporated the additives in the hole transport layer and decreased the hole conductivity. On the other hand, high temperature may cause iodization of the metal contact.

Atomistic approach for modeling metal-semiconductor interfaces

DEFF Research Database (Denmark)

Stradi, Daniele; Martinez, Umberto; Blom, Anders

2016-01-01

realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via the I–V curve. In particular, it will be demonstrated how doping — and bias — modifies the Schottky barrier, and how finite size models (the slab approach) are unable to describe these interfaces......We present a general framework for simulating interfaces using an atomistic approach based on density functional theory and non-equilibrium Green's functions. The method includes all the relevant ingredients, such as doping and an accurate value of the semiconductor band gap, required to model...

Metal Detector By Using PIC Microcontroller Interfacing With PC

OpenAIRE

Yin Min Theint; Myo Maung Maung; Hla Myo Tun

2015-01-01

Abstract This system proposes metal detector by using PIC microcontroller interfacing with PC. The system uses PIC microcontroller as the main controller whether the detected metal is ferrous metal or non-ferrous metal. Among various types of metal sensors and various types of metal detecting technologies concentric type induction coil sensor and VLF very low frequency metal detecting technology are used in this system. This system consists of two configurations Hardware configuration and Sof...

First-principles calculations of a half-metallic ferromagnet zinc blende Zn1−xVxTe

International Nuclear Information System (INIS)

El Amine Monir, M.; Baltache, H.; Khenata, R.; Murtaza, G.; Azam, Sikander; Bouhemadou, A.; Al-Douri, Y.; Bin Omran, S.; Ali, Roshan

2015-01-01

First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn 1−x V x Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn 1−x V x Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C 11 , C 12 and C 44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn 0.50 V 0.50 Te and Zn 0.75 V 0.25 Te exhibit a half-metallic character, while Zn 0.25 V 0.75 Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ x (d) and Δ x (pd) produced by the V(3d)-doped and s(p)–d exchange constants N 0α (conduction band) and N 0β (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ B and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time

Nature of the metal-support interface in supported metal catalysts: results from x-ray absorption spectroscopy

NARCIS (Netherlands)

Koningsberger, D.C.; Gates, B.C.

1992-01-01

X-ray absorption spectra characterizing the metal-support interface in supported metal complexes and supported metal catalysts are summarized and evaluated with 29 refs. Mononuclear transition metal complexes on non-reducible metal oxide supports are bonded with metal-oxygen bonds of .apprx.2.15

Adhesion along metal-polymer interfaces during plastic deformation

NARCIS (Netherlands)

van Tijum, R.; Vellinga, W. P.; De Hosson, J. Th. M.

In this paper a numerical study is presented that concentrates on the influence of the interface roughness that develops during plastic deformation of a metal, on the work of adhesion and on the change of interface energy upon contact with a glassy polymer. The polymer coating is described with a

The half-metallic ferromagnetism character in Be1-xVxY (Y=Se and Te) alloys: An ab-initio study

Science.gov (United States)

Sajjad, M.; Manzoor, Sadia; Zhang, H. X.; Noor, N. A.; Alay-e-Abbas, S. M.; Shaukat, A.; Khenata, R.

2015-04-01

Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p-d hybridization which yields small magnetic moments on the Be, Se and Te sites.

A half-ring GMR sensor for detection of magnetic beads immobilized on a circular micro-trap

KAUST Repository

Gooneratne, Chinthaka Pasan

2011-11-01

Utilizing magnetic principles in biological immunoassays is an attractive option given its ability to remotely and non-invasively manipulate and detect cells tagged with micro/nano size superparamagnetic type beads and due to the fact that even the most complex biological immunoassays will have very little magnetic effect. The presence of magnetic beads can be detected by a magnetic sensor which quantifies the amount of target cells present in the immunoassay. In order to increase the detection rate a circular conducting micro-trap is employed to attract, trap and transport the magnetic beads to the sensing area. In this research we propose a half-ring spin valve type giant magnetoresistance (GMR) sensor for the measurement of stray fields produced by 2 μm magnetic beads which are around the circular micro-trap. A couple of half-ring GMR sensors can be used to cover the entire circular border width, in order to detect the majority of the immobilized magnetic beads. Analytical and numerical analysis leading towards the fabrication of the half-ring GMR sensor are presented. DC characterization of the fabricated sensor showed a magnetoresistance of 5.9 %. Experimental results showed that the half-ring GMR sensor detected the presence of 2 μm magnetic beads. Hence, half-ring GMR sensors integrated with a circular micro-trap have great potential to be used as an effective disease diagnostic device. © 2011 IEEE.

A half-ring GMR sensor for detection of magnetic beads immobilized on a circular micro-trap

KAUST Repository

Gooneratne, Chinthaka Pasan; Liang, Cai; Useinov, Arthur; Kosel, Jü rgen; Giouroudi, Ioanna

2011-01-01

Utilizing magnetic principles in biological immunoassays is an attractive option given its ability to remotely and non-invasively manipulate and detect cells tagged with micro/nano size superparamagnetic type beads and due to the fact that even the most complex biological immunoassays will have very little magnetic effect. The presence of magnetic beads can be detected by a magnetic sensor which quantifies the amount of target cells present in the immunoassay. In order to increase the detection rate a circular conducting micro-trap is employed to attract, trap and transport the magnetic beads to the sensing area. In this research we propose a half-ring spin valve type giant magnetoresistance (GMR) sensor for the measurement of stray fields produced by 2 μm magnetic beads which are around the circular micro-trap. A couple of half-ring GMR sensors can be used to cover the entire circular border width, in order to detect the majority of the immobilized magnetic beads. Analytical and numerical analysis leading towards the fabrication of the half-ring GMR sensor are presented. DC characterization of the fabricated sensor showed a magnetoresistance of 5.9 %. Experimental results showed that the half-ring GMR sensor detected the presence of 2 μm magnetic beads. Hence, half-ring GMR sensors integrated with a circular micro-trap have great potential to be used as an effective disease diagnostic device. © 2011 IEEE.

Magnetic coupling at rare earth ferromagnet/transition metal ferromagnet interfaces: A comprehensive study of Gd/Ni

Science.gov (United States)

Higgs, T. D. C.; Bonetti, S.; Ohldag, H.; Banerjee, N.; Wang, X. L.; Rosenberg, A. J.; Cai, Z.; Zhao, J. H.; Moler, K. A.; Robinson, J. W. A.

2016-07-01

Thin film magnetic heterostructures with competing interfacial coupling and Zeeman energy provide a fertile ground to study phase transition between different equilibrium states as a function of external magnetic field and temperature. A rare-earth (RE)/transition metal (TM) ferromagnetic multilayer is a classic example where the magnetic state is determined by a competition between the Zeeman energy and antiferromagnetic interfacial exchange coupling energy. Technologically, such structures offer the possibility to engineer the macroscopic magnetic response by tuning the microscopic interactions between the layers. We have performed an exhaustive study of nickel/gadolinium as a model system for understanding RE/TM multilayers using the element-specific measurement technique x-ray magnetic circular dichroism, and determined the full magnetic state diagrams as a function of temperature and magnetic layer thickness. We compare our results to a modified Stoner-Wohlfarth-based model and provide evidence of a thickness-dependent transition to a magnetic fan state which is critical in understanding magnetoresistance effects in RE/TM systems. The results provide important insight for spintronics and superconducting spintronics where engineering tunable magnetic inhomogeneity is key for certain applications.

Investigation of spin-gapless semiconductivity and half-metallicity in Ti2MnAl-based compounds

International Nuclear Information System (INIS)

Lukashev, P.; Staten, B.; Hurley, N.; Kharel, P.; Gilbert, S.; Fuglsby, R.; Huh, Y.; Valloppilly, S.; Zhang, W.; Skomski, R.; Sellmyer, D. J.; Yang, K.

2016-01-01

The increasing interest in spin-based electronics has led to a vigorous search for new materials that can provide a high degree of spin polarization in electron transport. An ideal candidate would act as an insulator for one spin channel and a conductor or semiconductor for the opposite spin channel, corresponding to the respective cases of half-metallicity and spin-gapless semiconductivity. Our first-principle electronic-structure calculations indicate that the metallic Heusler compound Ti 2 MnAl becomes half-metallic and spin-gapless semiconducting if half of the Al atoms are replaced by Sn and In, respectively. These electronic structures are associated with structural transitions from the regular cubic Heusler structure to the inverted cubic Heusler structure.

Electric-Field-Driven Dual Vacancies Evolution in Ultrathin Nanosheets Realizing Reversible Semiconductor to Half-Metal Transition.

Science.gov (United States)

Lyu, Mengjie; Liu, Youwen; Zhi, Yuduo; Xiao, Chong; Gu, Bingchuan; Hua, Xuemin; Fan, Shaojuan; Lin, Yue; Bai, Wei; Tong, Wei; Zou, Youming; Pan, Bicai; Ye, Bangjiao; Xie, Yi

2015-12-02

Fabricating a flexible room-temperature ferromagnetic resistive-switching random access memory (RRAM) device is of fundamental importance to integrate nonvolatile memory and spintronics both in theory and practice for modern information technology and has the potential to bring about revolutionary new foldable information-storage devices. Here, we show that a relatively low operating voltage (+1.4 V/-1.5 V, the corresponding electric field is around 20,000 V/cm) drives the dual vacancies evolution in ultrathin SnO2 nanosheets at room temperature, which causes the reversible transition between semiconductor and half-metal, accompanyied by an abrupt conductivity change up to 10(3) times, exhibiting room-temperature ferromagnetism in two resistance states. Positron annihilation spectroscopy and electron spin resonance results show that the Sn/O dual vacancies in the ultrathin SnO2 nanosheets evolve to isolated Sn vacancy under electric field, accounting for the switching behavior of SnO2 ultrathin nanosheets; on the other hand, the different defect types correspond to different conduction natures, realizing the transition between semiconductor and half-metal. Our result represents a crucial step to create new a information-storage device realizing the reversible transition between semiconductor and half-metal with flexibility and room-temperature ferromagnetism at low energy consumption. The as-obtained half-metal in the low-resistance state broadens the application of the device in spintronics and the semiconductor to half-metal transition on the basis of defects evolution and also opens up a new avenue for exploring random access memory mechanisms and finding new half-metals for spintronics.

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.

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.

Enhancing CO2 Electroreduction with the Metal-Oxide Interface.

Science.gov (United States)

Gao, Dunfeng; Zhang, Yi; Zhou, Zhiwen; Cai, Fan; Zhao, Xinfei; Huang, Wugen; Li, Yangsheng; Zhu, Junfa; Liu, Ping; Yang, Fan; Wang, Guoxiong; Bao, Xinhe

2017-04-26

The electrochemical CO 2 reduction reaction (CO 2 RR) typically uses transition metals as the catalysts. To improve the efficiency, tremendous efforts have been dedicated to tuning the morphology, size, and structure of metal catalysts and employing electrolytes that enhance the adsorption of CO 2 . We report here a strategy to enhance CO 2 RR by constructing the metal-oxide interface. We demonstrate that Au-CeO x shows much higher activity and Faradaic efficiency than Au or CeO x alone for CO 2 RR. In situ scanning tunneling microscopy and synchrotron-radiation photoemission spectroscopy show that the Au-CeO x interface is dominant in enhancing CO 2 adsorption and activation, which can be further promoted by the presence of hydroxyl groups. Density functional theory calculations indicate that the Au-CeO x interface is the active site for CO 2 activation and the reduction to CO, where the synergy between Au and CeO x promotes the stability of key carboxyl intermediate (*COOH) and thus facilitates CO 2 RR. Similar interface-enhanced CO 2 RR is further observed on Ag-CeO x , demonstrating the generality of the strategy for enhancing CO 2 RR.

Metallic Magnetic Nanoparticles

Directory of Open Access Journals (Sweden)

A. Hernando

2005-01-01

Full Text Available In this paper, we reviewed some relevant aspects of the magnetic properties of metallic nanoparticles with small size (below 4 nm, covering the size effects in nanoparticles of magnetic materials, as well as the appearance of magnetism at the nanoscale in materials that are nonferromagnetic in bulk. These results are distributed along the text that has been organized around three important items: fundamental magnetic properties, different fabrication procedures, and characterization techniques. A general introduction and some experimental results recently obtained in Pd and Au nanoparticles have also been included. Finally, the more promising applications of magnetic nanoparticles in biomedicine are indicated. Special care was taken to complete the literature available on the subject.

Ground state properties and thermoelectric behavior of Ru{sub 2}VZ (Z=Si, ge, sn) half-metallic ferromagnetic full-Heusler compounds

Energy Technology Data Exchange (ETDEWEB)

Yalcin, Battal Gazi

2016-06-15

The ground state properties namely structural, mechanical, electronic and magnetic properties and thermoelectric behavior of Ru{sub 2}VZ (Z=Si, Ge and Sn) half-metallic ferromagnetic full-Heusler compounds are systematically investigated. These compounds are ferromagnetic and crystallize in the Heusler type L2{sub 1} structure (prototype: Cu{sub 2}MnAl, Fm-3m 225). This result is confirmed for Ru{sub 2}VSi and Ru{sub 2}VSn by experimental work reported by Yin and Nash using high temperature direct reaction calorimetry. The studied materials are half-metallic ferromagnets with a narrow direct band gap in the minority spin channel that amounts to 31 meV, 66 meV and 14 meV for Ru{sub 2}VSi, Ru{sub 2}VGe, and Ru{sub 2}VSn, respectively. The total spin magnetic moment (M{sub tot}) of the considered compounds satisfies a Slater–Pauling type rule for localized magnetic moment systems (M{sub tot}=(N{sub V}−24)µ{sub B}), where N{sub V}=25 is the number of valence electrons in the primitive cell. The Curie temperature within the random phase approximation (RPA) is found to be 23 K, 126 K and 447 K for Ru{sub 2}VSi, Ru{sub 2}VGe and Ru{sub 2}VSn, respectively. Semi-classical Boltzmann transport theories have been used to obtain thermoelectric constants, such as Seebeck coefficient (S), electrical (σ/τ) and thermal conductivity (κ/τ), power factor (PF) and the Pauli magnetic susceptibility (χ). ZT{sub MAX} values of 0.016 (350 K), 0.033 (380 K) and 0.063 (315 K) are achieved for Ru{sub 2}VSi, Ru{sub 2}VGe and Ru{sub 2}VSn, respectively. It is expected that the obtained results might be a trigger in future experimentally interest in this type of full-Heusler compounds. - Graphical abstract: Temperature dependence of figure of merit for Ru{sub 2}VZ (Z=Si, Ge, and Sn) compounds. - Highlights: • The ground state and thermoelectric properties are reported for the first time. • Ru{sub 2}VZ are found to be a half-metallic ferromagnetic full Heusler compound. • The

Electronic and magnetic properties of 3d-metal trioxides superhalogen cluster-doped monolayer MoS2: A first-principles study

International Nuclear Information System (INIS)

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

2014-01-01

Utilizing first-principle calculations, the structural, electronic, and magnetic properties of monolayer MoS 2 doped with 3d transition-metal (TM) atoms and 3d-metal trioxides (TMO 3 ) superhalogen clusters are investigated. 3d-metal TMO 3 superhalogen cluster-doped monolayers MoS 2 almost have negative formation energies except CoO 3 and NiO 3 doped monolayer MoS 2 , which are much lower than those of 3d TM-doped structures. 3d-metal TMO 3 superhalogen clusters are more easily embedded in monolayer MoS 2 than 3d-metal atoms. MnO 3 , FeO 3 , CoO 3 , and NiO 3 incorporated into monolayer MoS 2 are magnetic, and the total magnetic moments are approximately 1.0, 2.0, 3.0, and 4.0 μB per supercell, respectively. MnO 3 and FeO 3 incorporated into monolayer MoS 2 become semiconductors, whereas CoO 3 and NiO 3 incorporated into monolayer MoS 2 become half-metallic. Our studies demonstrate that the half-metallic ferromagnetic nature of 3d-metal TMO 3 superhalogen clusters-doped monolayer MoS 2 has a great potential for MoS 2 -based spintronic device applications. -- Highlights: •TMO 3 superhalogen clusters incorporated into monolayer MoS 2 were investigated. •TMO 3 doped structures have much lower formation energies than TM doped structures. •TMO 3 cluster-doped MoS 2 are thermodynamically favored. •Significant charge transfers between O atoms and Mo atoms in TMO 3 doped structures. •MnO 3 , FeO 3 , CoO 3 , and NiO 3 incorporated into monolayer MoS 2 are magnetic.

Rare earth metal alloy magnets

International Nuclear Information System (INIS)

Harris, I.R.; Evans, J.M.; Nyholm, P.S.

1979-01-01

This invention relates to rare earth metal alloy magnets and to methods for their production. The technique is based on the fact that rare earth metal alloys (for e.g. cerium or yttrium) which have been crumbled to form a powder by hydride formation and decomposition can be used for the fabrication of magnets without the disadvantages inherent in alloy particle size reduction by mechanical milling. (UK)

Metal/metal-oxide interfaces: A surface science approach to the study of adhesion

Energy Technology Data Exchange (ETDEWEB)

Peden, C.H.F.; Kidd, K.B.; Shinn, N.D. (Sandia National Laboratories, Albuquerque, New Mexico 87185-5800 (USA))

1991-05-01

Metal-oxide/metal interfaces play an important role, for example, in the joining of an oxide ceramic to a metal for sealing applications. In order to probe the chemical and physical properties of such an interface, we have performed Auger electron spectroscopic (AES) and temperature programed desorption (TPD) experiments on a model system composed of very thin films of Cr, Fe, Ni, or Cu evaporated onto a very thin thermally grown oxide on a W single crystal. Monolayer films of Fe and Cr were found (by AES) to completely wet the oxide surface upon deposition, and were stable up to temperatures at which the films desorbed ({approx}1300 K). In contrast, monolayer Ni and Cu films formed three-dimensional islands exposing the oxidized W surface either upon annealing (Ni) or even upon room-temperature deposition (Cu). The relative interfacial interaction between the overlayer metal and the oxide, as assessed by TPD, increases in the series Cu{lt}Ni{lt}Fe{lt}Cr. This trend follows the heats of formation of the various oxides of these metals.

Impact of a half-space interface on the wireless link between tiny sensor nodes

NARCIS (Netherlands)

Penkin, D.; Janssen, G.; Yarovoy, A.

2014-01-01

The power budget of a wireless link between two electrically small sensor nodes located close to an interface between two media is studied. The model includes both the propagation channel losses and input impedance of the radio frequency antennas. It is shown that a highly inductive half-space

Magnetic properties of zigzag (0,9 GaAs nanotube doped with 3d transition metals

Directory of Open Access Journals (Sweden)

R Fathi

2016-06-01

Full Text Available of 3d transition metals (Sc, Ti, Cr, Mn , Fe, Co, Ni in both far and close situations were studied based on spin polarised density functional theory using the generalized gradient approximation (LDA with SIESTA code. The electronic structures show that zigzag (0,9 GaAs nanotubes are non-magnetic semiconductors with direct band gap. It was revealed that doping of 11.11 % Fe and Mn concentrations substituted in Ga sites in ferromagnetic phase in far situation and Cr sites in ferromagnetic phase in near situation introduces half metallic behavior with %100 spin polarization. The unique structure of spin polarised energy levels is primarily attributed to strong hybridization of 3d transition metal and its nearest-neighbor As-4p orbitals. The results of this study can be useful for empirical studies on diluted magnetic semiconductors (DMSs and systemic investigation in 3d transitional metals. We suggest that GaAs nanotubes doped by transition metals would have a potential application as a spin polarised electron source for spintronic devices in the future.

The balance between the energies of the symmetric (10(1)over-bar2) twin boundaries and asymmetric basal/prismatic interfaces in hcp metals

Czech Academy of Sciences Publication Activity Database

Paidar, Václav; Ostapovets, Andriy

2017-01-01

Roč. 198, Jul (2017), s. 93-96 ISSN 0167-577X R&D Projects: GA ČR(CZ) GA16-14599S Institutional support: RVO:68378271 ; RVO:68081723 Keywords : defects * twin boundaries * interfaces * basal/prismatic interfaces * hexagonal metals Subject RIV: BM - Solid Matter Physics ; Magnetism; JG - Metallurgy (UFM-A) OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UFM-A) Impact factor: 2.572, year: 2016

Potential barrier heights at metal on oxygen-terminated diamond interfaces

Energy Technology Data Exchange (ETDEWEB)

Muret, P., E-mail: pierre.muret@neel.cnrs.fr; Traoré, A.; Maréchal, A.; Eon, D. [Inst. NEEL, Univ. Grenoble Alpes, F-38042 Grenoble, France and CNRS, Inst. NEEL, F-38042 Grenoble (France); Pernot, J. [Univ. Grenoble Alpes, Inst. NEEL, F-38042 Grenoble, (France); CNRS, Inst. NEEL, F-38042 Grenoble, (France); Institut Universitaire de France, 103 Boulevard Saint-Michel, F-75005 Paris (France); Pinero, J. C.; Villar, M. P.; Araujo, D., E-mail: daniel.araujo@uca.es [Dpto. Ciencias de los Materiales, Universidad de Cádiz, 11510 Puerto Real (Cádiz) (Spain)

2015-11-28

Electrical properties of metal-semiconductor (M/SC) and metal/oxide/SC structures built with Zr or ZrO{sub 2} deposited on oxygen-terminated surfaces of (001)-oriented diamond films, comprised of a stack of lightly p-doped diamond on a heavily doped layer itself homoepitaxially grown on an Ib substrate, are investigated experimentally and compared to different models. In Schottky barrier diodes, the interfacial oxide layer evidenced by high resolution transmission electron microscopy and electron energy losses spectroscopy before and after annealing, and barrier height inhomogeneities accounts for the measured electrical characteristics until flat bands are reached, in accordance with a model which generalizes that by Tung [Phys. Rev. B 45, 13509 (1992)] and permits to extract physically meaningful parameters of the three kinds of interface: (a) unannealed ones, (b) annealed at 350 °C, (c) annealed at 450 °C with the characteristic barrier heights of 2.2–2.5 V in case (a) while as low as 0.96 V in case (c). Possible models of potential barriers for several metals deposited on well defined oxygen-terminated diamond surfaces are discussed and compared to experimental data. It is concluded that interface dipoles of several kinds present at these compound interfaces and their chemical evolution due to annealing are the suitable ingredients that are able to account for the Mott-Schottky behavior when the effect of the metal work function is ignored, and to justify the reverted slope observed regarding metal work function, in contrast to the trend always reported for all other metal-semiconductor interfaces.

Corrosion at the Polymer-Metal Interface in Artificial Seawater Solutions

Directory of Open Access Journals (Sweden)

Amelia M. Anderson-Wile

2012-01-01

Full Text Available Polymer components for liquid sealing applications are employed in a variety of potentially corrosive environments, such as seawater. Frequently, corrosion of the metal is found at or adjacent to the rubber-metal interface rather than at a noncontact area. The corrosion of different metal alloys (titanium, bronze, nickel, aluminum, 316 stainless steel, and 4130 steel in combination with rubber O-rings (Buna-N and EPDM of varying internal diameters and cross-sectional shapes in seawater over a period of four years is described herein. The corrosion of some metals (i.e., 4130 stainless steel was found to be accelerated through interaction with Buna-N rubber O-rings. Theories to account for corrosion at the polymer-metal interface, especially with respect to polymer composition and O-ring size and shape, are discussed.

SPP propagation in nonlinear glass-metal interface

KAUST Repository

Sagor, Rakibul Hasan; Alsunaidi, Mohammad A.; Ooi, Boon S.

2011-01-01

The non-linear propagation of Surface-Plasmon-Polaritons (SPP) in single interface of metal and chalcogenide glass (ChG) is considered. A time domain simulation algorithm is developed using the Finite Difference Time Domain (FDTD) method

Magnetic properties of the three-dimensional Ising model with an interface amorphization

International Nuclear Information System (INIS)

Benyoussef, A.; El Kenz, A.; Saber, M.

1993-09-01

A three-dimensional ferromagnetic Ising model with an interface amorphization is investigated with the use of the effective field theory. Phase diagrams and reduced magnetization curves of interface and bulks are studied. We obtain a number of characteristic behaviour such as the possibility of the reentrant phenomena and a large depression of interface magnetization. (author). 21 refs, 5 figs

Half-sandwich cobalt complexes in the metal-organic chemical vapor deposition process

Energy Technology Data Exchange (ETDEWEB)

Georgi, Colin [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany); Hapke, Marko; Thiel, Indre [Leibniz-Institut für Katalyse e.V. an der Universität Rostock (LIKAT), Albert-Einstein-Straße 29a, Rostock 18059 (Germany); Hildebrandt, Alexander [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany); Waechtler, Thomas; Schulz, Stefan E. [Fraunhofer Institute of Electronic Nano Systems (ENAS), Technologie-Campus 3, Chemnitz 09126 (Germany); Technische Universität Chemnitz, Center for Microtechnologies (ZfM), Chemnitz 09107 (Germany); Lang, Heinrich, E-mail: heinrich.lang@chemie.tu-chemnitz.de [Technische Universität Chemnitz, Faculty of Natural Science, Institute of Chemistry, Inorganic Chemistry, Chemnitz 09107 (Germany)

2015-03-02

A series of cobalt half-sandwich complexes of type [Co(η{sup 5}-C{sub 5}H{sub 5})(L)(L′)] (1: L, L′ = 1,5-hexadiene; 2: L = P(OEt){sub 3}, L′ = H{sub 2}C=CHSiMe{sub 3}; 3: L = L′ = P(OEt){sub 3}) has been studied regarding their physical properties such as the vapor pressure, decomposition temperature and applicability within the metal-organic chemical vapor deposition (MOCVD) process, with a focus of the influence of the phosphite ligands. It could be shown that an increasing number of P(OEt){sub 3} ligands increases the vapor pressure and thermal stability of the respective organometallic compound. Complex 3 appeared to be a promising MOCVD precursor with a high vapor pressure and hence was deposited onto Si/SiO{sub 2} (100 nm) substrates. The resulting reflective layer is closed, dense and homogeneous, with a slightly granulated surface morphology. X-ray photoelectron spectroscopy (XPS) studies demonstrated the formation of metallic cobalt, cobalt phosphate, cobalt oxide and cobalt carbide. - Highlights: • Thermal studies and vapor pressure measurements of cobalt half-sandwich complexes was carried out. • Chemical vapor deposition with cobalt half-sandwich complexes is reported. • The use of Co-phosphites results in significant phosphorous-doped metallic layers.

The half-metallic ferromagnet NiMnSb; a positron-annihilation study

International Nuclear Information System (INIS)

Hanssen, K.

1988-04-01

The electronic structure of NiMnSb is investigated by means of spin-polarized measurements of the angular correlation of annihilation radiation. NiMnSb is predicted to be a half-metallic ferromagnet. The experimental set-up and the application of the Korringa-Kohn-Rostoker (KKR) method to the calculation of the two-photon momentum density are discussed. To interpret the experimental data, the electronic structure, the Fermi surface and the two-photon momentum density have been calculated according to the KKR method. The calculations, based on self-consistent potentials evaluated according to the augmented-spherical-wave method, were performed scalar-relativistically. From the measured distribution the sum and difference of the spin-dependent momentum densities are obtained once integrated along three different directions in p(over→) space, namely , and . The distributions show a clear impression of the majority-spin Fermi-surface. A good quantitative agreement between theory and experiment is established. From this analysis a value for the 'three-photon-difference effect' in NiMnSb is established of (8.4±0.1).10 -3 . To test in particular the half-metallic nature of the band structure the experimental distributions are compared with theoretical ones obtained from modelled band structures in which small numbers of electrons near the Fermi level are transferred from one spin population to the other. The best agreement is obtained for a band occupation in which no electrons are transferred, i.e. for the half-metallic state

Island shape, size and interface dependency on electronic and magnetic properties of graphene hexagonal-boron nitride (h-BN) in-plane hybrids

Science.gov (United States)

Akman, Nurten; Özdoğan, Cem

2018-04-01

We systematically investigate the energetics of ion implantation, stability, electronic, and magnetic properties of graphene/hexagonal boron nitrate (h-BN) in-plane hybrids through first principle calculations. We consider hexagonal and triangular islands in supercells of graphene and h-BN layouts. In the case of triangular islands, both phases mix with each other by either solely Csbnd N or Csbnd B bonds. We also patterned triangles with predominating Csbnd N or Csbnd B bonds at their interfaces. The energetics of island implantation is discussed in detail. Formation energies point out that the island implantation could be even exothermic for all hybrids studied in this work. Effects of size and shape of the island, and dominating bonding sort at the island-layout interfaces on the stability, band gap, and magnetic properties of hybrids are studied particularly. The hybrids become more stable with increasing island size. Regardless of the layout, hybrids with hexagonal islands are all non-magnetic and semiconducting. One can thus open a band gap in the semimetallic graphene by mixing it with the h-BN phase. In general, hybrids containing graphene triangles show metallic property and exhibit considerable amount of magnetic moments for possible localized spin utilizations. Total magnetic moment of hybrids with both graphene and h-BN layouts increases with growing triangle island as well. The spin densities of magnetic hybrids are derived from interfaces of the islands and diminish towards their center. We suggest that the increase in stability and magnetic moment depend on the number of atoms at the interfaces rather than the island size.

Influence of semiconductor/metal interface geometry in an EMR sensor

KAUST Repository

Sun, Jian

2013-02-01

The extraordinary magnetoresistance (EMR) is well known to be strongly dependent on geometric parameters. While the influence of the aspect ratios of the metal and semiconductor areas has been thoroughly investigated, the geometry of the semiconductor/metal interface has been neglected so far. However, from a fabrication point of view, this part plays a crucial role. In this paper, the performance of a bar-type hybrid EMR sensor is investigated by means of finite element method and experiments with respect to the hybrid interface geometry. A 3-D model has been developed, which simulates the EMR effect in case of fields in different directions. The semiconductor/metal interface has been investigated in terms of different layer thicknesses and overlaps. The results show that those parameters can cause a change in the output sensitivity of 2%-10%. In order to maintain a high sensitivity and keep the fabrication relatively simple and at low cost, a device with a thin metal shunt having a large overlap on the top of the semiconductor bar would provide the best solution. © 2001-2012 IEEE.

Adhesion and failure analysis of metal-polymer interface in flexible printed circuits boards

Science.gov (United States)

Park, Sanghee; Kim, Ye Chan; Choi, Kisuk; Chae, Heeyop; Suhr, Jonghwan; Nam, Jae-Do

2017-12-01

As device miniaturization in microelectronics is currently requested in the development of high performance device, which usually include highly-integrated metal-polyimide multilayer structures. A redistribution layer (RDL) process is currently emerging as one of the most advance fabrication techniques for on-chip interconnect and packaging. One of the major issues in this process is the poor adhesion of the metal-polyimide interfaces particularly in flexible circuit boards due to the flexibility and bendability of devices. In this study, low pressure O2 plasma treatment was investigated to improve the adhesion of metal-polyimide interfaces, using inductively coupled plasma (ICP) treatment. We identified that the adhesion of metal-polyimide interfaces was greatly improved by the surface roughness control providing 46.1 MPa of shear force in the ball shear test after O2 plasma treatment, compared 14.2 MPa without O2 plasma treatment. It was seemingly due to the fact that the adhesion in metal-polyimide interfaces was improved by a chemical conversion of C=O to C-O bonds and by a ring opening reaction of imide groups, which was confirmed with FT-IR analysis. In the finite element numerical analysis of metal-polyimide interfaces, the O2 plasma treated interface showed that the in-plane stress distribution and the vertical directional deformation agreed well with real failure modes in flexible circuits manufacturing.

Injection of holes at indium tin oxide/dendrimer interface: An explanation with new theory of thermionic emission at metal/organic interfaces

International Nuclear Information System (INIS)

Peng Yingquan; Lu Feiping

2006-01-01

The traditional theory of thermionic emission at metal/inorganic crystalline semiconductor interfaces is no longer applicable for the interface between a metal and an organic semiconductor. Under the assumption of thermalization of hot carriers in the organic semiconductor near the interface, a theory for thermionic emission of charge carriers at metal/organic semiconductor interfaces is developed. This theory is used to explain the experimental result from Samuel group [J.P.J. Markham, D.W. Samuel, S.-C. Lo, P.L. Burn, M. Weiter, H. Baessler, J. Appl. Phys. 95 (2004) 438] for the injection of holes from indium tin oxide into the dendrimer based on fac-tris(2-phenylpyridyl) iridium(III)

Hybrid Spintronic Structures With Magnetic Oxides and Heusler Alloys

DEFF Research Database (Denmark)

Xu, Y. B.; Hassan, S. S. A.; Wong, P. K. J.

2008-01-01

Hybrid spintronic structures, integrating half-metallic magnetic oxides and Heusler alloys with their predicted high spin polarization, are important for the development of second-generation spintronics with high-efficient spin injection. We have synthesized epitaxial magnetic oxide Fe3O4 on Ga......As(100) and the unit cell of the Fe3O4 was found to be rotated by 45 degrees to match the gallium arsenide GaAs. The films were found to have a bulk-like moment down to 3-4 nm and a low coercivity indicating a high-quality magnetic interface. The magnetization hysteresis loops of the ultrathin films...... are controlled by uniaxial magnetic anisotropy. The dynamic response of the sample shows a heavily damped precessional response to the applied field pulses. In the Heusler alloy system of Co-2 MnGa on GaAs, we found that the magnetic moment was reduced for thicknesses down to 10 nm, which may account...

Interface Schottky barrier engineering via strain in metal-semiconductor composites

Science.gov (United States)

Ma, Xiangchao; Dai, Ying; Yu, Lin; Huang, Baibiao

2016-01-01

The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation demonstrates that strain can be an effective way to decrease the interface SBH and that the n-type SBH can be more effectively decreased than the p-type SBH. Astonishingly, strain affects the interface SBH mainly by changing the intrinsic properties of Au and TiO2, whereas the interfacial potential alignment is almost independent of strain due to two opposite effects, which are induced by strain at the interfacial region. These observed trends can be understood on the basis of the general free-electron gas model of typical metals, the tight-binding theory and the crystal-field theory, which suggest that similar trends may be generalized for many other metal-semiconductor heterostructures. Given the commonness and tunability of strain in typical heterostructures, we anticipate that the tunability of the interface SBH with strain described here can provide an alternative effective way for realizing more efficient applications of relevant heterostructures.The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation

Simulation of Magnetic Phenomena at Realistic Interfaces

KAUST Repository

Grytsyuk, Sergiy

2016-01-01

(4d) and ferromagnetic 3d-metal interfaces and their dependences on aspects such as interdiffusion, surface oxidation, thin film thickness and lattice mismatch. We find that changes of structural details strongly alter the electronic states, which

Regularities of magnetic field penetration into half-space in type-II superconductors

International Nuclear Information System (INIS)

Medvedev, Yu.V.; Krasnyuk, I.B.

2003-01-01

The equations, modeling the distributions of the magnetic field induction and current density in the half-space with an account of the exponential volt-ampere characteristics, are obtained. The velocity of the magnetization front propagation by the assigned average rate of the change by the time of the external magnetic field at the sample boundary is determined. The integral condition for the electric resistance, nonlinearly dependent on the magnetic field, by accomplishing whereof the magnetic flux penetrates into the sample with the finite velocity is indicated. The analytical representation of the equation with the exponential boundary mode, which models the change in the magnetic field at the area boundary, is pointed out [ru

Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO{sub 6}: DFT study

Energy Technology Data Exchange (ETDEWEB)

Aharbil, Y. [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Labrim, H. [Unité Science de la Matière/DERS/Centre National de l’Energie, des Sciences et des Techniques Nucléaires (CNESTEN), Rabat (Morocco); Benmokhtar, S.; Haddouch, M. Ait [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco); Belhaj, A. [LIRST, Département de Physique, Faculté Poly-disciplinaire, Université Sultan Moulay Slimane, Béni Mellal (Morocco); Ez-Zahraouy, H.; Benyoussef, A. [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco)

2016-11-01

Using the spin polarized density functional theory (DFT) and exploring the Plane-Wave Self-Consistent Field (PWscf) code implemented in Quantum-ESPRESSO package, we investigate the effect of the Oxygen vacancies (V{sub O}) and the Oxygen interstitial (O{sub i}) on the double perovskite BaSrNiWO{sub 6}. This deals with the magnetic ordering and the electronic structure in such a pure sample exhibiting the insulating anti-ferromagnetic (AFM) state. This study shows that the presence of oxygen deficient defects converts the insulating to half metal with ferromagnetic or anti-ferromagnetic states. The magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell. However, it has been shown that the Oxygen interstitial preserves the anti-ferromagnetic propriety. We have computed the formation energies of different positions of the Oxygen vacancy (V{sub O}) and the Oxygen interstitial (O{sub i}) in the BaSrNiWO{sub 6} compound. We showed that the formation of V{sub O} is easier and vice versa for the O{sub i} formation. The obtained results reveal(V{sub O}) and the Oxygen interstitial (O{sub i}) that the anti-ferromagnetic can be converted to ferromagnetic in the double perovskite BaSrNiWO{sub 6} induced by Oxygen vacancies V{sub O}. - Highlights: • We have studied the ferromagnetism and Half Metallicity in Double Perovskite BaSrNiWO{sub 6}. • We have applied the Ab-inito calculations using the DFT approach. • We showed the effects induced by Oxygen Vacancies and Oxygen interstitial. • We found that the magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell.

A novel technique to measure interface trap density in a GaAs MOS capacitor using time-varying magnetic fields

Energy Technology Data Exchange (ETDEWEB)

Choudhury, Aditya N. Roy, E-mail: aditya@physics.iisc.ernet.in; Venkataraman, V. [Dept. of Physics, Indian Institute of Science, Bangalore – 560012 (India)

2016-05-23

Interface trap density (D{sub it}) in a GaAs metal-oxide-semiconductor (MOS) capacitor can be measured electrically by measuring its impedance, i.e. by exciting it with a small signal voltage source and measuring the resulting current through the circuit. We propose a new method of measuring D{sub it} where the MOS capacitor is subjected to a (time-varying) magnetic field instead, which produces an effect equivalent to a (time-varying) voltage drop across the sample. This happens because the electron chemical potential of GaAs changes with a change in an externally applied magnetic field (unlike that of the gate metal); this is not the voltage induced by Faraday’s law of electromagnetic induction. So, by measuring the current through the MOS, D{sub it} can be found similarly. Energy band diagrams and equivalent circuits of a MOS capacitor are drawn in the presence of a magnetic field, and analyzed. The way in which a magnetic field affects a MOS structure is shown to be fundamentally different compared to an electrical voltage source.

COERCIVE FORCE IN THE SYSTEM OF FERROMAGNETIC GRANULES FOR HALF METAL CrO2 WITH PERCOLATION CONDUCTIVITY

Directory of Open Access Journals (Sweden)

N. V. Dalakova

2017-10-01

Full Text Available Magnetic and magnetoresistive properties of several samples of compacted powders of ferromagnetic half-metal CrO2, consisting of needle-shaped or spherical nanoparticles coated with thin dielectric shells, were investigated in wide temperature range. The temperature dependence of the coercive force Hc(T is compared with the temperature dependence of the field of maximum of positive tunneling magnetoresistance Hp(T. The dependence of Hp(T was nonmonotonic one. It is found that in the low-temperature range (4.2 ÷ 70 K the ratio Hp ≈ Hc, expected for compacted ferromagnetic powders with particles of submicron sizes, does not fulfilled. It is assumed that the possible reason of the difference between Hp and Hc is the mismatch between the orientation of the global magnetization of the entire sample and the orientations of the magnetic moments in some part of granules that form the optimal conducting channels at low temperatures. Such a mismatch may be due to the multidomain granules are more prone to the formation of optimal conducting chains in the transport channels. That leads to a change in the mechanism of magnetization reversal in these channels and to violation of the ratio Hp ≈ Hc.

Single-magnet rotary flowmeter for liquid metals

OpenAIRE

Priede, Jānis; Buchenau, Dominique; Gerbeth, Gunter

2010-01-01

We present a theory of single-magnet flowmeter for liquid metals and compare it with experimental results. The flowmeter consists of a freely rotating permanent magnet, which is magnetized perpendicularly to the axle it is mounted on. When such a magnet is placed close to a tube carrying liquid metal flow, it rotates so that the driving torque due to the eddy currents induced by the flow is balanced by the braking torque induced by the rotation itself. The equilibrium rotation rate, which var...

Energy band alignment at ferroelectric/electrode interface determined by photoelectron spectroscopy

International Nuclear Information System (INIS)

Chen Feng; Wu Wen-Bin; Li Shun-Yi; Klein Andreas

2014-01-01

The most important interface-related quantities determined by band alignment are the barrier heights for charge transport, given by the Fermi level position at the interface. Taking Pb(Zr,Ti)O 3 (PZT) as a typical ferroelectric material and applying X-ray photoelectron spectroscopy (XPS), we briefly review the interface formation and barrier heights at the interfaces between PZT and electrodes made of various metals or conductive oxides. Polarization dependence of the Schottky barrier height at a ferroelectric/electrode interface is also directly observed using XPS. (topical review - magnetism, magnetic materials, and interdisciplinary research)

Electronic and Magnetic Properties of Transition-Metal Oxide Nanocomposites: A Tight-Binding Modeling at Mesoscale

Science.gov (United States)

Tai, Yuan-Yen; Zhu, Jian-Xin

Transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new functionalities can arise, which are absent in individual components. In this talk, I will present an overview on our recent efforts in theoretical understanding of the electronic and magnetic properties TMO nanocomposites. In particular, I will introduce our recently developed tight-binding modeling of these properties arising from the interplay of competing interactions at the interfaces of planar and pillar nanocomposites. Our theoretical tool package will provide a unique capability to address the emergent phenomena in TMO nanocomposites and their mesoscale response to such effects like strain and microstructures at the interfaces, and ultimately help establish design principles of new multifunctionality with TMOs. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at LANL under Contract No. DE-AC52-06NA25396, and was supported by the LANL LDRD Program.

Energy-level alignment at metal-organic and organic-organic interfaces

NARCIS (Netherlands)

Veenstra, Sjoerd; Jonkman, H.T.

2003-01-01

This article reports on the electronic structure at interfaces found in organic semiconductor devices. The studied organic materials are C-60 and poly (para-phenylenevinylene) (PPV)-like oligomers, and the metals are polycrystalline Au and Ag. To measure the energy levels at these interfaces,

Decontamination of aqueous effluents containing metallic cations or anions by iron oxides under the action of a magnetic field

International Nuclear Information System (INIS)

Goncalves, M. A.; Camilo, R. L.; Cohen, V. H.; Yamaura, M.

1999-01-01

This work deals with a review of decontamination processes of aqueous effluents containing metallic cations and anions by using iron oxides as adsorber. Conditions to obtain the different iron oxides and adsorption capacities for cations and anions are presented and precipitation and/or adsorption mechanisms studies under the point of view of oxide-interface phenomena are described. Emphasis will be applied to the magnetite combined with inorganic exchanger or liquid extractants which magnetic properties has been used to enhance metals removal. Experimental results of a synthetic magnetite production and its adsorption capacity as a function of a magnetic field intensity are also showed. (authors)

Optical magnetism and plasmonic Fano resonances in metal-insulator-metal oligomers.

Science.gov (United States)

Verre, R; Yang, Z J; Shegai, T; Käll, M

2015-03-11

The possibility of achieving optical magnetism at visible frequencies using plasmonic nanostructures has recently been a subject of great interest. The concept is based on designing structures that support plasmon modes with electron oscillation patterns that imitate current loops, that is, magnetic dipoles. However, the magnetic resonances are typically spectrally narrow, thereby limiting their applicability in, for example, metamaterial designs. We show that a significantly broader magnetic response can be realized in plasmonic pentamers constructed from metal-insulator-metal (MIM) sandwich particles. Each MIM unit acts as a magnetic meta-atom and the optical magnetism is rendered quasi-broadband through hybridization of the in-plane modes. We demonstrate that scattering spectra of individual MIM pentamers exhibit multiple Fano resonances and a broad subradiant spectral window that signals the magnetic interaction and a hierarchy of coupling effects in these intricate three-dimensional nanoparticle oligomers.

Polar catastrophe at the MgO(100)/SnO2(110) interface

KAUST Repository

Albar, Arwa

2016-11-14

First principles calculations, based on density functional theory, are used to investigate the structural and electronic properties of the epitaxial MgO(100)/SnO2(110) interface of wide band gap insulators. Depending on the interface termination, nonmagnetic metallic and half-metallic interface states are observed. The formation of these states is explained by a polar catastrophe model for nonpolar-polar interfaces. Strong lattice distortions and buckling develop in SnO2, which influence the interface properties as the charge discontinuity is partially screened. Already a single unit cell of SnO2 is sufficient to drive the polar catastrophe scenario. © 2016 The Royal Society of Chemistry.

A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces.

Science.gov (United States)

Yu, Liping; Zunger, Alex

2014-10-13

The discovery of conductivity and magnetism at the polar-nonpolar interfaces of insulating nonmagnetic oxides such as LaAlO3 and SrTiO3 has raised prospects for attaining interfacial functionalities absent in the component materials. Yet, the microscopic origin of such emergent phenomena remains unclear, posing obstacles to design of improved functionalities. Here we present first principles calculations of electronic and defect properties of LaAlO3/SrTiO3 interfaces and reveal a unifying mechanism for the origins of both conductivity and magnetism. We demonstrate that the polar discontinuity across the interface triggers thermodynamically the spontaneous formation of certain defects that in turn cancel the polar field induced by the polar discontinuity. The ionization of the spontaneously formed surface oxygen vacancy defects leads to interface conductivity, whereas the unionized Ti-on-Al antisite defects lead to interface magnetism. The proposed mechanism suggests practical design principles for inducing and controlling both conductivity and magnetism at general polar-nonpolar interfaces.

Dynamic Stabilization of Metal Oxide–Water Interfaces

Energy Technology Data Exchange (ETDEWEB)

McBriarty, Martin E.; von Rudorff, Guido Falk; Stubbs, Joanne E.; Eng, Peter J.; Blumberger, Jochen; Rosso, Kevin M.

2017-02-08

The interaction of water with metal oxide surfaces plays a crucial role in the catalytic and geochemical behavior of metal oxides. In a vast majority of studies, the interfacial structure is assumed to arise from a relatively static lowest energy configuration of atoms, even at room temperature. Using hematite (α-Fe2O3) as a model oxide, we show through a direct comparison of in situ synchrotron X-ray scattering with density functional theory-based molecular dynamics simulations that the structure of the (1102) termination is dynamically stabilized by picosecond water exchange. Simulations show frequent exchanges between terminal aquo groups and adsorbed water in locations and with partial residence times consistent with experimentally determined atomic sites and fractional occupancies. Frequent water exchange occurs even for an ultrathin adsorbed water film persisting on the surface under a dry atmosphere. The resulting time-averaged interfacial structure consists of a ridged lateral arrangement of adsorbed water molecules hydrogen bonded to terminal aquo groups. Surface pKa prediction based on bond valence analysis suggests that water exchange will influence the proton-transfer reactions underlying the acid/base reactivity at the interface. Our findings provide important new insights for understanding complex interfacial chemical processes at metal oxide–water interfaces.

Interaction phenomena at reactive metal/ceramic interfaces.

Energy Technology Data Exchange (ETDEWEB)

McDeavitt, S. M.; Billings, G. W.; Indacochea, J. E.

2000-11-03

The objective of this study was to understand the interface chemical reactions between stable ceramics and reactive liquid metals, and developing microstructure. Experiments were conducted at elevated temperatures where small metal samples of Zr and Zr-alloy were placed on top of selected oxide and non-oxide ceramic substrates (Y{sub 2}O{sub 3}, ZrN, ZrC, and HfC). The sample stage was heated in high-purity argon to about 2000 C, held in most cases for five minutes at the peak temperature, and then cooled to room temperature at {approximately}20 c/min. An external video camera was used to monitor the in-situ wetting and interface reactions. Post-test examinations of the systems were conducted by scanning electron microscopy and energy dispersive spectroscopy. It was determined that the Zr and the Zr-alloy are very active in the wetting of stable ceramics at elevated temperatures. In addition, in some systems, such as Zr/ZrN, a reactive transition phase formed between the ceramic and the metal. In other systems, such as Zr/Y{sub 2}O{sub 3}, Zr/ZrC and Zr/HfC, no reaction products formed, but a continuous and strong joint developed under these circumstances also.

Superconductivity and magnetic order in the noncentrosymmetric half-Heusler compound ErPdBi

NARCIS (Netherlands)

Pan, Y.; Nikitin, A.M.; Bay, T.V.; Huang, Y.K.; Paulsen, C.; Yan, B.H.; de Visser, A.

2013-01-01

We report superconductivity at Tc = 1.22 K and magnetic order at TN = 1.06\\ K in the semimetallic noncentrosymmetric half-Heusler compound ErPdBi. The upper critical field, Bc2, has an unusual quasi-linear temperature variation and reaches a value of 1.6 T for T - 0 . Magnetic order is found below

Chelating capture and magnetic removal of non-magnetic heavy metal substances from soil

Science.gov (United States)

Fan, Liren; Song, Jiqing; Bai, Wenbo; Wang, Shengping; Zeng, Ming; Li, Xiaoming; Zhou, Yang; Li, Haifeng; Lu, Haiwei

2016-02-01

A soil remediation method based on magnetic beneficiation is reported. A new magnetic solid chelator powder, FS@IDA (core-shell Fe3O4@SiO2 nanoparticles coated with iminodiacetic acid chelators), was used as a reactive magnetic carrier to selectively capture non-magnetic heavy metals in soil by chelation and removal by magnetic separation. FS@IDA was prepared via inorganic-organic and organic synthesis reactions that generated chelating groups on the surface of magnetic, multi-core, core-shell Fe3O4@SiO2 (FS) nanoparticles. These reactions used a silane coupling agent and sodium chloroacetate. The results show that FS@IDA could chelate the heavy metal component of Cd, Zn, Pb, Cu and Ni carbonates, lead sulfate and lead chloride in water-insoluble salt systems. The resulting FS@IDA-Cd and FS@IDA-Pb chelates could be magnetically separated, resulting in removal rates of approximately 84.9% and 72.2% for Cd and Pb, respectively. FS@IDA could not remove the residual heavy metals and those bound to organic matter in the soil. FS@IDA did not significantly alter the chemical composition of the soil, and it allowed for fast chelating capture, simple magnetic separation and facilitated heavy metal elution. FS@IDA could also be easily prepared and reprocessed.

Field-induced resistance switching at metal/perovskite manganese oxide interface

International Nuclear Information System (INIS)

Ohkubo, I.; Tsubouchi, K.; Harada, T.; Kumigashira, H.; Itaka, K.; Matsumoto, Y.; Ohnishi, T.; Lippmaa, M.; Koinuma, H.; Oshima, M.

2008-01-01

Planar type metal/insulator/metal structures composed of an epitaxial perovskite manganese oxide layer and various metal electrodes were prepared for electric-field-induced resistance switching. Only the electrode pairs including Al show good resistance switching and the switching ratio reaches its maximum of 1000. This resistance switching occurs around the interface between Al electrodes and epitaxial perovskite manganese oxide thin films

Current at Metal-Organic Interfaces

Science.gov (United States)

Kern, Klaus

2012-02-01

Charge transport through atomic and molecular constrictions greatly affects the operation and performance of organic electronic devices. Much of our understanding of the charge injection and extraction processes in these systems relays on our knowledge of the electronic structure at the metal-organic interface. Despite significant experimental and theoretical advances in studying charge transport in nanoscale junctions, a microscopic understanding at the single atom/molecule level is missing. In the present talk I will present our recent results to probe directly the nanocontact between single molecules and a metal electrode using scanning probe microscopy and spectroscopy. The experiments provide unprecedented microscopic details of single molecule and atom junctions and open new avenues to study quantum critical and many body phenomena at the atomic scale. Implications for energy conversion devices and carbon based nanoelectronics will also be discussed.

Reduction in the interface-states density of metal-oxide-semiconductor field-effect transistors fabricated on high-index Si (114) surfaces by using an external magnetic field

International Nuclear Information System (INIS)

Molina, J.; De La Hidalga, J.; Gutierrez, E.

2014-01-01

After fabrication of Metal-Oxide-Semiconductor Field-Effect Transistor (MOSFET) devices on high-index silicon (114) surfaces, their threshold voltage (Vth) and interface-states density (Dit) characteristics were measured under the influence of an externally applied magnetic field of B = 6 μT at room temperature. The electron flow of the MOSFET's channel presents high anisotropy on Si (114), and this effect is enhanced by using an external magnetic field B, applied parallel to the Si (114) surface but perpendicular to the electron flow direction. This special configuration results in the channel electrons experiencing a Lorentzian force which pushes the electrons closer to the Si (114)-SiO 2 interface and therefore to the special morphology of the Si (114) surface. Interestingly, Dit evaluation of n-type MOSFETs fabricated on Si (114) surfaces shows that the Si (114)-SiO 2 interface is of high quality so that Dit as low as ∼10 10  cm −2 ·eV −1 are obtained for MOSFETs with channels aligned at specific orientations. Additionally, using both a small positive Vds ≤ 100 mV and B = 6 μT, the former Dit is reduced by 35% in MOSFETs whose channels are aligned parallel to row-like nanostructures formed atop Si (114) surfaces (channels having a 90° rotation), whereas Dit is increased by 25% in MOSFETs whose channels are aligned perpendicular to these nanostructures (channels having a 0° rotation). From these results, the special morphology of a high-index Si (114) plane having nanochannels on its surface opens the possibility to reduce the electron-trapping characteristics of MOSFET devices having deep-submicron features and operating at very high frequencies

Influence of quantizing magnetic field and Rashba effect on indium arsenide metal-oxide-semiconductor structure accumulation capacitance

Science.gov (United States)

Kovchavtsev, A. P.; Aksenov, M. S.; Tsarenko, A. V.; Nastovjak, A. E.; Pogosov, A. G.; Pokhabov, D. A.; Tereshchenko, O. E.; Valisheva, N. A.

2018-05-01

The accumulation capacitance oscillations behavior in the n-InAs metal-oxide-semiconductor structures with different densities of the built-in charge (Dbc) and the interface traps (Dit) at temperature 4.2 K in the magnetic field (B) 2-10 T, directed perpendicular to the semiconductor-dielectric interface, is studied. A decrease in the oscillation frequency and an increase in the capacitance oscillation amplitude are observed with the increase in B. At the same time, for a certain surface accumulation band bending, the influence of the Rashba effect, which is expressed in the oscillations decay and breakdown, is traced. The experimental capacitance-voltage curves are in a good agreement with the numeric simulation results of the self-consistent solution of Schrödinger and Poisson equations in the magnetic field, taking into account the quantization, nonparabolicity of dispersion law, and Fermi-Dirac electron statistics, with the allowance for the Rashba effect. The Landau quantum level broadening in a two-dimensional electron gas (Lorentzian-shaped density of states), due to the electron scattering mechanism, linearly depends on the magnetic field. The correlation between the interface electronic properties and the characteristic scattering times was established.

First-principles calculations of a half-metallic ferromagnet zinc blende Zn{sub 1−x}V{sub x}Te

Energy Technology Data Exchange (ETDEWEB)

El Amine Monir, M.; Baltache, H. [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Azam, Sikander [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif (Algeria); Al-Douri, Y. [Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Ali, Roshan [Materials Modeling Lab, Department of Physics, Post Graduate Jahanzeb College, Swat (Pakistan)

2015-03-15

First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn{sub 1−x}V{sub x}Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn{sub 1−x}V{sub x}Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C{sub 11}, C{sub 12} and C{sub 44} are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn{sub 0.50}V{sub 0.50}Te and Zn{sub 0.75}V{sub 0.25}Te exhibit a half-metallic character, while Zn{sub 0.25}V{sub 0.75}Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ{sub x}(d) and Δ{sub x}(pd) produced by the V(3d)-doped and s(p)–d exchange constants N{sub 0α} (conduction band) and N{sub 0β} (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ{sub B} and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time.

Preserving half-metallic surface states in Cr O2 : Insights into surface reconstruction rules

Science.gov (United States)

Deng, Bei; Shi, X. Q.; Chen, L.; Tong, S. Y.

2018-04-01

The issue of whether the half-metallic (HM) nature of Cr O2 could be retained at its surface has been a standing problem under debate for a few decades, but until now is still controversial. Here, based on the density functional theory calculations we show, in startling contrast to the previous theoretical understandings, that the surfaces of Cr O2 favorably exhibit a half-metallic-semiconducting (SmC) transition driven by means of a surface electronic reconstruction largely attributed to the participation of the unexpected local charge carriers (LCCs), which convert the HM double exchange surface state into a SmC superexchange state and in turn, stabilize the surface as well. On the basis of the LCCs model, a new insight into the surface reconstruction rules is attained. Our novel finding not only provided an evident interpretation for the widely observed SmC character of Cr O2 surface, but also offered a novel means to improve the HM surface states for a variety of applications in spintronics and superconductors, and promote the experimental realization of the quantum anomalous Hall effect in half-metal based systems.

Multifunctional magnetic-responsive hydrogels to engineer tendon-to-bone interface.

Science.gov (United States)

Silva, Elsa D; Babo, Pedro S; Costa-Almeida, Raquel; Domingues, Rui M A; Mendes, Bárbara B; Paz, Elvira; Freitas, Paulo; Rodrigues, Márcia T; Granja, Pedro L; Gomes, Manuela E

2017-06-11

Photocrosslinkable magnetic hydrogels are attracting great interest for tissue engineering strategies due to their versatility and multifunctionality, including their remote controllability ex vivo, thus enabling engineering complex tissue interfaces. This study reports the development of a photocrosslinkable magnetic responsive hydrogel made of methacrylated chondroitin sulfate (MA-CS) enriched with platelet lysate (PL) with tunable features, envisioning their application in tendon-to-bone interface. MA-CS coated iron-based magnetic nanoparticles were incorporated to provide magnetic responsiveness to the hydrogel. Osteogenically differentiated adipose-derived stem cells and/or tendon-derived cells were encapsulated within the hydrogel, proliferating and expressing bone- and tendon-related markers. External magnetic field (EMF) application modulated the swelling, degradation and release of PL-derived growth factors, and impacted both cell morphology and the expression and synthesis of tendon- and bone-like matrix with a more evident effect in co-cultures. Overall, the developed magnetic responsive hydrogel represents a potential cell carrier system for interfacial tissue engineering with EMF-controlled properties. Copyright © 2017 Elsevier Inc. All rights reserved.

Novel routes to metal nanoparticles : electrodeposition and reactions at liquid-liquid interfaces

OpenAIRE

Johans, Christoffer

2003-01-01

This thesis considers the nucleation and growth, synthesis, and catalytic application of metallic nanoparticles at liquid|liquid interfaces. It comprises five publications, a previously unpublished synthesis of polymer coated palladium nanoparticles, and an introduction to the relevant literature. Three publications are concerned with electrodeposition of metal nanoparticles at liquid|liquid interfaces. One publication and the results presented here consider the synthesis of silver and pallad...

Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations

Science.gov (United States)

Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.; Charles, James; Miao, Kai; Kubis, Tillmann; Fisher, Timothy S.

2017-02-01

Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to the interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi2-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used "mixing rules" to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi2-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with

Tuning the Magnetic Anisotropy at a Molecule-Metal Interface

DEFF Research Database (Denmark)

Bairagi, K.; Bellec, A.; Repain, V.

2015-01-01

We demonstrate that a C60 overlayer enhances the perpendicular magnetic anisotropy of a Co thin film, inducing an inverse spin reorientation transition from in plane to out of plane. The driving force is the C60/Co interfacial magnetic anisotropy that we have measured quantitatively in situ...

Dynamic Sensing of Localized Corrosion at the Metal/Solution Interface

Directory of Open Access Journals (Sweden)

Shenhao Chen

2012-04-01

Full Text Available A Mach-Zehnder interferometer is employed to detect localized corrosion at the metal/solution interface in the potentiodynamic sweep of the iron electrode in solutions. During the electrochemical reactions, local variations of the electrolyte’s refractive index, which correlate with the concentration of dissolved species, change the optical path length (OPL of the object beam when the beam passes through the electrolyte. The distribution of the OPL difference was obtained to present the concentration change of the metal ions visually, which enable direct evidence of corrosion processes. The OPL difference distribution shows localized and general corrosion during the anodic dissolution of the iron electrode in solutions with and without chloride ions, respectively. This method provides an approach for dynamic detection of localized corrosion at the metal/solution interface.

Analytical theory of noncollinear amorphous metallic magnetism

International Nuclear Information System (INIS)

Kakehashi, Y.; Uchida, T.

2001-01-01

Analytical theory of noncollinear magnetism in amorphous metals is proposed on the basis of the Gaussian model for the distribution of the interatomic distance and the saddle-point approximation. The theory removes the numerical difficulty in the previous theory based on the Monte-Carlo sampling method, and reasonably describes the magnetic properties of amorphous transition metals

Tools to Study Interfaces for Superconducting, Thermoelectric, and Magnetic Materials at the University of Houston

Science.gov (United States)

2016-09-01

AFRL-AFOSR-VA-TR-2016-0303 Tools to Study Interfaces for Superconducting ,Thermoelectric, and Magnetic Materials Paul C. W. Chu UNIVERSITY OF HOUSTON...8/28/2014 - 8/27/2016 Title: Tools to Study Interfaces for Superconducting , Thermoelectric, and Magnetic Materials at the University of Houston...effort. Tools to Study Interfaces for Superconducting , Thermoelectric, and Magnetic Materials at the University of Houston Grant/Contract Number AFOSR

Characterization of interfaces between metals and organic thin films by electron and ion spectroscopies

Energy Technology Data Exchange (ETDEWEB)

Schmid, Martin

2012-01-18

In this thesis, interfaces between metals and organic thin films have been characterized with photoelectron and ion-scattering spectroscopies. Two different classes of metal/organic interfaces were examined in detail. First, interfaces which can be mainly characterized by relatively weak coordinative interactions between substrate and adsorbate. Second, interfaces which are mostly determined, or even created, by chemical reactions between different adsorbates or between adsorbates and substrate. Typical examples from the first class are metalated tetrapyrrole monolayers on Ag(111) and Au(111) single-crystal substrates. In this study, a focus was set to the interaction between iron and cobalt tetrapyrroles with Ag(111) or Au(111) substrates. A detailed examination of the corresponding photoelectron spectra revealed that the adsorbatesubstrate interaction is associated with a charge transfer from the metallic substrate to the Fe(II) or Co(II) ions within the tetrapyrrole units. The examination of cobalt(II) phthalocyanine monolayers further led to the conclusion that the magnetic moment, as present in unperturbed CoPc molecules, is efficiently quenched by the contact to the Ag(111) surface and the associated charge transfer. Similar investigations on Au(111) substrates gave evidence for possible adsorption site effects, further complicating the adsorbate/substrate interaction. Furthermore the formation of two-dimensional structures of poly(p-phenylene-terephthalamide) (PPTA, trademark Kevlar) on Ag(111) was closely examined. The Ag(111) surface does not only provide the geometrical boundary for the formation of the 2D covalent structures, but, moreover, actively participates in the reaction; after the adsorption of TPC molecules, a scission of the C-Cl bond, in particular at temperatures above 120 K, was evident. The resulting radical fragments appear stable and can act as reaction partners for the co-adsorbed PPD units. The chlorine atoms reside on the surface even

Controlling magnetism of MoS2 sheets by embedding transition-metal atoms and applying strain.

Science.gov (United States)

Zhou, Yungang; Su, Qiulei; Wang, Zhiguo; Deng, Huiqiu; Zu, Xiaotao

2013-11-14

Prompted by recent experimental achievement of transition metal (TM) atoms substituted in MoS2 nanostructures during growth or saturating existing vacancies (Sun et al., ACS Nano, 2013, 7, 3506; Deepak et al., J. Am. Chem. Soc., 2007, 129, 12549), we explored, via density functional theory, the magnetic properties of a series of 3d TM atoms substituted in a MoS2 sheet, and found that Mn, Fe, Co, Ni, Cu and Zn substitutions can induce magnetism in the MoS2 sheet. The localizing unpaired 3d electrons of TM atoms respond to the introduction of a magnetic moment. Depending on the species of TM atoms, the substituted MoS2 sheet can be a metal, semiconductor or half-metal. Remarkably, the applied elastic strain can be used to control the strength of the spin-splitting of TM-3d orbitals, leading to an effective manipulation of the magnetism of the TM-substituted MoS2 sheet. We found that the magnetic moment of the Mn- and Fe-substituted MoS2 sheets can monotonously increase with the increase of tensile strain, while the magnetic moment of Co-, Ni-, Cu- and Zn-substituted MoS2 sheets initially increases and then decreases with the increase of tensile strain. An instructive mechanism was proposed to qualitatively explain the variation of magnetism with elastic strain. The finding of the magnetoelastic effect here is technologically important for the fabrication of strain-driven spin devices on MoS2 nanostructures, which allows us to go beyond the current scope limited to the spin devices within graphene and BN-based nanostructures.

Theoretical investigation of magnetic properties in interfaces of magnetic nanoparticles and amorphous carbons

Energy Technology Data Exchange (ETDEWEB)

Sun, Shih-Jye, E-mail: sjs@nuk.edu.tw [Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China); Hsu, Hua-Shu [Department of Applied Physics, National Pingtung University, Pingtung 900, Taiwan (China); Ovchinnikov, Sergei [Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036 (Russian Federation); Chen, Guan-Long [Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China)

2017-06-15

Highlights: • The interfaces of amorphous carbons will be graphited and antiferromagnetic. • The ferromagnetism on the Co interfaces is induced by the medium electrons. • The spin-wave excitation will change between the acoustic and optical modes. • The charge exchange in the interfaces changes the magnetism of the interfaces. - Abstract: Based on the experimental finding of the exchange bias in amorphous carbon samples with embedded Co nanoparticles and on the graphited character of the amorphous carbon interface confirmed by molecular dynamics simulations we have proposed the interface of graphited carbon to be antiferromagnetic. A theoretical model, which comprises the Kondo interactions in the interfaces of Co nanoparticles and the induced antiferromagnetic interactions in the graphited carbons, is employed to evaluate the ferromagnetism of the interfaces of Co nanoparticles. We have shown that the ferromagnetism of interfaces of Co nanoparticles will be enhanced by the increase of antiferromagnetic interaction as well as the increase of electron density in the graphited carbons. In particular, we found that the antiferromagnetic interactions in graphited carbons will change the spin-wave excitation in interfaces of Co nanoparticles from the quasiacoustic mode to the quasioptical one.

Negative tunneling magnetoresistance of Fe/MgO/NiO/Fe magnetic tunnel junction: Role of spin mixing and interface state

Science.gov (United States)

Zhang, Y.; Yan, X. H.; Guo, Y. D.; Xiao, Y.

2017-08-01

Motivated by a recent tunneling magnetoresistance (TMR) measurement in which the negative TMR is observed in MgO/NiO-based magnetic tunnel junctions (MTJs), we have performed systematic calculations of transmission, current, and TMR of Fe/MgO/NiO/Fe MTJ with different thicknesses of NiO and MgO layers based on noncollinear density functional theory and non-equilibrium Green's function theory. The calculations show that, as the thickness of NiO and MgO layers is small, the negative TMR can be obtained which is attributed to the spin mixing effect and interface state. However, in the thick MTJ, the spin-flipping scattering becomes weaker, and thus, the MTJs recover positive TMR. Based on our theoretical results, we believe that the interface state at Fe/NiO interface and the spin mixing effect induced by noncollinear interfacial magnetization will play important role in determining transmission and current of Fe/MgO/NiO/Fe MTJ. The results reported here will be important in understanding the electron tunneling in MTJ with the barrier made by transition metal oxide.

Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties.

Science.gov (United States)

Wu, Yanbing; Huang, Zongyu; Liu, Huating; He, Chaoyu; Xue, Lin; Qi, Xiang; Zhong, Jianxin

2018-06-15

We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.

Magnetic field integral equation analysis of interaction between a surface plasmon polariton and a circular dielectric cavity embedded in the metal.

Science.gov (United States)

Chremmos, Ioannis

2009-12-01

A rigorous integral equation (IE) analysis of the interaction between a surface plasmon polariton (SPP) and a circular dielectric cavity embedded in a metal half-space is presented. The device is addressed as the plasmonic counterpart of the established integrated optics filter comprising a whispering gallery (WG) resonator coupled to a waveguide. The mathematical formulation is that of a transverse magnetic scattering problem. Using a magnetic-type Green's function of the two-layer medium with boundary conditions that cancel the line integral contributions along the interface, an IE for the magnetic field inside the cavity is obtained. The IE is treated through an entire-domain method of moments (MoM) with cylindrical-harmonic basis functions. The entries of the MoM matrix are determined analytically by utilizing the inverse Fourier transform of Green's function and the Jacobi-Anger formula for interchanging between plane and cylindrical waves. Complex analysis techniques are applied to determine the transmitted, reflected, and radiated field quantities in series forms. The numerical results show that the scattered SPPs' spectra exhibit pronounced wavelength selectivity that is related to the excitation of WG-like cavity modes. It seems feasible to exploit the device as a bandstop or reflective filter or even as an efficient radiating element. In addition, the dependence of transmission on the cavity refractive index endows this structure with a sensing functionality.

Sidewall containment of liquid metal with horizontal alternating magnetic fields

Science.gov (United States)

Pareg, Walter F.

1990-01-01

An apparatus for confining molten metal with a horizontal alternating magnetic field. In particular, this invention employs a magnet that can produce a horizontal alternating magnetic field to confine a molten metal at the edges of parallel horizontal rollers as a solid metal sheet is cast by counter-rotation of the rollers.

Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

International Nuclear Information System (INIS)

Mi Changwen; Jun, Sukky; Kouris, Demitris A.; Kim, Sung Youb

2008-01-01

The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfaces of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior

Lanthanide Single-Molecule Magnets Framed by Alkali Metals & Magnetic and Spectroscopic Studies of 3d Transition Metal Complexes

DEFF Research Database (Denmark)

Konstantatos, Andreas

-molecule magnets (SMMs). Starting from the archetype SMM Mn12 we present the details of the mechanisms governing the relaxation of the magnetization of these systems. In Chapter 2 we present our work on the coordination chemistry of lanthanides with a new Schiff-base ligand, H3L [(E)-3-((2-hydroxyphenyl...... complexes of M3+ or M2+ metal ions (M: 3d transition metal) with the preference to either approximate octahedral or trigonal prismatic coordination geometry. A detailed magnetic characterization for most of the complexes is presented where a trinuclear Co2+ cluster stands out for its pronounced SMM...

Correlation of mechanical properties with nondestructive evaluation of babbitt metal/bronze composite interface

Science.gov (United States)

Ijiri, Y.; Liaw, P. K.; Taszarek, B. J.; Frohlich, S.; Gungor, M. N.

1988-09-01

Interfaces of the babbitt metal-bronze composite were examined ultrasonically and were fractured using the Chalmers test method. It was found that the ultrasonic results correlated with the bond strength, the ductility, and the degree of bonding at the tested interface. Specifically, high ultrasonic reflection percentages were associated with low bond strength, low ductility, and low percentages of bonded regions. The fracture mechanism in the bonded area of the babbitt-bronze interface is related to the presence of the intermetallic compound, Cu6Sn5, at the interface. It is suggested that the non-destructive ultrasonic technique can detect the bond integrity of babbitted metals.

Defect-mediated magnetism of transition metal doped zinc oxide thin films

Science.gov (United States)

Roberts, Bradley Kirk

Magnetism in transition metal doped wide band-gap materials is of interest to further the fundamental science of materials and future spintronics applications. Large inter-dopant separations require mediation of ferromagnetism by some method; carrier-mediated mechanisms are typically applicable to dilute magnetic semiconductors with low Curie temperatures. Dilute magnetic oxides, commonly with poor conductivity and TC above room temperature, cannot be described within this theory. Recent experiment and theory developments suggest that ferromagnetic exchange in these materials can be mediated by defects. This research includes experimental results justifying and developing this approach. Thin films of Cr doped ZnO (band gap ˜3.3 eV) were deposited with several processing variations to enhance the effects of either 0-dimensional (vacancy, hydrogen-related defect) or two-dimensional defects (surface/interface) and thereby affect magnetism and conductivity. We observe surface magnetism in dielectric thin films of oxygen-saturated ZnO:Cr with spontaneous magnetic moment and conductance dropping approximately exponentially with increasing thickness. Uniform defect concentrations would not result in such magnetic ordering behavior indicating that magnetism is mediated either by surface defects or differing concentrations of point defects near the surface. Polarized neutron reflectivity profiling confirms a magnetically active region of ˜8 nm at the film surface. Hydrogen is notoriously present as a defect and carrier dopant in ZnO, and artificial introduction of hydrogen in dielectric ZnO:Cr films results in varying electronic and magnetic behavior. Free carriers introduced with hydrogen doping are not spin-polarized requiring an alternative explanation for ferromagnetism. We find from positron annihilation spectroscopy measurements that hydrogen doping increases the concentration of an altered VZn-related defect (a preliminary interpretation) throughout the film, which

First Principles Simulation of a Ceramic/ Metal Interface with Misfit

International Nuclear Information System (INIS)

Benedek, R.; Alavi, A.; Seidman, D. N.; Yang, L. H.; Muller, D. A.; Woodward, C.

2000-01-01

The relaxed atomic structure of a model ceramic/metal interface, {222}MgO/Cu , is simulated, including lattice constant mismatch, using first principles local-density functional theory plane wave pseudopotential methods. The 399-atom computational unit cell contains 36 O and 49 Cu atoms per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of the interface warp to optimize the local bonding. The interface adhesive energy is calculated. The interface electronic structure is found to vary appreciably with the local environment. (c) 2000 The American Physical Society

Half-metallic ferromagnetic features in d{sup 0} quaternary-Heusler compounds KCaCF and KCaCCl: A first-principles description

Energy Technology Data Exchange (ETDEWEB)

Du, Jiangtao [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Dong, Shengjie [Department of Physics, Tianjin Normal University, Tianjin 300387 (China); Lu, Yi-Lin [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Zhao, Hui [Department of Physics, Tianjin Normal University, Tianjin 300387 (China); Feng, Liefeng, E-mail: fengliefeng@tju.edu.cn [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Wang, L.Y. [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China)

2017-04-15

The electronic structures and magnetic properties of quaternary Heusler alloys KCaCF and KCaCCl have been analyzed by means of first-principles calculations on the basis of density functional theory. We found that type-3 structure is the most stable configuration where C occupies (0, 0, 0) site, K (0.25, 0.25, 0.25), F/Cl (0.5, 0.5, 0.5), and Ca (0.75, 0.75, 0.75). Type-1 arrangement is the metastable structure in which K, Ca, C, and X occupy (0, 0, 0), (0.25, 0.25, 0.25), (0.5, 0.5, 0.5), and (0.75, 0.75, 0.75) sites, respectively. Both of them are half metals with equilibrium volume. The spin polarization is predominantly from C 2p states. With the variation of the lattice constant, spin-gapless semiconducting characteristic is achieved for type-1 KCaCCl as volume increases. - Highlights: • KCaCX (X=F and Cl) alloys with quaternary-Heusler structure were designed. • They exhibit a half-metallic ferromagnetic behavior at equilibrium lattice parameter. • The spin polarization is mainly from the partially-filled p state and p-d interaction. • KCaCCl can become spin-gapless semiconductor with the variation of lattice parameter.

Enhanced Radiofrequency Ablation With Magnetically Directed Metallic Nanoparticles.

Science.gov (United States)

Nguyen, Duy T; Tzou, Wendy S; Zheng, Lijun; Barham, Waseem; Schuller, Joseph L; Shillinglaw, Benjamin; Quaife, Robert A; Sauer, William H

2016-05-01

Remote heating of metal located near a radiofrequency ablation source has been previously demonstrated. Therefore, ablation of cardiac tissue treated with metallic nanoparticles may improve local radiofrequency heating and lead to larger ablation lesions. We sought to evaluate the effect of magnetic nanoparticles on tissue sensitivity to radiofrequency energy. Ablation was performed using an ablation catheter positioned with 10 g of force over prepared ex vivo specimens. Tissue temperatures were measured and lesion volumes were acquired. An in vivo porcine thigh model was used to study systemically delivered magnetically guided iron oxide (FeO) nanoparticles during radiofrequency application. Magnetic resonance imaging and histological staining of ablated tissue were subsequently performed as a part of ablation lesion analysis. Ablation of ex vivo myocardial tissue treated with metallic nanoparticles resulted in significantly larger lesions with greater impedance changes and evidence of increased thermal conductivity within the tissue. Magnet-guided localization of FeO nanoparticles within porcine thigh preps was demonstrated by magnetic resonance imaging and iron staining. Irrigated ablation in the regions with greater FeO, after FeO infusion and magnetic guidance, created larger lesions without a greater incidence of steam pops. Metal nanoparticle infiltration resulted in significantly larger ablation lesions with altered electric and thermal conductivity. In vivo magnetic guidance of FeO nanoparticles allowed for facilitated radiofrequency ablation without direct infiltration into the targeted tissue. Further research is needed to assess the clinical applicability of this ablation strategy using metallic nanoparticles for the treatment of cardiac arrhythmias. © 2016 American Heart Association, Inc.

Fracture of coherent interfaces between an fcc metal matrix and the Cr23C6 carbide precipitate from first principles

Science.gov (United States)

Barbé, Elric; Fu, Chu-Chun; Sauzay, Maxime

2018-02-01

It is known that microcrack initiation in metallic alloys containing second-phase particles may be caused by either an interfacial or an intraprecipitate fracture. So far, the dependence of these features on properties of the precipitate and the interface is not clearly known. The present study aims to determine the key properties of carbide-metal interfaces controlling the energy and critical stress of fracture, based on density functional theory (DFT) calculations. We address coherent interfaces between a fcc iron or nickel matrix and a frequently observed carbide, the M23C6 , for which a simplified chemical composition Cr23C6 is assumed. The interfacial properties such as the formation and Griffith energies, and the effective Young's modulus are analyzed as functions of the magnetic state of the metal lattice, including the paramagnetic phase of iron. Interestingly, a simpler antiferromagnetic phase is found to exhibit similar interfacial mechanical behavior to the paramagnetic phase. A linear dependence is determined between the surface (and interface) energy and the variation of the number of chemical bonds weighted by the respective bond strength, which can be used to predict the relative formation energy for the surface and interface with various chemical terminations. Finally, the critical stresses of both intraprecipitate and interfacial fractures due to a tensile loading are estimated via the universal binding energy relation (UBER) model, parametrized on the DFT data. The validity of this model is verified in the case of intraprecipitate fracture, against results from DFT tensile test simulations. In agreement with experimental evidences, we predict a much stronger tendency for an interfacial fracture for this carbide. In addition, the calculated interfacial critical stresses are fully compatible with available experimental data in steels, where the interfacial carbide-matrix fracture is only observed at incoherent interfaces.

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.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Energy Technology Data Exchange (ETDEWEB)

Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

2014-03-28

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

International Nuclear Information System (INIS)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

2014-01-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

Science.gov (United States)

Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

2014-03-01

Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

Magnetic evidence for heavy metal pollution of topsoil in Shanghai, China

Science.gov (United States)

Wang, Guan; Liu, Yuan; Chen, Jiao; Ren, Feifan; Chen, Yuying; Ye, Fangzhou; Zhang, Weiguo

2018-03-01

This study presents the results obtained from magnetic susceptibility and heavy metal (Cu, Zn, Pb, and Cr) concentration measurements of soil profiles collected from arable land and urban parks in Baoshan District, an industrial district of Shanghai, China. The study focuses on the investigation of vertical variations in magnetic susceptibilities and heavy metal concentrations and on correlations between magnetic susceptibilities and heavy metal concentrations in soil profiles. The results demonstrate that magnetic enhancement in the surface layer of the soil profile is associated with increased heavy metal pollution. The enrichment factors (EF) and the Tomlinson Pollution Load Index (PLI-EF) are calculated for estimating the level of heavy metal pollution of soil profiles in the study. The significant positive correlations between heavy metal contents, enrichment factors (EF), Tomlinson pollution load index (PLI-CF), modified Tomlinson pollution load index (PLI-EF), and magnetic susceptibility (c) indicate that much of the heavy metal contamination in the study area is linked to combustion derived particulate emissions. The results confirm that the combined magnetic measurement and heavy metal concentration analysis could provide useful information for soil monitoring in urban environments. However, the use of magnetic technique to locate the heavy metal pollution boundary in the soil profile of this studied area should be confirmed by further geochemical analysis.

Sidewall containment of liquid metal with horizontal alternating magnetic fields

International Nuclear Information System (INIS)

Pareg, W.F.

1990-01-01

This patent describes an apparatus for confining molten metal. It comprises: containment means having an open side; a magnet capable of generating a mainly horizontal alternating magnetic field. The the magnet is located adjacent to the open side of the containment means whereby the field generated by the magnet is capable of inducing eddy currents in a thin layer at the surface of the molten metal which interact with the magnetic field producing a force that can contain the molten metal within the containment means; wherein the magnet includes: magnetic poles located adjacent to the open side of the confinement means; a core connecting the poles; a coil encircling the core, the coil capable of being responsive to a current source; whereby an alternating magnetic field can be generated between the poles and parallel to the open side of the containment means so that a molten metal can be confined within the confinement means

Exchange bias induced at a Co2FeAl0.5Si0.5/Cr interface

International Nuclear Information System (INIS)

Yu, C N T; Vick, A J; Inami, N; Ono, K; Frost, W; Hirohata, A

2017-01-01

In order to engineer the strength of an exchange bias in a cubic Heusler alloy layer, crystalline strain has been induced at a ferromagnet/antiferromagnet interface by their lattice mismatch in addition to the conventional interfacial exchange coupling between them. Such interfaces have been formed in (Co 2 FeAl 0.5 Si 0.5 (CFAS)/Cr) 3 structures grown by ultrahigh vacuum molecular beam epitaxy. The magnetic and structural properties have been characterised to investigate the exchange interactions at the CFAS/Cr interfaces. Due to the interfacial lattice mismatch of 1.4%, the maximum offset of 18 Oe in a magnetisation curve has been measured for the case of a CFAS (2 nm)/Cr (0.9 nm) interface at 193 K. The half-metallic property of CFAS has been observed to remain unchanged, which agrees with the theoretical prediction by Culbert et al (2008 J. Appl. Phys . 103 07D707). Such a strain-induced exchange bias may provide insight of the interfacial interactions and may offer a wide flexibility in spintronic device design. (paper)

RAPID COMMUNICATION: Magnetic resonance imaging inside metallic vessels

Science.gov (United States)

Han, Hui; Balcom, Bruce J.

2010-10-01

We introduce magnetic resonance imaging (MRI) measurements inside metallic vessels. Until now, MRI has been unusable inside metallic vessels because of eddy currents in the walls. We have solved the problem and generated high quality images by employing a magnetic field gradient monitoring method. The ability to image within metal enclosures and structures means many new samples and systems are now amenable to MRI. Most importantly this study will form the basis of new MRI-compatible metallic pressure vessels, which will permit MRI of macroscopic systems at high pressure.

Equilibrium and non-equilibrium metal-ceramic interfaces

International Nuclear Information System (INIS)

Gao, Y.; Merkle, K.L.

1992-01-01

Metal-ceramic interfaces in thermodynamic equilibrium (Au/ZrO 2 ) and non-equilibrium (Au/MgO) have been studied by TEM and HREM. In the Au/ZrO 2 system, ZrO 2 precipitates formed by internal oxidation of a 7%Zr-Au alloy show a cubic ZrO 2 phase. It appears that formation of the cubic ZrO 2 is facilitated by alignment with the Au matrix. Most of the ZrO 2 precipitates have a perfect cube-on-cube orientation relationship with the Au matrix. The large number of interfacial steps observed in a short-time annealing experiment indicate that the precipitates are formed by the ledge growth mechanism. The lowest interfacial energy is indicated by the dominance of closed-packed [111] Au/ZrO 2 interfaces. In the Au/MgO system, composite films with small MgO smoke particles embedded in a Au matrix were prepared by a thin film technique. HREM observations show that most of the Au/MgO interfaces have a strong tendency to maintain a dense lattice structure across the interfaces irrespective of whether the interfaces are incoherent or semi-coherent. This paper reports that this indicates that there may be a relatively strong bond between MgO and Au

Electrical Control of Metallic Heavy-Metal-Ferromagnet Interfacial States

Science.gov (United States)

Bi, Chong; Sun, Congli; Xu, Meng; Newhouse-Illige, Ty; Voyles, Paul M.; Wang, Weigang

2017-09-01

Voltage-control effects provide an energy-efficient means of tailoring material properties, especially in highly integrated nanoscale devices. However, only insulating and semiconducting systems can be controlled so far. In metallic systems, there is no electric field due to electron screening effects and thus no such control effect exists. Here, we demonstrate that metallic systems can also be controlled electrically through ionic rather than electronic effects. In a Pt /Co structure, the control of the metallic Pt /Co interface can lead to unprecedented control effects on the magnetic properties of the entire structure. Consequently, the magnetization and perpendicular magnetic anisotropy of the Co layer can be independently manipulated to any desired state, the efficient spin toques can be enhanced about 3.5 times, and the switching current can be reduced about one order of magnitude. This ability to control a metallic system may be extended to control other physical phenomena.

Effect of Internal Heteroatoms on Level Alignment at Metal/Molecular Monolayer/Si Interfaces

NARCIS (Netherlands)

Alon, Hadas; Garrick, Rachel; Pujari, Sidharam P.; Toledano, Tal; Sinai, Ofer; Kedem, Nir; Bendikov, Tatyana; Baio, Joe E.; Weidner, Tobias; Zuilhof, Han; Cahen, David; Kronik, Leeor; Sukenik, Chaim N.; Vilan, Ayelet

2018-01-01

Molecular monolayers at metal/semiconductor heterointerfaces affect electronic energy level alignment at the interface by modifying the interface's electrical dipole. On a free surface, the molecular dipole is usually manipulated by means of substitution at its external end. However, at an interface

Interface structure and mechanics between graphene and metal substrates: a first-principles study

Science.gov (United States)

Xu, Zhiping; Buehler, Markus J.

2010-12-01

Graphene is a fascinating material not only for technological applications, but also as a test bed for fundamental insights into condensed matter physics due to its unique two-dimensional structure. One of the most intriguing issues is the understanding of the properties of graphene and various substrate materials. In particular, the interfaces between graphene and metal substrates are of critical importance in applications of graphene in integrated electronics, as thermal materials, and in electromechanical devices. Here we investigate the structure and mechanical interactions at a graphene-metal interface through density functional theory (DFT)-based calculations. We focus on copper (111) and nickel (111) surfaces adhered to a monolayer of graphene, and find that their cohesive energy, strength and electronic structure correlate directly with their atomic geometry. Due to the strong coupling between open d-orbitals, the nickel-graphene interface has a much stronger cohesive energy with graphene than copper. We also find that the interface cohesive energy profile features a well-and-shoulder shape that cannot be captured by simple pair-wise models such as the Lennard-Jones potential. Our results provide a detailed understanding of the interfacial properties of graphene-metal systems, and help to predict the performance of graphene-based nanoelectronics and nanocomposites. The availability of structural and energetic data of graphene-metal interfaces could also be useful for the development of empirical force fields for molecular dynamics simulations.

Room temperature ferromagnetism and half metallicity in nickel doped ZnS: Experimental and DFT studies

Energy Technology Data Exchange (ETDEWEB)

Akhtar, Muhammad Saeed [School of Materials, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590 (Pakistan); Malik, Mohammad Azad, E-mail: Azad.malik@manchester.ac.uk [School of Materials, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Riaz, Saira; Naseem, Shahzad [Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590 (Pakistan)

2015-06-15

The nickel doped nanocrystalline ZnS thin films were deposited onto glass substrates by chemical bath deposition (CBD). Also ZnS:Ni nanoparticles were synthesized by CBD/co-precipitation method. Powder X-ray diffraction (p-XRD) studies demonstrate that both thin films and nanoparticles correspond to sphalerite (cubic) phase of ZnS with slight shift towards higher 2θ values due to incorporation of nickel in the ZnS lattice. The crystallite sizes estimated by Scherrer equation were 4 and 2.6 nm for ZnNiS thin films and nanoparticles, respectively. Scanning Electron Microscopy (SEM) images reveal that the morphology of thin films is based on quasi-spherical particles with nano scale dimensions. Energy Dispersive X-ray (EDX) spectroscopy confirms that the as-deposited thin films have a stoichiometry consistent with the nickel doped ZnS. Full-potential linearized augmented plane wave (FP-L/APW) method based on spin-polarized density functional theory (DFT) was employed to investigate the electronic and magnetic properties of ZnNiS for the doping concentration. Exchange-correlation functional was studied using generalized gradient approximation (GGA + U) method. Electronic band structures and density of states (DOS) demonstrate 100% spin polarization (half metallicity) with ferromagnetic exchange interactions. Superconducting quantum interference device (SQUID) analysis confirms the theoretical observation of ferromagnetism in nickel doped ZnS. These ZnS based half metallic ferromagnets seem to have virtuous applications in future spintronic devices. - Highlights: • ZnS.Ni thin films and nanoparticles were deposited onto glass substrates by CBD. • p-XRD correspond to sphalerite (cubic) phase of ZnS with slight shift in peaks. • DFT was employed to investigate the properties of ZnS.Ni. • DOS demonstrate 100% spin polarization with ferromagnetic exchange interactions. • SQUID analysis confirms the theoretical observations of nickel doped ZnS.

Orientation Control of Interfacial Magnetism at La0.67Sr0.33MnO3/SrTiO3 Interfaces.

Science.gov (United States)

Guo, Er-Jia; Charlton, Timothy; Ambaye, Haile; Desautels, Ryan D; Lee, Ho Nyung; Fitzsimmons, Michael R

2017-06-07

Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic "dead" layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. Here, the interfacial magnetism was investigated using three identically prepared La 0.67 Sr 0.33 MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largest across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. The approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.

Magnetic properties and thermodynamics in a metallic nanotube

International Nuclear Information System (INIS)

Jiang, Wei; Li, Xiao-Xi; Guo, An-Bang; Guan, Hong-Yu; Wang, Zan; Wang, Kai

2014-01-01

A metallic nanotube composed of the ferromagnetic spin-3/2 inner shell and spin-1 outer shell with a ferrimagnetic interlayer coupling has been studied by using the effective-field theory with correlations (EFT). With both existence of the magnetic anisotropy and transverse field, we have studied effects of them on the magnetic properties and the thermodynamics. Some interesting phenomena have been found in the phase diagrams. At low temperature, the magnetization curves present different behaviors. Two compensation points have been found for the certain values of the system parameters in the system. The research results of metallic nanotubes may have potential applications in the fields of biomedicine and molecular devices. - Highlights: • A hexagonal metallic nanotube is composed of spin-3/2 inner layer and spin-1 outer layer. • Various types of magnetization curves depend on physical parameters and temperature. • We study the effects of physical parameters on the magnetic properties and thermodynamics

Magnetic decoupling of ferromagnetic metals through a graphene spacer

Energy Technology Data Exchange (ETDEWEB)

Grimaldi, I.; Papagno, M. [Dipartimento di Fisica, Universitá della Calabria, Arcavacata di Rende (CS), 87036 (Italy); Ferrari, L. [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Roma I-00133 (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Trieste (Italy); Sheverdyaeva, P.M.; Mahatha, S.K. [Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Trieste (Italy); Pacilé, D., E-mail: daniela.pacile@fis.unical.it [Dipartimento di Fisica, Universitá della Calabria, Arcavacata di Rende (CS), 87036 (Italy); Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Trieste (Italy); Carbone, C. [Istituto di Struttura della Materia, Consiglio Nazionale delle Ricerche, Trieste (Italy)

2017-03-15

We study the magnetic coupling between different ferromagnetic metals (FMs) across a graphene (G) layer, and the role of graphene as a thin covalent spacer. Starting with G grown on a FM substrate (Ni or Co), we deposited on top at room temperature several FM metals (Fe, Ni, Co). By measuring the dichroic effect of 3p photoemission lines we detect the magnetization of the substrate and the sign of the exchange coupling in FM overlayer at room temperature. We show that the G layer magnetically decouples the FM metals. - Highlights: • The magnetic coupling between ferromagnets mediated by graphene is studied. • To this end, the linear dichroic effect in 3p photoemission lines is employed. • For selected junctions no magnetic coupling is attained through graphene. • Graphene inhibits the magnetic alignment that normally occurs between ferromagnets.

Electric-field control of magnetism via strain transfer across ferromagnetic/ferroelectric interfaces.

Science.gov (United States)

Taniyama, Tomoyasu

2015-12-23

By taking advantage of the coupling between magnetism and ferroelectricity, ferromagnetic (FM)/ferroelectric (FE) multiferroic interfaces play a pivotal role in manipulating magnetism by electric fields. Integrating the multiferroic heterostructures into spintronic devices significantly reduces energy dissipation from Joule heating because only an electric field is required to switch the magnetic element. New concepts of storage and processing of information thus can be envisioned when the electric-field control of magnetism is a viable alternative to the traditional current based means of controlling magnetism. This article reviews some salient aspects of the electric-field effects on magnetism, providing a short overview of the mechanisms of magneto-electric (ME) coupling at the FM/FE interfaces. A particular emphasis is placed on the ME effect via interfacial magneto-elastic coupling arising from strain transfer from the FE to FM layer. Recent results that demonstrate the electric-field control of magnetic anisotropy, magnetic order, magnetic domain wall motion, and etc are described. Obstacles that need to be overcome are also discussed for making this a reality for future device applications.

Electric-field control of magnetism via strain transfer across ferromagnetic/ferroelectric interfaces

International Nuclear Information System (INIS)

Taniyama, Tomoyasu

2015-01-01

By taking advantage of the coupling between magnetism and ferroelectricity, ferromagnetic (FM)/ferroelectric (FE) multiferroic interfaces play a pivotal role in manipulating magnetism by electric fields. Integrating the multiferroic heterostructures into spintronic devices significantly reduces energy dissipation from Joule heating because only an electric field is required to switch the magnetic element. New concepts of storage and processing of information thus can be envisioned when the electric-field control of magnetism is a viable alternative to the traditional current based means of controlling magnetism. This article reviews some salient aspects of the electric-field effects on magnetism, providing a short overview of the mechanisms of magneto-electric (ME) coupling at the FM/FE interfaces. A particular emphasis is placed on the ME effect via interfacial magneto-elastic coupling arising from strain transfer from the FE to FM layer. Recent results that demonstrate the electric-field control of magnetic anisotropy, magnetic order, magnetic domain wall motion, and etc are described. Obstacles that need to be overcome are also discussed for making this a reality for future device applications. (topical review)

A Universal Method to Engineer Metal Oxide-Metal-Carbon Interface for Highly Efficient Oxygen Reduction.

Science.gov (United States)

Lv, Lin; Zha, Dace; Ruan, Yunjun; Li, Zhishan; Ao, Xiang; Zheng, Jie; Jiang, Jianjun; Chen, Hao Ming; Chiang, Wei-Hung; Chen, Jun; Wang, Chundong

2018-03-27

Oxygen is the most abundant element in the Earth's crust. The oxygen reduction reaction (ORR) is also the most important reaction in life processes and energy converting/storage systems. Developing techniques toward high-efficiency ORR remains highly desired and a challenge. Here, we report a N-doped carbon (NC) encapsulated CeO 2 /Co interfacial hollow structure (CeO 2 -Co-NC) via a generalized strategy for largely increased oxygen species adsorption and improved ORR activities. First, the metallic Co nanoparticles not only provide high conductivity but also serve as electron donors to largely create oxygen vacancies in CeO 2 . Second, the outer carbon layer can effectively protect cobalt from oxidation and dissociation in alkaline media and as well imparts its higher ORR activity. In the meanwhile, the electronic interactions between CeO 2 and Co in the CeO 2 /Co interface are unveiled theoretically by density functional theory calculations to justify the increased oxygen absorption for ORR activity improvement. The reported CeO 2 -Co-NC hollow nanospheres not only exhibit decent ORR performance with a high onset potential (922 mV vs RHE), half-wave potential (797 mV vs RHE), and small Tafel slope (60 mV dec -1 ) comparable to those of the state-of-the-art Pt/C catalysts but also possess long-term stability with a negative shift of only 7 mV of the half-wave potential after 2000 cycles and strong tolerance against methanol. This work represents a solid step toward high-efficient oxygen reduction.

Atomistic Modeling of Corrosion Events at the Interface between a Metal and Its Environment

Directory of Open Access Journals (Sweden)

Christopher D. Taylor

2012-01-01

Full Text Available Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies of the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science.

The impact of the Fermi-Dirac distribution on charge injection at metal/organic interfaces.

Science.gov (United States)

Wang, Z B; Helander, M G; Greiner, M T; Lu, Z H

2010-05-07

The Fermi level has historically been assumed to be the only energy-level from which carriers are injected at metal/semiconductor interfaces. In traditional semiconductor device physics, this approximation is reasonable as the thermal distribution of delocalized states in the semiconductor tends to dominate device characteristics. However, in the case of organic semiconductors the weak intermolecular interactions results in highly localized electronic states, such that the thermal distribution of carriers in the metal may also influence device characteristics. In this work we demonstrate that the Fermi-Dirac distribution of carriers in the metal has a much more significant impact on charge injection at metal/organic interfaces than has previously been assumed. An injection model which includes the effect of the Fermi-Dirac electron distribution was proposed. This model has been tested against experimental data and was found to provide a better physical description of charge injection. This finding indicates that the thermal distribution of electronic states in the metal should, in general, be considered in the study of metal/organic interfaces.

Comparison of interface structure of BCC metallic (Fe, V and Nb) films on MgO (100) substrate

Energy Technology Data Exchange (ETDEWEB)

Du, J.L. [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Zhang, L.Y. [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, 710049 (China); Fu, E.G., E-mail: efu@pku.edu.cn [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Ding, X., E-mail: dingxd@mail.xjtu.edu.cn [State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, 710049 (China); Yu, K.Y., E-mail: kyyu@cup.edu.cn [Department of Materials Science and Engineering, China University of Petroleum, Beijing 102249 (China); Wang, Y.G. [State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China); Wang, Y.Q.; Baldwin, J.K. [Experimental Physical Sciences Directorate, Los Alamos National Laboratory, Los Alamos, NM 87544 (United States); Wang, X.J. [State Key Laboratory of Advanced Optical Communication Systems and Networks, Peking University, Beijing 100871 (China); Xu, P. [Department of Chemistry, Harbin Institute of Technology, Harbin, Heilongjiang, 150001 (China)

2017-07-15

Highlights: • The difference of BCC metal/MgO(100) interface configuration with various lattice mismatches is identified by experiments and simulations in terms of dislocations and work of separation. • The strength of bonds along interface is found to be the fundamental factor to determine the interface configurations between BCC metal and MgO substrate. • The combination of experiments and simulations shows that the O-atop model is the actual match type between BCC metal and MgO substrate. - Abstract: This study systematically investigates the interface structure of three body-centered-cubic (BCC) metallic (Fe, V and Nb) films grown on MgO(100) substrates through experiments and simulations. Orientation relationships of their interfaces with the different lattice mismatches exhibit cube-on-cube configurations. The misfit dislocations at these three interfaces exhibit different characteristics. High resolution TEM (HRTEM), combined with first principle calculations, demonstrates the O-atop match type between metal atoms and MgO substrates for the first time. The fundamental mechanism in determining the interface configuration is discussed in terms of the work of separation and delocalization of atomic charge density.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

International Nuclear Information System (INIS)

Borgatti, F.; Torelli, P.; Panaccione, G.

2016-01-01

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Hard X-ray PhotoElectron Spectroscopy of transition metal oxides: Bulk compounds and device-ready metal-oxide interfaces

Energy Technology Data Exchange (ETDEWEB)

Borgatti, F., E-mail: francesco.borgatti@cnr.it [Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), via P. Gobetti 101, Bologna I-40129 (Italy); Torelli, P.; Panaccione, G. [Istituto Officina dei Materiali (IOM)-CNR, Laboratorio TASC, Area Science Park, Trieste I-34149 (Italy)

2016-04-15

Highlights: • Hard X-ray PhotoElectron Spectroscopy (HAXPES) applied to buried interfaces of systems involving Transition Metal Oxides. • Enhanced contribution of the s states at high kinetic energies both for valence and core level spectra. • Sensitivity to chemical changes promoted by electric field across metal-oxide interfaces in resistive switching devices. - Abstract: Photoelectron spectroscopy is one of the most powerful tool to unravel the electronic structure of strongly correlated materials also thanks to the extremely large dynamic range in energy, coupled to high energy resolution that this form of spectroscopy covers. The kinetic energy range typically used for photoelectron experiments corresponds often to a strong surface sensitivity, and this turns out to be a disadvantage for the study of transition metal oxides, systems where structural and electronic reconstruction, different oxidation state, and electronic correlation may significantly vary at the surface. We report here selected Hard X-ray PhotoElectron Spectroscopy (HAXPES) results from transition metal oxides, and from buried interfaces, where we highlight some of the important features that such bulk sensitive technique brings in the analysis of electronic properties of the solids.

Interface properties of Fe/MgO/Cu-phthalocyanine metal-insulator-organic semiconductor structures

International Nuclear Information System (INIS)

Lee, Nyunjong; Bae, Yujeong; Kim, Taehee; Ito, Eisuke; Hara, Masahiko

2014-01-01

Hybrid interface structures consisting of organic copper-phthalocyanine (CuPc) and ferromagnetic metal Fe(001) with and without a MgO(001) cover were investigated by using surface sensitive techniques of X-ray photoemission spectroscopy and ultraviolet photoemission spectroscopy. A systematic study of the energy level alignment at the interfaces was carried out. For the hybrid interfaces considered here, our results indicate that the insertion of an artificially-grown ultra-thin oxide layer MgO(001) can prevent Femi level pinning and induce a rather large interface dipole, thereby resulting in remarkable CuPc Fermi level shifts when the thickness of the CuPc film is less than 3 nm. This study provides a better understanding of spin filtering in MgO-based organic spin devices and a new way to alter the interface electronic structure of metal/organic semiconductor hybrid systems.

Chemistry and Materials Science progress report, first half FY 1992

International Nuclear Information System (INIS)

1992-07-01

This report contains sections on: Fundamentals of the physics and processing of metals; interfaces, adhesion, and bonding; energetic materials; plutonium research; synchrotron radiation-based materials science; atomistic approach to the interaction of surfaces with the environment: actinide studies; properties of carbon fibers; buried layer formation using ion implantation; active coherent control of chemical reaction dynamics; inorganic and organic aerogels; synthesis and characterization of melamine-formaldehyde aerogels; structural transformation and precursor phenomena in advanced materials; magnetic ultrathin films, surfaces, and overlayers; ductile-phase toughening of refractory-metal intermetallics; particle-solid interactions; electronic structure evolution of metal clusters; and nanoscale lithography induced chemically or physically by modified scanned probe microscopy

Tuning the metal-insulator transition in manganite films through surface exchange coupling with magnetic nanodots.

Science.gov (United States)

Ward, T Z; Gai, Z; Xu, X Y; Guo, H W; Yin, L F; Shen, J

2011-04-15

In strongly correlated electronic systems, the global transport behavior depends sensitively on spin ordering. We show that spin ordering in manganites can be controlled by depositing isolated ferromagnetic nanodots at the surface. The exchange field at the interface is tunable with nanodot density and makes it possible to overcome dimensionality and strain effects in frustrated systems to greatly increasing the metal-insulator transition and magnetoresistance. These findings indicate that electronic phase separation can be controlled by the presence of magnetic nanodots.

Fatigue life of metal treated by magnetic field

International Nuclear Information System (INIS)

Zhao-Long, Liu; Hai-Yun, Hu; Tian-You, Fan; Xiu-San, Xing

2009-01-01

This paper investigates theoretically the influence of magnetization on fatigue life by using non-equilibrium statistical theory of fatigue fracture for metals. The fatigue microcrack growth rate is obtained from the dynamic equation of microcrack growth, where the influence of magnetization is described by an additional term in the potential energy of microcrack. The statistical value of fatigue life of metal under magnetic field is derived, which is expressed in terms of magnetic field and macrophysical as well as microphysical quantities. The fatigue life of AISI 4140 steel in static magnetic field from this theory is basically consistent with the experimental data. (cross-disciplinary physics and related areas of science and technology)

Two cylinder permanent magnet stirrer for liquid metals

Science.gov (United States)

Bojarevičs, A.; Baranovskis, R.; Kaldre, I.; Milgrāvis, M.; Beinerts, T.

2017-07-01

To achieve a uniform liquid metal composition and temperature distribution, stirring is often necessary for industrial processes. Here, a novel permanent magnet system for liquid melt stirring is proposed. It promises very low energy consumption and options for multiple different flow types compared to traditional travelling magnetic field inductors or mechanical stirrers. The proposed system has a simple design: it consists of two rotating permanent magnet cylinders, which are magnetized transversely to the axis of the cylinders. The experimental device was developed and tested under various regimes using GaInSn alloy in a cylindrical crucible. Aluminum stirring by permanent magnets in laboratory scale is tested, and stirring impact on directional solidification of metallic alloys is experimentally investigated.

Gigantic perpendicular magnetic anisotropy of heavy transition metal cappings on Fe/MgO(0 0 1)

Science.gov (United States)

Taivansaikhan, P.; Odkhuu, D.; Rhim, S. H.; Hong, S. C.

2017-11-01

Effects of capping layer by 5d transition metals (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) on Fe/MgO(0 0 1), a typical magnetic tunneling junction, are systematically investigated using first-principles calculation for magnetism and magnetocrystalline-anisotropy (MCA). The early TMs having less than half-filled d bands favor magnetization antiparallel to Fe, whereas the late TMs having more than half-filled d bands favor parallel, which is explained in the framework of kinetic exchange energy. The Os capping, isovalent to Fe, enhances MCA significantly to gigantic energy of +11.31 meV/cell, where positive contribution is mostly from the partially filled majority d bands of magnetic quantum number of |m| = 1 along with stronger spin-orbit coupling of Os than Fe. Different TM cappings give different MCA energies as the Fermi level shifts according to the valence of TM: Re and Ir, just one valence more or less than Os, have still large PMCA but smaller than the Os. In the W and Pt cappings, valence difference by two, PMCA are further reduced; MCAs are lowered compared to Fe/MgO(0 0 1) by the cappings of the very early TMs (Hf and Ta), while the very late TM (Au) switches sign to in-plane MCA.

Metal/oxide/semiconductor interface investigated by monoenergetic positrons

Science.gov (United States)

Uedono, A.; Tanigawa, S.; Ohji, Y.

1988-10-01

Variable-energy positron-beam studies have been carried out for the first time on a metal/oxide/semiconductor (MOS) structure of polycrystalline Si/SiO 2/Si-substrate. We were successful in collecting injected positrons at the SiO 2/Si interface by the application of an electric field between the MOS electrodes.

Magnetic behaviour in metal-organic frameworks

Indian Academy of Sciences (India)

The article describes the synthesis, structure and magnetic investigations of a series of metal-organic framework compounds formed with Mn+2 and Ni+2 ions. The structures, determined using the single crystal X-ray diffraction, indicated that the structures possess two- and three-dimensional structures with magnetically ...

Metals separation using solvent extractants on magnetic microparticles

International Nuclear Information System (INIS)

Nunez, L.; Pourfarzaneh, M.

1997-01-01

The magnetically assisted chemical separation program was initially funded by DOE EM-50 to develop processes for the efficient separation of radionuclides and other hazardous metals. This process has simulated the partnership between industry and ANL for many applications related to hazardous metal problems in industry. In-tank or near-tank hazardous metals separation using magnetic particles promises simple, compact processing at very low costs and employs mature chemical separations technologies to remove and recover hazardous metals from aqueous solutions. The selective chemical extractants are attached to inexpensive magnetic carrier particles. Surfaces of small particles composed of rare earths or ferromagnetic materials are treated to retain chemical extractants (e.g., TBP, CMPO, quaternary amines, carboxylic acid). After selective partitioning of contaminants to the surface layer, magnets are used to collect the loaded particles from the tank. The particles can be regenerated by stripping the contaminants and the selective metals can be recovered and recycled from the strip solution. This process and its related equipment are simple enough to be used for recovery/recycling and waste minimization activities at many industrial sites. Both the development of the process for hazardous and radioactive waste and the transfer of the technology will be discussed

Structural and magnetic depth profiles of magneto-ionic heterostructures beyond the interface limit

Energy Technology Data Exchange (ETDEWEB)

Gilbert, DA; Grutter, AJ; Arenholz, E; Liu, K; Kirby, BJ; Borchers, JA; Maranville, BB

2016-07-22

Electric field control of magnetism provides a promising route towards ultralow power information storage and sensor technologies. The effects of magneto-ionic motion have been prominently featured in the modification of interface characteristics. Here, we demonstrate magnetoelectric coupling moderated by voltage-driven oxygen migration beyond the interface in relatively thick AlO_x/GdO_x/Co(15 nm) films. Oxygen migration and Co magnetization are quantitatively mapped with polarized neutron reflectometry under electro-thermal conditioning. The depth-resolved profiles uniquely identify interfacial and bulk behaviours and a semi-reversible control of the magnetization. Magnetometry measurements suggest changes in the microstructure which disrupt long-range ferromagnetic ordering, resulting in an additional magnetically soft phase. X-ray spectroscopy confirms changes in the Co oxidation state, but not in the Gd, suggesting that the GdO_x transmits oxygen but does not source or sink it. These results together provide crucial insight into controlling magnetism via magneto-ionic motion, both at interfaces and throughout the bulk of the films.

Computational quantum magnetism: Role of noncollinear magnetism

International Nuclear Information System (INIS)

Freeman, Arthur J.; Nakamura, Kohji

2009-01-01

We are witnessing today a golden age of innovation with novel magnetic materials and with discoveries important for both basic science and device applications. Computation and simulation have played a key role in the dramatic advances of the past and those we are witnessing today. A goal-driving computational science-simulations of every-increasing complexity of more and more realistic models has been brought into greater focus with greater computing power to run sophisticated and powerful software codes like our highly precise full-potential linearized augmented plane wave (FLAPW) method. Indeed, significant progress has been achieved from advanced first-principles FLAPW calculations for the predictions of surface/interface magnetism. One recently resolved challenging issue is the role of noncollinear magnetism (NCM) that arises not only through the SOC, but also from the breaking of symmetry at surfaces and interfaces. For this, we will further review some specific advances we are witnessing today, including complex magnetic phenomena from noncollinear magnetism with no shape approximation for the magnetization (perpendicular MCA in transition-metal overlayers and superlattices; unidirectional anisotropy and exchange bias in FM and AFM bilayers; constricted domain walls important in quantum spin interfaces; and curling magnetic nano-scale dots as new candidates for non-volatile memory applications) and most recently providing new predictions and understanding of magnetism in novel materials such as magnetic semiconductors and multi-ferroic systems

Application of MCU to intelligent interface of high precision magnet power supply

International Nuclear Information System (INIS)

Xu Ruinian; Li Deming

2004-01-01

Application of the high-capability MCU in the intelligent interface is introduced in this paper. A prototype of intelligent interface for high precision huge magnet power supply was developed successfully. This intelligent interface was composed of two parts: operation panel and main board, both of which adopt a MCU of PIC16F877 respectively. The interface has many advantages, such as small size, low cost and good interference immunity. (authors)

Photoemission study of electronic structure of the half-metallic ferromagnet Co3Sn2S2

Science.gov (United States)

Holder, M.; Dedkov, Yu. S.; Kade, A.; Rosner, H.; Schnelle, W.; Leithe-Jasper, A.; Weihrich, R.; Molodtsov, S. L.

2009-05-01

Surface electronic structure of polycrystalline and single-crystalline samples of the half-metallic ferromagnet Co3Sn2S2 was studied by means of angle-resolved and core-level photoemissions. The experiments were performed in temperature regimes both above and below a Curie temperature of 176.9 K. The spectroscopic results are compared to local-spin density approximation band-structure calculations for the bulk samples. It is found that the surface sensitive experimental data are generally reproduced by the bulk computation suggesting that the theoretically predicted half-metallic properties of Co3Sn2S2 are retained at the surface.

Origin of interfacial perpendicular magnetic anisotropy in MgO/CoFe/metallic capping layer structures.

Science.gov (United States)

Peng, Shouzhong; Wang, Mengxing; Yang, Hongxin; Zeng, Lang; Nan, Jiang; Zhou, Jiaqi; Zhang, Youguang; Hallal, Ali; Chshiev, Mairbek; Wang, Kang L; Zhang, Qianfan; Zhao, Weisheng

2015-12-11

Spin-transfer-torque magnetic random access memory (STT-MRAM) attracts extensive attentions due to its non-volatility, high density and low power consumption. The core device in STT-MRAM is CoFeB/MgO-based magnetic tunnel junction (MTJ), which possesses a high tunnel magnetoresistance ratio as well as a large value of perpendicular magnetic anisotropy (PMA). It has been experimentally proven that a capping layer coating on CoFeB layer is essential to obtain a strong PMA. However, the physical mechanism of such effect remains unclear. In this paper, we investigate the origin of the PMA in MgO/CoFe/metallic capping layer structures by using a first-principles computation scheme. The trend of PMA variation with different capping materials agrees well with experimental results. We find that interfacial PMA in the three-layer structures comes from both the MgO/CoFe and CoFe/capping layer interfaces, which can be analyzed separately. Furthermore, the PMAs in the CoFe/capping layer interfaces are analyzed through resolving the magnetic anisotropy energy by layer and orbital. The variation of PMA with different capping materials is attributed to the different hybridizations of both d and p orbitals via spin-orbit coupling. This work can significantly benefit the research and development of nanoscale STT-MRAM.

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.

Magnetic chirality induced from Ruderman-Kittel-Kasuya-Yosida interaction at an interface of a ferromagnet/heavy metal heterostructure

International Nuclear Information System (INIS)

Shibuya, Taira; Matsuura, Hiroyasu; Ogata, Masao

2016-01-01

We study a microscopic derivation and the properties of the Dzyaloshinskii-Moriya interaction (DMI) between local magnetic moments in ferromagnet/heavy metal heterostructures. First, we derive DMI by Ruderman-Kittel-Kasuya-Yosida interaction through electrons in a heavy metal with Rashba spin orbit interaction (SOI). Next, we study the dependences of the DMI on the Rashba SOI, lattice constant, and chemical potential. We find that the DMI amplitude increases linearly when the Rashba SOI is small, has a maximum when the Rashba SOI is comparable to the hopping integral, and decreases when the Rashba SOI is large. The sign of the DMI not only changes depending on the sign of the Rashba SOI but also the lattice constants and the chemical potential of the heavy metal. The implications of the obtained results for experiments are discussed. (author)

Ferromagnetic half-metallic characteristic in bulk Ni 0.5M 0.5O (M=Cu, Zn and Cd): A GGAU study

KAUST Repository

Mi, Wenbo; Yang, Hua; Cheng, Yingchun; Bai, Haili

2012-01-01

Ferromagnetic half metallicity with a high spin polarization of 100% was predicted in the bulk Ni 0.5Cu 0.5O using density-functional theory method. The band gap of majority spin is 3.45 eV for Ni 0.5Cu 0.5O. The density of states of minority spin at the Fermi level are mainly from Cu 3d and O 2p in the Ni 0.5Cu 0.5O. The magnetic moments are from Ni 3d states. Ni 0.5Zn 0.5O and Ni 0.5Cd 0.5O systems are ferromagnetic insulators, but the magnetic moment of Ni 2 ions is enhanced by the Zn and Cd incorporation. Therefore, Ni 0.5Cu 0.5O is the potential candidate for spintronics devices because of the predicted high spin polarization. © 2012 Elsevier Ltd. All rights reserved.

Ferromagnetic half-metallic characteristic in bulk Ni 0.5M 0.5O (M=Cu, Zn and Cd): A GGAU study

KAUST Repository

Mi, Wenbo

2012-07-01

Ferromagnetic half metallicity with a high spin polarization of 100% was predicted in the bulk Ni 0.5Cu 0.5O using density-functional theory method. The band gap of majority spin is 3.45 eV for Ni 0.5Cu 0.5O. The density of states of minority spin at the Fermi level are mainly from Cu 3d and O 2p in the Ni 0.5Cu 0.5O. The magnetic moments are from Ni 3d states. Ni 0.5Zn 0.5O and Ni 0.5Cd 0.5O systems are ferromagnetic insulators, but the magnetic moment of Ni 2 ions is enhanced by the Zn and Cd incorporation. Therefore, Ni 0.5Cu 0.5O is the potential candidate for spintronics devices because of the predicted high spin polarization. © 2012 Elsevier Ltd. All rights reserved.

Ultrahigh Tunneling-Magnetoresistance Ratios in Nitride-Based Perpendicular Magnetic Tunnel Junctions from First Principles

Science.gov (United States)

Yang, Baishun; Tao, Lingling; Jiang, Leina; Chen, Weizhao; Tang, Ping; Yan, Yu; Han, Xiufeng

2018-05-01

We report a first-principles study of electronic structures, magnetic properties, and the tunneling-magnetoresistance (TMR) effect of a series of ferromagnetic nitride M4N (M =Fe , Co, Ni)-based magnetic tunnel junctions (MTJs). It is found that bulk Fe4 N reveals a half-metal nature in terms of the Δ1 state. A perpendicular magnetic anisotropy is observed in the periodic system Fe4 N /MgO . In particular, the ultrahigh TMR ratio of over 24 000% is predicted in the Fe4 N /MgO /Fe4N MTJ due to the interface resonance tunneling and relatively high transmission for states of other symmetry. Besides, the large TMR can be maintained with the change of atomic details at the interface, such as the order-disorder interface, the change of thickness of the MgO barrier, and different in-plane lattice constants of the MTJ. The physical origin of the TMR effect can be well understood by analyzing the band structure and transmission channel of bulk Fe4 N as well as the transmission in momentum space of Fe4 N /MgO /Fe4N . Our results suggest that the Fe4 N /MgO /Fe4N MTJ is a benefit for spintronic applications.

First-principles studies on 3d transition metal atom adsorbed twin graphene

Science.gov (United States)

Li, Lele; Zhang, Hong; Cheng, Xinlu; Miyamoto, Yoshiyuki

2018-05-01

Twin graphene is a new two-dimensional semiconducting carbon allotrope which is proposed recently. The structural, magnetic and electronic properties are investigated for 3d transition metal (TM) atom adsorbed twin graphene by means of GGA+U calculations. The results show most of single 3d transition metal atom except Zn can make twin graphene magnetization. The adsorption of single TM atom can also make the twin graphene systems turn to half metal (V adsorption), half-semiconductor (Fe adsorption) or metal (Sc, Cr, Mn, Co and Cu adsorption). The semiconducting nature still exists for Ti, Ni and Zn adsorption. All the 3d TM adatoms belong to n-type doping for transferring charge to the neighboring C atoms and have strong covalent bond with these C atoms. The influence of Hubbard U value on half-metallic V adsorbed system is also considered. As the U increases, the system can gradually transform from metal to half metal and metal. The effect of the coverage is investigated for two TM atoms (Sc-Fe) adsorption, too. We can know TM atoms adsorbed twin graphene have potentials to be spintronic device and nanomagnets from the results.

First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

International Nuclear Information System (INIS)

Ullah, Hamid; Inayat, Kalsoom; Khan, S.A; Mohammad, S.; Ali, A.; Alahmed, Z.A.; Reshak, A.H.

2015-01-01

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga 1−x Mn x X (X=P, As) compounds reveal that Ga 0.75 Mn 0.25 P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As and tune Ga 0.25 Mn 0.75 As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga 0.75 Mn 0.25 P, Ga 0.75 Mn 0.25 As and Ga 0.5 Mn 0.5 As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices

Recovering heavy rare earth metals from magnet scrap

Science.gov (United States)

Ott, Ryan T.; McCallum, Ralph W.; Jones, Lawrence L.

2017-08-08

A method of treating rare earth metal-bearing permanent magnet scrap, waste or other material in a manner to recover the heavy rare earth metal content separately from the light rare earth metal content. The heavy rare earth metal content can be recovered either as a heavy rare earth metal-enriched iron based alloy or as a heavy rare earth metal based alloy.

Oblique interactions of detonation waves with explosive/metal interfaces

International Nuclear Information System (INIS)

Walsh, J.M.

1982-12-01

The interaction of a detonation wave with an explosive/metal interface is considered. Theoretical models are discussed, and calculated results are given for PBX 9501 onto uranium, tantalum, copper, 304 stainless steel, aluminum, and nickel. For PBX 9501 onto aluminum and copper, regular shock reflection (in the PBX 9501) at small angles changes to regular rarefaction reflection (Prandtl-Meyer flow) at large angles, and the curve of metal-shock pressure vs incidence angle is smooth. For the other metals, there is a discontinuity in shock pressure where low-angle, regular reflection transists to Mach reflection, and a smaller discontinuity where the Mach reflection changes back to high-angle regular reflection

Liquid metal MHD studies with non-magnetic and ferro-magnetic structural material

Energy Technology Data Exchange (ETDEWEB)

Patel, A., E-mail: anipatel2009@gmail.com [Institute of Plasma Research, Gandhinagar 382428, Gujarat (India); Bhattacharyay, R. [Institute of Plasma Research, Gandhinagar 382428, Gujarat (India); Swain, P.K.; Satyamurthy, P. [Bhabha Atomic Research Center, Mumbai 400085, Maharashtra (India); Sahu, S.; Rajendrakumar, E. [Institute of Plasma Research, Gandhinagar 382428, Gujarat (India); Ivanov, S.; Shishko, A.; Platacis, E.; Ziks, A. [Institute of Physics, University of Latvia, Salaspils 2169 (Latvia)

2014-10-15

Highlights: • Effect of structural material on liquid metal MHD phenomena is studied. • Two identical test sections, one made of SS316L (non-magnetic) and other made of SS430 (ferromagnetic) structural material, are considered. • Wall electric potential and liquid metal pressure drop are compared under various experimental conditions. • Experimental results suggest screening of external magnetic field for SS430 material below the saturation magnetic field. - Abstract: In most of the liquid metal MHD experiments reported in the literature to study liquid breeder blanket performance, SS316/SS304 grade steels are used as the structural material which is non-magnetic. On the other hand, the structural material for fusion blanket systems has been proposed to be ferritic martensitic grade steel (FMS) which is ferromagnetic in nature. In the recent experimental campaign, liquid metal MHD experiments have been carried out with two identical test sections: one made of SS316L (non-magnetic) and another with SS430 (ferromagnetic), to compare the effect of structural materials on MHD phenomena for various magnetic fields (up to 4 T). The maximum Hartmann number and interaction number are 1047 and 300, respectively. Each test section consists of square channel (25 mm × 25 mm) cross-section with two U bends, with inlet and outlet at the middle portion of two horizontal legs, respectively. Pb–Li enters into the test section through a square duct and distributed into two parallel paths through a partition plate. In each parallel path, it travels ∼0.28 m length in plane perpendicular to the magnetic field and faces two 90° bends before coming out of the test section through a single square duct. The wall electrical potential and MHD pressure drop across the test sections are compared under identical experimental conditions. Similar MHD behavior is observed with both the test section at higher value of the magnetic field (>2 T)

Density functional theory based study of chlorine doped WS2-metal interface

International Nuclear Information System (INIS)

Chanana, Anuja; Mahapatra, Santanu

2016-01-01

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS 2 with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS 2 supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the pure supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS 2 .

Biomimetic synthesis and morphological control of metal carbonates at the air/solution interface

International Nuclear Information System (INIS)

Lee, Shichoon; Cho, Kilwon; Son, Younggon

2012-01-01

Biomimetic approaches can provide a means of fabricating nanostructured materials under environmentally benign conditions. In this paper, we synthesized metal carbonate films, such as calcite, strontianite, malachite, and hydrozincite films, at the air-solution interface of solutions containing corresponding metal ions by using inflowing CO 2 from the atmosphere. The addition of acidic polymers, fulfilling the role of an acidic protein in biomineralization, provided CaCO 3 nanofibers, SrCO 3 nanofibers oriented in a specific direction, and copper carbonate and zinc carbonate hydroxide thin films. The metal carbonates prepared in this study were used as precursors for the formation of metal oxide nanocrystals via pyrolysis. This work showed that various metal carbonates and metal oxides with nanostructures can be prepared by using atmospheric CO 2 . - Highlights: ► Biomimetic synthesis of metal carbonate nanofilms at the air/solution interface. ► The reaction between metal ions and carbonate ions derived from CO 2 in the air. ► Calcium, strontium, copper and zinc carbonates were formed. ► The morphologies of the nanofilms were controlled by adding the acidic polymer. ► Nanostructured metal oxides were prepared by pyrolysis of the metal carbonates.

Coupling between crystal structure and magnetism in transition-metal oxides

Science.gov (United States)

Barton, Phillip Thomas

Transition-metal oxides exhibit a fascinating array of phenomena ranging from superconductivity to negative thermal expansion to catalysis. This dissertation focuses on magnetism, which is integral to engineering applications such as data storage, electric motors/generators, and transformers. The investigative approach follows structure-property relationships from materials science and draws on intuition from solid-state chemistry. The interplay between crystal structure and magnetic properties is studied experimentally in order to enhance the understanding of magnetostructural coupling mechanisms and provide insight into avenues for tuning behavior. A combination of diffraction and physical property measurements were used to study structural and magnetic phase transitions as a function of chemical composition, temperature, and magnetic field. The systems examined are of importance in Li-ion battery electrochemistry, condensed-matter physics, solid-state chemistry, and p-type transparent conducting oxides. The materials were prepared by solid-state reaction of powder reagents at high temperatures for periods lasting tens of hours. The first project discussed is of a solid solution between NiO, a correlated insulator, and LiNiO2, a layered battery cathode. Despite the deceptive structural and compositional simplicity of this system, a complete understanding of its complex magnetic properties has remained elusive. This study shows that nanoscale domains of chemical order form at intermediate compositions, creating interfaces between antiferromagnetism and ferrimagnetism that give rise to magnetic exchange bias. A simple model of the magnetism is presented along with a comprehensive phase diagram. The second set of investigations focus on the Ge-Co-O system where the spin-orbit coupling of Co(II) plays a significant role. GeCo2O 4 is reported to exhibit unusual magnetic behavior that arises from Ising spin in its spinel crystal structure. Studies by variable

Spin and Charge Transport in 2D Materials and Magnetic Insulator/Metal Heterostructures

Science.gov (United States)

Amamou, Walid

Spintronic devices are very promising for future information storage, logic operations and computation and have the potential to replace current CMOS technology approaching the scaling limit. In particular, the generation and manipulation of spin current enables the integration of storage and logic within the same circuit for more powerful computing architectures. In this thesis, we examine the manipulation of spins in 2D materials such as graphene and metal/magnetic insulator heterostructures. In particular, we investigate the feasibility for achieving magnetization switching of a nanomagnet using graphene as a nonmagnetic channel material for All Spin Logic Device applications. Using in-situ MBE deposition of nanomagnet on graphene spin valve, we demonstrate the presence of an interfacial spin dephasing at the interface between the graphene and the nanomagnet. By introducing a Cu spacer between the nanomagnet and graphene, we demonstrate that this interfacial effect is related to an exchange interaction between the spin current and the disordered magnetic moment of the nanomagnet in the first monolayer. In addition to the newly discovered interfacial spin relaxation effect, the extracted contact resistance area product of the nanomagnet/graphene interface is relatively high on the order of 1Omicrom2. In practice, reducing the contact resistance will be as important as eliminating the interfacial relaxation in order to achieve magnetization switching. Furthermore, we examine spin manipulation in a nonmagnetic Pt using an internal magnetic exchange field produced by the adjacent magnetic insulator CoFe2O4 grown by MBE. Here, we report the observation of a strong magnetic proximity effect of Pt deposited on top of a perpendicular magnetic anisotropy (PMA) inverse spinel material Cobalt Ferrite (CFO, CoFe 2O4). The CFO was grown by MBE and its magnetization was characterized by Vibrating Sample Magnetometry (VSM) demonstrating the strong out of plane magnetic

A Review of Permanent Magnet Stirring During Metal Solidification

Science.gov (United States)

Zeng, Jie; Chen, Weiqing; Yang, Yindong; Mclean, Alexander

2017-12-01

Rather than using conventional electromagnetic stirring (EMS) with three-phase alternating current, permanent magnet stirring (PMS), based on the use of sintered NdFeB material which has excellent magnetic characteristics, can be employed to generate a magnetic field for the stirring of liquid metal during solidification. Recent experience with steel casting indicates that PMS requires less than 20 pct of the total energy compared with EMS. Despite the excellent magnetic density properties and low power consumption, this relatively new technology has received comparatively little attention by the metal casting community. This paper reviews simulation modeling, experimental studies, and industrial trials of PMS conducted during recent years. With the development of magnetic simulation software, the magnetic field and associated flow patterns generated by PMS have been evaluated. Based on the results obtained from laboratory experiments, the effects of PMS on metal solidification structures and typical defects such as surface pinholes and center cavities are summarized. The significance of findings obtained from trials of PMS within the metals processing sector, including the continuous casting of steel, are discussed with the aim of providing an overview of the relevant parameters that are of importance for further development and industrial application of this innovative technology.

Invariance of the magnetic behavior and AMI in ferromagnetic biphase films with distinct non-magnetic metallic spacers

Energy Technology Data Exchange (ETDEWEB)

Silva, E.F. [Departamento de Física, Universidade Federal do Rio Grande do Norte, 59078-900 Natal, RN (Brazil); Departamento de Física, Universidade Federal de Pernambuco, 50670-901 Recife, PE (Brazil); Gamino, M. [Departamento de Física, Universidade Federal de Pernambuco, 50670-901 Recife, PE (Brazil); Instituto de Física, Universidade Federal do Rio Grande de Sul, 91501-970 Porto Alegre, RS (Brazil); Andrade, A.M.H. de [Instituto de Física, Universidade Federal do Rio Grande de Sul, 91501-970 Porto Alegre, RS (Brazil); Vázquez, M. [Instituto de Ciencia de Materiales de Madrid, CSIC, 28049 Madrid (Spain); Correa, M.A. [Departamento de Física, Universidade Federal do Rio Grande do Norte, 59078-900 Natal, RN (Brazil); Bohn, F., E-mail: felipebohn@fisica.ufrn.br [Departamento de Física, Universidade Federal do Rio Grande do Norte, 59078-900 Natal, RN (Brazil)

2017-02-01

We investigate the quasi-static magnetic, magnetotransport, and dynamic magnetic properties in ferromagnetic biphase films with distinct non-magnetic metallic spacer layers. We observe that the nature of the non-magnetic metallic spacer material does not have significant influence on the overall biphase magnetic behavior, and, consequently, on the magnetotransport and dynamic magnetic responses. We focus on the magnetoimpedance effect and verify that the films present asymmetric magnetoimpedance effect. Moreover, we explore the possibility of tuning the linear region of the magnetoimpedance curves around zero magnetic field by varying the probe current frequency in order to achieve higher sensitivity values. The invariance of the magnetic behavior and the asymmetric magnetoimpedance effect in ferromagnetic biphase films with distinct non-magnetic metallic spacers place them as promising candidates for probe element and open possibilities to the development of lower-cost high sensitivity linear magnetic field sensor devices.

Molten metal feed system controlled with a traveling magnetic field

International Nuclear Information System (INIS)

Praeg, W.F.

1991-01-01

This patent describes a continuous metal casting system in which the feed of molten metal controlled by means of a linear induction motor capable of producing a magnetic traveling wave in a duct that connects a reservoir of molten metal to a caster. The linear induction motor produces a traveling magnetic wave in the duct in opposition to the pressure exerted by the head of molten metal in the reservoir

Gas-phase synthesis of magnetic metal/polymer nanocomposites

Science.gov (United States)

Starsich, Fabian H. L.; Hirt, Ann M.; Stark, Wendelin J.; Grass, Robert N.

2014-12-01

Highly magnetic metal Co nanoparticles were produced via reducing flame spray pyrolysis, and directly coated with an epoxy polymer in flight. The polymer content in the samples varied between 14 and 56 wt% of nominal content. A homogenous dispersion of Co nanoparticles in the resulting nanocomposites was visualized by electron microscopy. The size and crystallinity of the metallic fillers was not affected by the polymer, as shown by XRD and magnetic hysteresis measurements. The good control of the polymer content in the product nanocomposite was shown by elemental analysis. Further, the successful polymerization in the gas phase was demonstrated by electron microscopy and size measurements. The presented effective, dry and scalable one-step synthesis method for highly magnetic metal nanoparticle/polymer composites presented here may drastically decrease production costs and increase industrial yields.

Influence of strain and polycrystalline ordering on magnetic properties of high moment rare earth metals and alloys

International Nuclear Information System (INIS)

Scheunert, G; Ward, C; Hendren, W R; Bowman, R M; Lapicki, A A; Hardeman, R; Mooney, M; Gubbins, M

2014-01-01

Despite being the most suitable candidates for solenoid pole pieces in state-of-the-art superconductor-based electromagnets, the intrinsic magnetic properties of heavy rare earth metals and their alloys have gained comparatively little attention. With the potential of integration in micro and nanoscale devices, thin films of Gd, Dy, Tb, DyGd and DyTb were plasma-sputtered and investigated for their in-plane magnetic properties, with an emphasis on magnetization versus temperature profiles. Based on crystal structure analysis of the polycrystalline rare earth films, which consist of a low magnetic moment fcc layer at the seed interface topped with a higher moment hcp layer, an experimental protocol is introduced which allows the direct magnetic analysis of the individual layers. In line with the general trend of heavy lanthanides, the saturation magnetization was found to drop with increasing unit cell size. In situ annealed rare earth films exceeded the saturation magnetization of a high-moment Fe 65 Co 35 reference film in the cryogenic temperature regime, proving their potential for pole piece applications; however as-deposited rare earth films were found completely unsuitable. In agreement with theoretical predictions, sufficiently strained crystal phases of Tb and Dy did not exhibit an incommensurate magnetic order, unlike their single-crystal counterparts which have a helical phase. DyGd and DyTb alloys followed the trends of the elemental rare earth metals in terms of crystal structure and magnetic properties. Inter-rare-earth alloys hence present a desirable blend of saturation magnetization and operating temperature. (paper)

Infrared Spectroscopy as Molecular Probe of the Macroscopic Metal-Liquid Interface

Directory of Open Access Journals (Sweden)

Johannes Kiefer

2017-11-01

Full Text Available Metal-liquid interfaces are of the utmost importance in a number of scientific areas, including electrochemistry and catalysis. However, complicated analytical methods and sample preparation are usually required to study the interfacial phenomena. We propose an infrared spectroscopic approach that enables investigating the molecular interactions at the interface, but needing only minimal or no sample preparation. For this purpose, the internal reflection element (IRE is wetted with a solution as first step. Second, a small plate of the metal of interest is put on top and pressed onto the IRE. The tiny amount of liquid that is remaining between the IRE and the metal is sufficient to produce an IR spectrum with good signal to noise ratio, from which information about molecular interactions, such as hydrogen bonding, can be deduced. Proof-of-concept experiments were carried out with aqueous salt and acid solutions and an aluminum plate.

Positron beam analysis of polymer/metal interfaces under stress

NARCIS (Netherlands)

Escobar Galindo, R.; van Veen, A.; Garcia, A.A.; Schut, H.; de Hosson, J.T.M.; Triftshauser, W; Kogel, G; Sperr, P

2001-01-01

The polymers Epoxy and Poly(Methyl MethAcrylate) spin coated on Interstitial Free (IF) steel were subjected to external stresses and studied using the Delft Variable Energy Positron (VEP) beam facility. The polymer/metal interface was identified using an S-W map. After tensile experiments vacancy

Field enhancement at metallic interfaces due to quantum confinement

DEFF Research Database (Denmark)

Öztürk, Fatih; Xiao, Sanshui; Yan, Min

2011-01-01

We point out an apparently overlooked consequence of the boundary conditions obeyed by the electric displacement vector at air-metal interfaces: the continuity of the normal component combined with the quantum mechanical penetration of the electron gas in the air implies the existence of a surfac...

Half-Metallic Anti-Ferromagnets

Indian Academy of Sciences (India)

This would be a particularly desirable property, for example in spin-polarized Scanning Tunneling Microscopy (STM) , …Currently such experiments are complicated by the existence of a permanent magnetic tip (required to produce the spin-polarized electrons) close to the magnetic surface being investigated.

Addendum to 'Half coalescence of the m=1, n=1 magnetic island in tokamaks'

International Nuclear Information System (INIS)

Bussac, M.N.; Pellat, R.

1985-01-01

As an addendum to our previous work concerning the half-coalescence instability of an m=1, n=1 magnetic island in tokamaks, the potential energy is given for an arbitrary shape of the separatrix. (orig.)

Microstructure of bonding interface for resistance welding of Zr-based metallic glass sheets

International Nuclear Information System (INIS)

Kuroda, Toshio; Ikeuchi, Kenji; Shimada, Masahiro; Kobayashi, Akira; Kimura, Hisamichi; Inoue, Akihisa

2009-01-01

Resistance welding of Zr 55 Cu 30 Al 10 Ni 5 metallic glass sheets was investigated at 723 K in a supercooled liquid region. The welding time was changed from 5 s to 20 s at 723 K. The joint interface of the metallic glass was no defect and no crack. X-ray diffraction technique of the bonding interface of specimens was performed. The specimens showed halo patterns showing existence of only glassy phase, when the welding time was 5 s and 10 s. X-ray diffraction patterns of specimen bonded for 20 s showed crystalline peaks with halo patterns for the welding for 20 s. The crystalline phase at the bonding interface was small. Transmission electron micrograph at the bonding interface showed nanostructures of NiZr 2 and Al 5 Ni 3 Zr 2 . (author)

On the modification of metal/ceramic interfaces by low energy ion/atom bombardment during film growth

International Nuclear Information System (INIS)

Rigsbee, J.M.; Scott, P.A.; Knipe, R.K.; Hock, V.F.

1986-01-01

Elemental Cu and Ti films have been deposited onto ceramic substrates with a plasma-aided physical vapor deposition (ion-plating) process. This paper discusses how the structure and chemistry of the metallic film and the metal/ceramic interface are modified by low energy ion and neutral atom bombardment. Emphasis is placed on determining how low energy ion/neutral atom bombardment affects the strength of the metal/ceramic interface. Analyses of the film, interface and substrate regions have employed scanning Auger microprobe, secondary ion mass spectroscopy, SEM/STEM-energy dispersive X-ray and TEM/STEM imaging and microdiffraction techniques. (Auth.)

Characterization of Interface State in Silicon Carbide Metal Oxide Semiconductor Capacitors

Science.gov (United States)

Kao, Wei-Chieh

Silicon carbide (SiC) has always been considered as an excellent material for high temperature and high power devices. Since SiC is the only compound semiconductor whose native oxide is silicon dioxide (SiO2), it puts SiC in a unique position. Although SiC metal oxide semiconductor (MOS) technology has made significant progress in recent years, there are still a number of issues to be overcome before more commercial SiC devices can enter the market. The prevailing issues surrounding SiC MOSFET devices are the low channel mobility, the low quality of the oxide layer and the high interface state density at the SiC/SiO2 interface. Consequently, there is a need for research to be performed in order to have a better understanding of the factors causing the poor SiC/SiO2 interface properties. In this work, we investigated the generation lifetime in SiC materials by using the pulsed metal oxide semiconductor (MOS) capacitor method and measured the interface state density distribution at the SiC/SiO2 interface by using the conductance measurement and the high-low frequency capacitance technique. These measurement techniques have been performed on n-type and p-type SiC MOS capacitors. In the course of our investigation, we observed fast interface states at semiconductor-dielectric interfaces in SiC MOS capacitors that underwent three different interface passivation processes, such states were detected in the nitrided samples but not observed in PSG-passivated samples. This result indicate that the lack of fast states at PSG-passivated interface is one of the main reasons for higher channel mobility in PSG MOSFETs. In addition, the effect of mobile ions in the oxide on the response time of interface states has been investigated. In the last chapter we propose additional methods of investigation that can help elucidate the origin of the particular interface states, enabling a more complete understanding of the SiC/SiO2 material system.

Electrical performance of a string of magnets representing a half-cell of the LHC machine

International Nuclear Information System (INIS)

Rodriguez-Mateos, F.; Coull, L.; Dahlerup-Petersen, K.; Hagedorn, D.; Krainz, G.; Rijllart, A.; McInturff, A.

1996-01-01

Tests have been carried out on a string of prototype superconducting magnets, consisting of one double-quadrupole and two double-dipoles forming the major part of a half-cell of the LHC machine. The magnets are protected individually by cold diodes and quench heaters. The electrical aspects of these tests are described here. The performance during quench of the protection diodes and the associated interconnections was studied. Tests determined the magnet quench performance in training and at different ramp-rates, and investigated the inter-magnet propagation of quenches. Current lead and inter-magnet contact resistances were controlled and the performance of the power converter and the dump switches assessed

Electrical performance of a string of magnets representing a half-cell of the LHC machine

International Nuclear Information System (INIS)

Rodriguez-Mateos, F.; Coull, L.; Dahlerup-Petersen, K.; Hagedorn, D.; Krainz, G.; Rijllart, A.; McInturff, A.

1995-01-01

Tests have been carried out on a string prototype superconducting magnets, consisting of one double-quadrupole and two double-dipoles forming the major part of a half-cell of the LHC machine. The magnets are protected individually by ''cold diodes'' and quench heaters. The electrical aspects of these tests are described here. The performance during quench of the protection diodes and the associated interconnections was studied. Tests determined the magnet quench performance in training and at different ramp-rates, and investigated the inter-magnet propagation of quenches. Current lead and inter-magnet contact resistances were controlled and the performance of the power converter and the dump switches assessed

Robust band gap and half-metallicity in graphene with triangular perforations

Science.gov (United States)

Gregersen, Søren Schou; Power, Stephen R.; Jauho, Antti-Pekka

2016-06-01

Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG≃500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy, reducing the band gaps compared to the unpolarized case. This behavior is also found to be robust in the presence of disorder. Our results highlight the possibilities of using triangular perforations in graphene to open electronic band gaps in systems with experimentally realistic levels of disorder, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications.

New theory of effective work functions at metal/high-k dielectric interfaces : application to metal/high-k HfO2 and la2O 3 dielectric interfaces

OpenAIRE

Shiraishi, Kenji; Nakayama, Takashi; Akasaka, Yasushi; Miyazaki, Seiichi; Nakaoka, Takashi; Ohmori, Kenji; Ahmet, Parhat; Torii, Kazuyoshi; Watanabe, Heiji; Chikyow, Toyohiro; Nara, Yasuo; Iwai, Hiroshi; Yamada, Keisaku

2006-01-01

We have constructed a universal theory of the work functions at metal/high-k HfO2 and La2O3 dielectric interfaces by introducing a new concept of generalized charge neutrality levels. Our theory systematically reproduces the experimentally observed work functions of various gate metals on Hf-based high-k dielectrics, including the hitherto unpredictable behaviors of the work functions of p-metals. Our new concept provides effective guiding principles to achieving near-bandedge work functions ...

Split and Compensated Hyperfine Fields in Magnetic Metal Clusters

International Nuclear Information System (INIS)

Nakamura, H.; Chudo, H.; Shiga, M.; Kohara, T.

2004-01-01

As prominent characteristics of magnetic metal cluster found in vanadium sulfides, we point out marked separation and compensation of the hyperfine field at the nuclear site; these are in somewhat discordance with the common sense for 3d transition-metal magnets, where the on-site isotropic field, scaling the ordered moment magnitude, is dominant.

Transition metal oxide as anode interface buffer for impedance spectroscopy

Science.gov (United States)

Xu, Hui; Tang, Chao; Wang, Xu-Liang; Zhai, Wen-Juan; Liu, Rui-Lan; Rong, Zhou; Pang, Zong-Qiang; Jiang, Bing; Fan, Qu-Li; Huang, Wei

2015-12-01

Impedance spectroscopy is a strong method in electric measurement, which also shows powerful function in research of carrier dynamics in organic semiconductors when suitable mathematical physical models are used. Apart from this, another requirement is that the contact interface between the electrode and materials should at least be quasi-ohmic contact. So in this report, three different transitional metal oxides, V2O5, MoO3 and WO3 were used as hole injection buffer for interface of ITO/NPB. Through the impedance spectroscopy and PSO algorithm, the carrier mobilities and I-V characteristics of the NPB in different devices were measured. Then the data curves were compared with the single layer device without the interface layer in order to investigate the influence of transitional metal oxides on the carrier mobility. The careful research showed that when the work function (WF) of the buffer material was just between the work function of anode and the HOMO of the organic material, such interface material could work as a good bridge for carrier injection. Under such condition, the carrier mobility measured through impedance spectroscopy should be close to the intrinsic value. Considering that the HOMO (or LUMO) of most organic semiconductors did not match with the work function of the electrode, this report also provides a method for wide application of impedance spectroscopy to the research of carrier dynamics.

First-principles calculation on dilute magnetic alloys in zinc blend crystal structure

Energy Technology Data Exchange (ETDEWEB)

Ullah, Hamid, E-mail: hamidullah@yahoo.com [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Inayat, Kalsoom [Department of Physics, Government Post Graduate Jahanzeb College, Saidu Sharif Swat (Pakistan); Khan, S.A; Mohammad, S. [Department of Physics, Materials Modeling Laboratory, Hazara University, Mansehra 21300 (Pakistan); Ali, A. [Department of Advanced Materials Science & Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 (Korea, Republic of); Alahmed, Z.A. [Department of Physics and Astronomy, King Saud University, Riyadh 11451 (Saudi Arabia); Reshak, A.H. [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

2015-07-01

Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic alloys in zinc blende structure. The first-principles study is carried out on Mn doped III–V semiconductors. The calculated band structures, electronic properties and magnetic properties of Ga{sub 1−x}Mn{sub x}X (X=P, As) compounds reveal that Ga{sub 0.75}Mn{sub 0.25}P is half metallic turned to be metallic with increasing x to 0.5 and 0.75, whereas substitute P by As cause to maintain the half-metallicity nature in both of Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As and tune Ga{sub 0.25}Mn{sub 0.75}As to be metallic. Calculated total magnetic moments and the robustness of half-metallicity of Ga{sub 0.75}Mn{sub 0.25}P, Ga{sub 0.75}Mn{sub 0.25}As and Ga{sub 0.5}Mn{sub 0.5}As with respect to the variation in lattice parameters are also discussed. The predicted theoretical evidence shows that some Mn-doped III–V semiconductors can be effectively used in spintronic devices.

Nanoscale Chemical and Valence Evolution at the Metal/Oxide Interface: A Case Study of Ti/SrTiO 3

KAUST Repository

Li, Yangyang

2016-06-27

Metal/oxide interfaces are ubiquitous in a wide range of applications such as electronics, photovoltaics, memories, catalysis, and sensors. However, there have been few investigations dedicated to the nanoscale structural and chemical characteristics of these buried interfaces. In this work, the metal/oxide interface between Ti and SrTiO3 (STO) is examined as a prototypical system using high-resolution scanning transmission electron microscopy and electron energy loss spectroscopy. An atomic-thin Ti2O3-like layer at the Ti/STO interface prepared at room temperature is discovered, and first-principles calculations predict a metallic band structure of this 2D electron system. As a universal feature of such interfaces prepared at different temperatures, near the interface nanoscale oxygen-deficient domains and continuous modulation of Ti oxidation states are found. Overall, these results directly reveal complex chemical and valence evolutions at the metal/oxide interfaces, providing microscopic insights on such heterostructures. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Current-induced switching in a magnetic insulator

Science.gov (United States)

Avci, Can Onur; Quindeau, Andy; Pai, Chi-Feng; Mann, Maxwell; Caretta, Lucas; Tang, Astera S.; Onbasli, Mehmet C.; Ross, Caroline A.; Beach, Geoffrey S. D.

2017-03-01

The spin Hall effect in heavy metals converts charge current into pure spin current, which can be injected into an adjacent ferromagnet to exert a torque. This spin-orbit torque (SOT) has been widely used to manipulate the magnetization in metallic ferromagnets. In the case of magnetic insulators (MIs), although charge currents cannot flow, spin currents can propagate, but current-induced control of the magnetization in a MI has so far remained elusive. Here we demonstrate spin-current-induced switching of a perpendicularly magnetized thulium iron garnet film driven by charge current in a Pt overlayer. We estimate a relatively large spin-mixing conductance and damping-like SOT through spin Hall magnetoresistance and harmonic Hall measurements, respectively, indicating considerable spin transparency at the Pt/MI interface. We show that spin currents injected across this interface lead to deterministic magnetization reversal at low current densities, paving the road towards ultralow-dissipation spintronic devices based on MIs.

Transition metal nuclear magnetic resonance

International Nuclear Information System (INIS)

Pregosin, P.S.

1991-01-01

Transition metal NMR spectroscopy has progressed enormously in recent years. New methods, and specifically solid-state methods and new pulse sequences, have allowed access to data from nuclei with relatively low receptivities with the result that chemists have begun to consider old and new problems, previously unapproachable. Moreover, theory, computational science in particular, now permits the calculation of not just 13 C, 15 N and other light nuclei chemical shifts, but heavy main-group element and transition metals as well. These two points, combined with increasing access to high field pulsed spectrometer has produced a wealth of new data on the NMR transition metals. A new series of articles concerned with measuring, understanding and using the nuclear magnetic resonance spectra of the metals of Group 3-12 is presented. (author)

The R and D of half-sine pulser for eddy-current septum magnet

International Nuclear Information System (INIS)

Fu Luxin; Han Qian; Kang Wen

2002-01-01

The SSRF requires high-amplitude half-sine pulse current (10kA) and relatively narrow pulse width (∼60μs) for its eddy-current septum magnets. Moreover the machine will need a very high level of performance from the pulsers, particularly in terms of pulse amplitude stability and regulating range. For the convenience of maintenance the pulsers will be installed in the power supply hall and cabled to their eddy-current septum magnets by RG220/U. The author presents the pulser design and R and D results

The R and D of half-sine pulser for eddy-current septum magnet

CERN Document Server

Fu Lu Xin; Kang Wen

2002-01-01

The SSRF requires high-amplitude half-sine pulse current (10kA) and relatively narrow pulse width (approx 60 mu s) for its eddy-current septum magnets. Moreover the machine will need a very high level of performance from the pulsers, particularly in terms of pulse amplitude stability and regulating range. For the convenience of maintenance the pulsers will be installed in the power supply hall and cabled to their eddy-current septum magnets by RG220/U. The author presents the pulser design and R and D results

Interface properties of superlattices with artificially broken symmetry

International Nuclear Information System (INIS)

Lottermoser, Th.; Yamada, H.; Matsuno, J.; Arima, T.; Kawasaki, M.; Tokura, Y.

2007-01-01

We have used superlattices made of thin layers of transition metal oxides to design the so-called multiferroics, i.e. materials possessing simultaneously an electric polarization and a magnetic ordering. The polarization originates from the asymmetric stacking order accompanied by charge transfer effects, while the latter one also influences the magnetic properties of the interfaces. Due to the breaking of space and time-reversal symmetry by multiple ordering mechanism magnetic second harmonic generation is proven to be an ideal method to investigate the electric and magnetic properties of the superlattices

Molten metal feed system controlled with a traveling magnetic field

Science.gov (United States)

Praeg, Walter F.

1991-01-01

A continuous metal casting system in which the feed of molten metal is controlled by means of a linear induction motor capable of producing a magnetic traveling wave in a duct that connects a reservoir of molten metal to a caster. The linear induction motor produces a traveling magnetic wave in the duct in opposition to the pressure exerted by the head of molten metal in the reservoir so that p.sub.c =p.sub.g -p.sub.m where p.sub.c is the desired pressure in the caster, p.sub.g is the gravitational pressure in the duct exerted by the force of the head of molten metal in the reservoir, and p.sub.m is the electromagnetic pressure exerted by the force of the magnetic field traveling wave produced by the linear induction motor. The invention also includes feedback loops to the linear induction motor to control the casting pressure in response to measured characteristics of the metal being cast.

Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes.

Science.gov (United States)

Marmolejo-Tejada, Juan Manuel; Dolui, Kapildeb; Lazić, Predrag; Chang, Po-Hao; Smidstrup, Søren; Stradi, Daniele; Stokbro, Kurt; Nikolić, Branislav K

2017-09-13

The control of recently observed spintronic effects in topological-insulator/ferromagnetic-metal (TI/FM) heterostructures is thwarted by the lack of understanding of band structure and spin textures around their interfaces. Here we combine density functional theory with Green's function techniques to obtain the spectral function at any plane passing through atoms of Bi 2 Se 3 and Co or Cu layers comprising the interface. Instead of naively assumed Dirac cone gapped by the proximity exchange field spectral function, we find that the Rashba ferromagnetic model describes the spectral function on the surface of Bi 2 Se 3 in contact with Co near the Fermi level E F 0 , where circular and snowflake-like constant energy contours coexist around which spin locks to momentum. The remnant of the Dirac cone is hybridized with evanescent wave functions from metallic layers and pushed, due to charge transfer from Co or Cu layers, a few tenths of an electron-volt below E F 0 for both Bi 2 Se 3 /Co and Bi 2 Se 3 /Cu interfaces while hosting distorted helical spin texture wounding around a single circle. These features explain recent observation of sensitivity of spin-to-charge conversion signal at TI/Cu interface to tuning of E F 0 . Crucially for spin-orbit torque in TI/FM heterostructures, few monolayers of Co adjacent to Bi 2 Se 3 host spectral functions very different from the bulk metal, as well as in-plane spin textures (despite Co magnetization being out-of-plane) due to proximity spin-orbit coupling in Co induced by Bi 2 Se 3 . We predict that out-of-plane tunneling anisotropic magnetoresistance in Cu/Bi 2 Se 3 /Co vertical heterostructure can serve as a sensitive probe of the type of spin texture residing at E F 0 .

When fast and slow interfaces grow together: Connection to the half-space problem of the Kardar-Parisi-Zhang class

Science.gov (United States)

Ito, Yasufumi; Takeuchi, Kazumasa A.

2018-04-01

We study height fluctuations of interfaces in the (1 +1 ) -dimensional Kardar-Parisi-Zhang (KPZ) class, growing at different speeds in the left half and the right half of space. Carrying out simulations of the discrete polynuclear growth model with two different growth rates, combined with the standard setting for the droplet, flat, and stationary geometries, we find that the fluctuation properties at and near the boundary are described by the KPZ half-space problem developed in the theoretical literature. In particular, in the droplet case, the distribution at the boundary is given by the largest-eigenvalue distribution of random matrices in the Gaussian symplectic ensemble, often called the GSE Tracy-Widom distribution. We also characterize crossover from the full-space statistics to the half-space one, which arises when the difference between the two growth speeds is small.

Charge transfer and redistribution at interfaces between metals and 2D materials

NARCIS (Netherlands)

Bokdam, Menno

2013-01-01

Large potential steps are observed at the interfaces between metals and novel 2D materials. They can lower the work function by more than 1 eV, even when the two parts are only weakly interacting. In this thesis the transfer and redistribution of electrons in metal|2D material heterostructures are

Chelating capture and magnetic removal of non-magnetic heavy metal substances from soil

OpenAIRE

Liren Fan; Jiqing Song; Wenbo Bai; Shengping Wang; Ming Zeng; Xiaoming Li; Yang Zhou; Haifeng Li; Haiwei Lu

2016-01-01

A soil remediation method based on magnetic beneficiation is reported. A new magnetic solid chelator powder, FS@IDA (core-shell Fe3O4@SiO2 nanoparticles coated with iminodiacetic acid chelators), was used as a reactive magnetic carrier to selectively capture non-magnetic heavy metals in soil by chelation and removal by magnetic separation. FS@IDA was prepared via inorganic-organic and organic synthesis reactions that generated chelating groups on the surface of magnetic, multi-core, core-shel...

First-principles study of new quaternary Heusler compounds without 3d transition metal elements: ZrRhHfZ (Z = Al, Ga, In)

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaotian [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Cheng, Zhenxiang, E-mail: cheng@uow.edu.au [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Guo, Ruikang [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Wang, Jianli [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Rozale, Habib [Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès (Algeria); Wang, Liying [Department of Physics, Tianjin University, Tianjin 300350 (China); Yu, Zheyin [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Liu, Guodong, E-mail: gdliu1978@126.com [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2017-06-01

Plane-wave pseudo-potential methods based on density functional theory are employed to investigate the electronic structures, and the magnetic and half-metallic properties of the newly designed quaternary Heusler compounds ZrRhHfZ (Z = Al, Ga, In) without 3d transition metal elements. The calculated results show that ZrRhHfZ (Z = Al, Ga, In) compounds are half-metallic, with 100% spin polarization around the Fermi level. The structural stability of these compounds has been tested from the aspects of their cohesion energy and formation. The spin-flip/half-metallic gaps of ZrRhHfZ (Z = Al, Ga, In) compounds are quite large, with values of 0.2548 eV, 0.3483 eV, and 0.2866 eV, respectively. These compounds show Slater-Pauling behavior, and the total spin magnetic moment per unit cell (M{sub t}) scales with the total number of valence electrons (Z{sub t}) following the rule: M{sub t} = Z{sub t} - 18. The magnetization of ZrRhHfZ (Z = Al, Ga, In) compounds mainly comes from the 4d electrons of the Zr atoms and the 5d electrons of the Hf atoms. Furthermore, the effects of uniform strain and tetragonal deformation on the half metallicity has been investigated in detail, which is important for practical application. Finally, we reveal that the half-metallicity can be maintained when the Coulomb interactions are considered. - Highlights: • New quaternary compounds without 3d transition metal elements have been designed. • The electronic structures and magnetism of the ZrRhHfZ compounds have been studied. • The effect of strain on the half-metallic behavior has been tested. • The effect of the Coulomb interactions on the half-metallicity has been investigated.

Perpendicular magnetic anisotropy and magnetization dynamics in oxidized CoFeAl films

Science.gov (United States)

Wu, Di; Zhang, Zhe; Li, Le; Zhang, Zongzhi; Zhao, H. B.; Wang, J.; Ma, B.; Jin, Q. Y.

2015-07-01

Half-metallic Co-based full-Heusler alloys with perpendicular magnetic anisotropy (PMA), such as Co2FeAl in contact with MgO, are receiving increased attention recently due to its full spin polarization for high density memory applications. However, the PMA induced by MgO interface can only be realized for very thin magnetic layers (usually below 1.3 nm), which would have strong adverse effects on the material properties of spin polarization, Gilbert damping parameter, and magnetic stability. In order to solve this issue, we fabricated oxidized Co50Fe25Al25 (CFAO) films with proper thicknesses without employing the MgO layer. The samples show controllable PMA by tuning the oxygen pressure (PO2) and CFAO thickness (tCFAO), large perpendicular anisotropy field of ~8.0 kOe can be achieved at PO2 = 12% for the sample of tCFAO = 2.1 nm or at PO2 = 7% for tCFAO = 2.8 nm. The loss of PMA at thick tCFAO or high PO2 results mainly from the formation of large amount of CoFe oxides, which are superparamagnetic at room temperature but become hard magnetic at low temperatures. The magnetic CFAO films, with strong PMA in a relatively wide thickness range and small intrinsic damping parameter below 0.028, would find great applications in developing advanced spintronic devices.

The essential spectrum of Schroedinger operators with asymptotically constant magnetic fields on the Poincare upper-half plane

International Nuclear Information System (INIS)

Inahama, Yuzuru; Shirai, Shin-ichi

2003-01-01

We study the essential spectrum of the magnetic Schroedinger operators on the Poincare upper-half plane and establish a hyperbolic analog of Iwatsuka's result [J. Math. Kyoto Univ. 23(3), 475-480 (1983)] on the stability of the essential spectrum under perturbations from constant magnetic fields

SPP propagation in nonlinear glass-metal interface

KAUST Repository

Sagor, Rakibul Hasan

2011-12-01

The non-linear propagation of Surface-Plasmon-Polaritons (SPP) in single interface of metal and chalcogenide glass (ChG) is considered. A time domain simulation algorithm is developed using the Finite Difference Time Domain (FDTD) method. The general polarization algorithm incorporated in the auxiliary differential equation (ADE) is used to model frequency-dependent dispersion relation and third-order nonlinearity of ChG. The main objective is to observe the nonlinear behavior of SPP propagation and study the dynamics of the whole structure. © 2011 IEEE.

Physical properties of the half-filled Hubbard model in infinite dimensions

International Nuclear Information System (INIS)

Georges, A.; Krauth, W.

1993-01-01

A detailed quantitative study of the physical properties of the infinite-dimensional Hubbard model at half filling is presented. The method makes use of an exact mapping onto a single-impurity model supplemented by a self-consistency condition. This coupled problem is solved numerically. Results for thermodynamic quantities (specific heat, entropy, . . .), one-particle spectral properties, and magnetic properties (response to a uniform magnetic field) are presented and discussed. The nature of the Mott-Hubbard metal-insulator transition found in this model is investigated. A numerical solution of the mean-field equations inside the antiferromagnetic phase is also reported

Ab initio study of domain structures in half-metallic CoTi{sub 1−x}Mn{sub x}Sb and thermoelectric CoTi{sub 1−x}Sc{sub x}Sb half-Heusler alloys

Energy Technology Data Exchange (ETDEWEB)

Miranda Mena, Joaquin, E-mail: joaquin.miranda@uni-bayreuth.de; Schoberth, Heiko G.; Gruhn, Thomas; Emmerich, Heike

2015-11-25

We present first-principles calculations of the electronic density of state, the structures in CoTi{sub 1−x}Sc{sub x}Sb and CoTi{sub 1−x}Mn{sub x}Sb. In addition for the latter we calculate magnetic moments. Systems with different stoichiometries are compared and low energy configurations are determined using a cluster expansion procedure. For all studied manganese concentrations, x > 0, CoTi{sub 1−x}Mn{sub x}Sb is half-metallic and magnetic, which make it interesting for spintronic applications. In contrast, with increasing scandium concentration, the band gap of CoTi{sub x}Sc{sub 1-x}Sb closes continuously, while the material changes from a semiconductor to a non-magnetic metal. For low Sc doping this material is well suited for thermoelectric applications. The electronic states close to the Fermi energy are strongly influenced by the distribution of Ti and Mn (or Ti and Sc). This has important consequences for the usage of materials in application fields like spintronics and thermoelectrics. In general, a phase separation of the alloys into a Ti rich and a Ti poor phase is energetically favored. Using mean field theory we create a phase diagram that shows the coexistence and the spinodal region. A spontaneous demixing can be used for the creation of nanodomains within the material. In the case of CoTi{sub 1−x}Sc{sub x}Sb, the resulting reduced lattice thermal conductivity is beneficial for thermoelectric applications, while in CoTi{sub 1−x}Mn{sub x}Sb the nanodomains are detrimental for polarization.

Physics and Applications of Metallic Magnetic Calorimeters

Science.gov (United States)

Kempf, S.; Fleischmann, A.; Gastaldo, L.; Enss, C.

2018-03-01

Metallic magnetic calorimeters (MMCs) are calorimetric low-temperature particle detectors that are currently strongly advancing the state of the art in energy-dispersive single particle detection. They are typically operated at temperatures below 100 mK and make use of a metallic, paramagnetic temperature sensor to transduce the temperature rise of the detector upon the absorption of an energetic particle into a change of magnetic flux which is sensed by a superconducting quantum interference device. This outstanding interplay between a high-sensitivity thermometer and a near quantum-limited amplifier results in a very fast signal rise time, an excellent energy resolution, a large dynamic range, a quantum efficiency close to 100% as well as an almost ideal linear detector response. For this reason, a growing number of groups located all over the world is developing MMC arrays of various sizes which are routinely used in a variety of applications. Within this paper, we briefly review the state of the art of metallic magnetic calorimeters. This includes a discussion of the detection principle, sensor materials and detector geometries, readout concepts, the structure of modern detectors as well as the state-of-the-art detector performance.

Magnetic behavior study of samarium nitride using density functional theory

Science.gov (United States)

Som, Narayan N.; Mankad, Venu H.; Dabhi, Shweta D.; Patel, Anjali; Jha, Prafulla K.

2018-02-01

In this work, the state-of-art density functional theory is employed to study the structural, electronic and magnetic properties of samarium nitride (SmN). We have performed calculation for both ferromagnetic and antiferromagnetic states in rock-salt phase. The calculated results of optimized lattice parameter and magnetic moment agree well with the available experimental and theoretical values. From energy band diagram and electronic density of states, we observe a half-metallic behaviour in FM phase of rock salt SmN in while metallicity in AFM I and AFM III phases. We present and discuss our current understanding of the possible half-metallicity together with the magnetic ordering in SmN. The calculated phonon dispersion curves shows dynamical stability of the considered structures. The phonon density of states and Eliashberg functional have also been analysed to understand the superconductivity in SmN.

Tunneling Evidence of Half-Metallic Ferromagnetism in La(0.7)Ca(0.3)MnO(3)

Science.gov (United States)

Wei, J. Y. T.; Yeh, N. C.; Vasquez, R. P.

1997-01-01

Direct experimental evidence of half-metallic density of states (DOS) is observed by scanning tunneling spectroscopy on ferromagnetic La(0.7)Ca(0.3)MnO(3) which exhibits colossal magnetoresistance (SMR).

Analysis of the stability of native oxide films at liquid lead/metal interfaces

International Nuclear Information System (INIS)

Lesueur, C.; Chatain, D.; Gas, P.; Bergman, C.; Baque, F.

2002-01-01

The interface between liquid lead and different metallic solids (pure metals: Al, Fe and Ni, and T91 steel) was investigated below 400 deg C under ultrahigh vacuum (UHV) by wetting experiments. The aim was to check the physical stability of native oxide films grown at the surface of the substrates, along a contact with liquid lead. Two types of metallic substrates were used: i) conventional bulk polycrystals, and ii) nanocrystalline films obtained by e-beam evaporation under UHV. The actual contact between liquid lead and the solid substrates was achieved by preparing lead drops in-situ. Wetting experiments were performed using sessile drop and/or liquid bridge methods. Fresh solid surfaces and former liquid/solid interfaces can be explored by squeezing and stretching a liquid lead bridge formed between two parallel and horizontal substrates. It is shown that the contact with liquid lead produces the detachment of the native oxide films grown on the metallic solids. It is concluded that if oxide coatings are needed to protect a metallic solid from attack by liquid lead, they should be self-renewable. (authors)

The metallic interface between the two band insulators LaGaO3 and SrTiO3

KAUST Repository

Nazir, Safdar; Schwingenschlö gl, Udo; Singh, Nirpendra

2011-01-01

The formation of metallic interface states between the two band insulators LaGaO3 and SrTiO3 is studied by the full-potential linearized augmented plane-wave method based on density functional theory.Structural optimization of the atomic positions points to only small changes of the chemical bonding at the interface. The n-type (LaO/TiO2) and p-type (GaO2/SrO) interfaces turn out to be metallic. Reduction of the O content increases the conductivity of the n-type interface, while the p-type interface can be turned gradually from a hole doped into an electron doped state.

The metallic interface between the two band insulators LaGaO3 and SrTiO3

KAUST Repository

Nazir, Safdar

2011-06-28

The formation of metallic interface states between the two band insulators LaGaO3 and SrTiO3 is studied by the full-potential linearized augmented plane-wave method based on density functional theory.Structural optimization of the atomic positions points to only small changes of the chemical bonding at the interface. The n-type (LaO/TiO2) and p-type (GaO2/SrO) interfaces turn out to be metallic. Reduction of the O content increases the conductivity of the n-type interface, while the p-type interface can be turned gradually from a hole doped into an electron doped state.

Magnetic domains and frustration in metallic CePdAl

Energy Technology Data Exchange (ETDEWEB)

Lucas, Stefan; Huesges, Zita; Huang, Chien-Lung; Stockert, Oliver [Max Planck Institute CPfS, Dresden (Germany); Fritsch, Veronika; Sakai, Akito [EP 6, Electronic Correlations and Magnetism, University of Augsburg (Germany); Grube, Kai; Taubenheim, Christian; Loehneysen, Hilbert von [Karlsruhe Institute of Technology (Germany)

2016-07-01

Magnetic frustration is an exciting topic in condensed matter physics, since it can lead to new ground states of materials, e.g. a spin liquid or spin glass state. Effects of magnetic frustration have been investigated intensively for insulating materials. However, the existence of magnetic frustration in metallic systems is still under debate. CePdAl is a metallic Kondo system, where geometric magnetic frustration arises from the formation of Ce ions on a distorted Kagome lattice. Neutron scattering experiments revealed, that only two thirds of the magnetic Ce moments order antiferromagnetically below T{sub N}=2.7 K, whereas the other third remains mainly disordered. Thermodynamic as well as neutron scattering measurements are presented to verify the existence of partial magnetic frustration in CePdAl. Recently neutron diffraction experiments under magnetic fields applied along two orthogonal directions in the magnetically hard basal plane were performed. They show opposite effects on the magnetic intensity of a selected magnetic domain depending on the field direction with respect to the propagation vector. If this is only an effect of different domain population or also due to a change in magnetic frustration shall be discussed.

Magnitude of localized magnetic moments in metals

International Nuclear Information System (INIS)

Kiwi, M.; Pestana, E.; Ramirez, R.

1979-01-01

The magnitude of the localized magnetic moment of a transition or rare earth element impurity in a metal is evaluated within the framework of the Anderson model. Rotational invariance is preserved throughout. Graphs of the magnitude of the magnetization as a function of the relevant parameters of the model are provided and discussed. (author)

Principle features of metal magnetic memory method and inspection tools as compared to known magnetic NDT methods

International Nuclear Information System (INIS)

Dubov, A.

2006-01-01

Principle features of method of metal magnetic memory (MMM) as compared to known magnetic NDT methods are considered. Among the basic features of the MMM method, that it is based on use of the own magnetic leakage field (SMLF), arising in ferromagnetic and paramagnetic products on accumulations of high-density dislocations. Magnetodislocation hysteresis underlying effect of metal magnetic memory, takes place as at manufacture of products during formation of internal stresses and at their operation under action of working loads. It is impossible to obtain an information source like a self-magnetic field at any conditions with artificial magnetization in working constructions. Such information is formed and can be obtained only in a small external field, as the Earth's magnetic field is, in loaded constructions when deformation energy is a cut above the energy of the external magnetic field. Features and uniqueness of magnetometric instruments are considered. The instruments have no world analogues. Opportunities of the MMM method for the solution of actual NDT problems are: 100% quality control of machine-building products and heterogeneity of metal structure in a line production; express quality control of welded joints in the united complex system of the factors 'structural-mechanical heterogeneity - defects of a weld - structural and technological stress concentrator'; and, early diagnostics of fatigue damages of metal at an estimation and forecasting of equipment lifetime. (author)

Effects of oxide replacement with fluoride at the CoFeB interface on interface magnetic anisotropy and its voltage control

Science.gov (United States)

Pankieiev, Mykhailo; Kita, Koji

2018-05-01

In this paper we report results of improving Co60Fe20B20 interface perpendicular magnetic anisotropy (PMA) by replacing neighbor oxide layer with fluoride one. We expected that fluorine as element with higher than oxide electronegativity could more effectively attract electrons from out-of-plane d orbitals of ferromagnetic, increasing role of in-plane orbitals. By this we wanted to increase PMA and its response to applied voltage bias. Polar magneto-optic Kerr effect measurement show decreasing of out-of-plane magnetic field needed to change magnetization to perpendicular in stacks with oxygen replaced by fluorine as well as increasing of coefficient of response to applied voltage α from < 10 fJ/Vm for CoFeB/Al2O3 interface to 20 fJ/Vm for CoFeB/AlF3/Al2O3 and 22 fJ/Vm for CoFeB/MgF2 stacks. Direct chemical interaction of Co with F was confirmed by x-ray photoelectron spectroscopy (XPS) measurement of Co2p core level region. Moreover angular-resolved XPS showed that F tends to stay at CoFeB interface rather than diffuse out of it.

Modified magnetic anisotropy at LaCoO3/La0.7Sr0.3MnO3 interfaces

Directory of Open Access Journals (Sweden)

M. Cabero

2017-09-01

Full Text Available Controlling magnetic anisotropy is an important objective towards engineering novel magnetic device concepts in oxide electronics. In thin film manganites, magnetic anisotropy is weak and it is primarily determined by the substrate, through induced structural distortions resulting from epitaxial mismatch strain. On the other hand, in cobaltites, with a stronger spin orbit interaction, magnetic anisotropy is typically much stronger. In this paper, we show that interfacing La0.7Sr0.3MnO3 (LSMO with an ultrathin LaCoO3 (LCO layer drastically modifies the magnetic anisotropy of the manganite, making it independent of the substrate and closer to the magnetic isotropy characterizing its rhombohedral structure. Ferromagnetic resonance measurements evidence a tendency of manganite magnetic moments to point out-of-plane suggesting non collinear magnetic interactions at the interface. These results may be of interest for the design of oxide interfaces with tailored magnetic structures for new oxide devices.

Preparation and investigation of burried metal/molecule contact interfaces with surface sensitive methods; Praeparation und Untersuchung verborgener Metall/Molekuel-Kontaktgrenzflaechen mit oberflaechensensitiven Methoden

Energy Technology Data Exchange (ETDEWEB)

Vrdoljak, Pavo

2011-05-13

The present thesis establishes an optimised concept of a delamination technique suitable for ultra high vacuum (UHV) with which model systems of buried interfaces were made accessible for surface sensitive methods which were applied to investigate their electronic and topographical properties. A primary focus of this work is on the question how buried interfaces could be accessed successfully for surface sensitive methods using buried metal/NTCDA and metal/PTCDA interfaces as model systems. Contacts of approximately 10 x 15 mm{sup 2} in size were accessed. The second focus of the thesis is on the investigation of the electronical and topographical properties of the buried interfaces, for which some similarities between delaminated metal (Au,Ag)/ PTCDA- and Ag/NTCDA interfaces were found: After the delamination of top-contacts there were inhomogeneous layers of molecules on the metal contacts. Whereas PTCDA covered metal contacts had thicker molecular layers (4-5 ML PTCDA on Ag), NTCDA covered contacts showed only one monolayer coverage over large areas of at least 2 mm in diameter. Regions with multilayer coverage showed smooth surfaces whereas metal surfaces showed a fissured, meander-like and rough surface. Both contact systems also had in common that the adhesive made PES investigations of valence states very difficult. Furthermore, it was possible to thin out the molecular layers thermally but afterwards no valence states could be measured. Investigating in-situ delaminated buried interfaces, the focus was on metal (Au,Ag)/PTCDA interfaces first. The molecular layers could be successfully desorbed thermally at 260 C to 1-3 monolayers so that valence states were investigated. The spectra of the in-situ delaminated and thermally desorbed Ag/PTCDA contact were noticeably broadened so that the positions of HOMO and FLUMO could only be estimated at 1.9 eV and 0.7 eV, respectively. Additionally, interfaces of Ag/NTCDA contacts were investigated. With UPS it was found

Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

KAUST Repository

Yang, Hua

2012-01-01

Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

Metal-Organic Framework of Lanthanoid Dinuclear Clusters Undergoes Slow Magnetic Relaxation

Directory of Open Access Journals (Sweden)

Hikaru Iwami

2017-01-01

Full Text Available Lanthanoid metal-organic frameworks (Ln-MOFs can adopt a variety of new structures due to the large coordination numbers of Ln metal ions, and Ln-MOFs are expected to show new luminescence and magnetic properties due to the localized f electrons. In particular, some Ln metal ions, such as Dy(III and Tb(III ions, work as isolated quantum magnets when they have magnetic anisotropy. In this work, using 4,4′,4″-s-triazine-2,4,6-triyl-tribenzoic acid (H3TATB as a ligand, two new Ln-MOFs, [Dy(TATB(DMF2] (1 and [Tb(TATB(DMF2] (2, were obtained. The Ln-MOFs contain Ln dinuclear clusters as secondary building units, and 1 underwent slow magnetic relaxation similar to single-molecule magnets.