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Sample records for half-metallic heusler alloys

  1. Anisotropy in layered half-metallic Heusler alloy superlattices

    SciTech Connect

    Azadani, Javad G.; Munira, Kamaram; Sivakumar, Chockalingam; Butler, William H.; Romero, Jonathon; Ma, Jianhua; Ghosh, Avik W.

    2016-01-28

    We show that when two Heusler alloys are layered in the [001], [110], or [111] directions for various thicknesses to form a superlattice, the Slater-Pauling rule may still be satisfied and the resulting superlattice is often half-metallic with gaps comparable to or larger than those of its constituents. In addition, uniaxial magnetocrystalline anisotropy is induced because of the differences in the electronic structure of the two Heuslers in the superlattice. Various full-full, full-half, and half-half Heusler superlattices are studied, and potential half-metallic superlattices with perpendicular magnetocrystalline anisotropy are identified.

  2. Anisotropy in layered half-metallic Heusler alloy superlattices

    NASA Astrophysics Data System (ADS)

    Azadani, Javad G.; Munira, Kamaram; Romero, Jonathon; Ma, Jianhua; Sivakumar, Chockalingam; Ghosh, Avik W.; Butler, William H.

    2016-01-01

    We show that when two Heusler alloys are layered in the [001], [110], or [111] directions for various thicknesses to form a superlattice, the Slater-Pauling rule may still be satisfied and the resulting superlattice is often half-metallic with gaps comparable to or larger than those of its constituents. In addition, uniaxial magnetocrystalline anisotropy is induced because of the differences in the electronic structure of the two Heuslers in the superlattice. Various full-full, full-half, and half-half Heusler superlattices are studied, and potential half-metallic superlattices with perpendicular magnetocrystalline anisotropy are identified.

  3. Exploring Half Metals in Li-based Half Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Busemeyer, B.; Shaughnessy, M.; Fong, C. Y.

    2011-11-01

    We examine the electronic and magnetic properties of three Li-related half Heusler alloys, namely LiMnN, LiMnP, and LiMnSi in a structure close to the well-known zinc-blende structure in the attempt to search for new half metallic materials. If they do demonstrate half metallic properties, this will open new grounds for finding half metallic spintronic materials. Our results will furnish guidelines for future exploration of alkali-related half metals. Using the primitive cell LiMnSi is a half metal, while the pnictides are not. However when the conventional cell is used, we find that Li3Mn4P4 and Li3Mn4N4 are half metals. The physical reason for these two pnictides to be half metallic and for their magnetic moment per unit cell will be presented.

  4. Half-metallic interface between a Heusler alloy and Si.

    PubMed

    Abe, Kazutaka; Miura, Yoshio; Shiozawa, Yasunori; Shirai, Masafumi

    2009-02-11

    The interface between the half-Heusler alloy CoFeSi and Si is investigated by using first-principles density-functional calculations. Although CoFeSi has not been fabricated yet, its formation energy turns out to be negative. Within the generalized gradient approximation, CoFeSi shows nearly half-metallic properties, and its lattice constant is about 5.38 Å; this value is relatively close to the lattice constant of Si. We here chiefly investigate the CoFeSi/Si (110) interface, and find that the half-metallic properties are almost preserved at a specific (110) interface. Furthermore, the interfacial structure which leads to the high spin polarization has the lowest energy of the (110) interfacial patterns examined in this work. The half-metallicity at the interfaces is similarly observed in the densities of states projected onto delocalized sp states, and this suggests the relevance of the high spin polarization to transport properties.

  5. Antiferromagnetic half-metals, gapless half-metals, and spin gapless semiconductors: The D0{sub 3}-type Heusler alloys

    SciTech Connect

    Gao, G. Y. Yao, Kai-Lun

    2013-12-02

    High-spin-polarization materials are desired for the realization of high-performance spintronic devices. We combine recent experimental and theoretical findings to theoretically design several high-spin-polarization materials in binary D0{sub 3}-type Heusler alloys: gapless (zero-gap) half-metallic ferrimagnets of V{sub 3}Si and V{sub 3}Ge, half-metallic antiferromagnets of Mn{sub 3}Al and Mn{sub 3}Ga, half-metallic ferrimagnets of Mn{sub 3}Si and Mn{sub 3}Ge, and a spin gapless semiconductor of Cr{sub 3}Al. The high spin polarization, zero net magnetic moment, zero energy gap, and slight disorder compared to the ternary and quaternary Heusler alloys make these binary materials promising candidates for spintronic applications. All results are obtained by the electronic structure calculations from first-principles.

  6. Achieving perpendicular anisotropy in half-metallic Heusler alloys for spin device applications

    SciTech Connect

    Munira, Kamaram; Romero, Jonathon; Butler, William H.

    2014-05-07

    Various full Heusler alloys are interfaced with MgO and the magnetic properties of the Heusler-MgO junctions are studied. Next to MgO, the cubic Heusler system distorts to a tetragonal one, thereby inducing an anisotropy. The half-metallicity and nature of anisotropy (in-plane or perpendicular) in the Heusler-MgO system is governed mostly by the interface Heusler layers. There is a trend that Mn-O bonding near the MgO-Heusler junction results in perpendicular anisotropy. The ability to remain half-metallic and have perpendicular anisotropy makes some of these alloys potential candidates as free-layers in Spin Transfer Torque Random Access Memory (STT-RAM) devices, particularly, Cr{sub 2}MnAs-MgO system with MnAs interface layers and Co{sub 2}MnSi-MgO system with Mn{sub 2} interface layers.

  7. Tunnel magnetoresistance effect and magnetic damping in half-metallic Heusler alloys.

    PubMed

    Oogane, M; Mizukami, S

    2011-08-13

    Some full-Heusler alloys, such as Co(2)MnSi and Co(2)MnGe, are expected to be half-metallic ferromagnetic material, which has complete spin polarization. They are the most promising materials for realizing half-metallicity at room temperature owing to their high Curie temperature. We demonstrate a huge tunnel magnetoresistance effect in a magnetic tunnel junction using a Co(2)MnSi Heusler alloy electrode. This result proves high spin polarization of the Heusler alloy. We also demonstrate a small magnetic damping constant in Co(2)FeAl epitaxial film. The very high spin polarization and small magnetic constant of Heusler alloys will be a great advantage for future spintronic device applications.

  8. Spin-polarization and electronic properties of half-metallic Heusler alloys calculated from first principles.

    PubMed

    Galanakis, I; Mavropoulos, Ph

    2007-08-08

    Half-metallic Heusler alloys are amongst the most promising materials for future magneto-electronic applications. We review some recent results on the electronic properties of these compounds. The origin of the gap in these half-metallic alloys and its connection to the magnetic properties are well understood. Changing the lattice parameter slightly shifts the Fermi level. Spin-orbit coupling induces states within the gap but the alloys keep a very high degree of spin polarization at the Fermi level. Small degrees of doping and disorder as well as defects with low formation energy have little effect on the properties of the gap, while temperature effects can lead to a quick loss of half-metallicity. Finally, we discuss two special issues: the case of quaternary Heusler alloys and the half-metallic ferrimagnets.

  9. Effect of doping and disorder on the half metallicity of full Heusler alloys

    NASA Astrophysics Data System (ADS)

    Galanakis, I.; Özdoǧan, K.; Aktaş, B.; Şaşıoǧlu, E.

    2006-07-01

    Heusler alloys containing Co and Mn are amongst the most heavily studied half metallic ferromagnets for future applications in spintronics. Using state-of-the-art electronic structure calculations, we investigate the effect of doping and disorder on their electronic and magnetic properties. Small degrees of doping by substituting Fe or Cr for Mn scarcely affect the half metallicity. A similar effect is also achieved by mixing the sublattices occupied by the Mn and sp atoms. Thus the half metallicity is a robust property of these alloys.

  10. First principle prediction of half-metallic ferromagnetism above room temperature in half-heusler alloys

    SciTech Connect

    Van An Dinh; Sato, Kazunori; Katayama-Yoshida, Hiroshi

    2010-01-04

    A first principle study of half-metallicity and ferromagnetism in half-heusler alloys NiMnZ (Z = Si, P, Ge, As, and Sb) is given. The half-metallicity and ferromagnetism are predicted via the calculation of electronic structure, and Curie temperature. The stability of the orthorhombic and tetragonal structures and C1{sub b} at various values of lattice parameters is also studied by means of the pseudo-potential method. All alloys exhibit the half-metallicity and ferromagnetism above room temperature.

  11. Defects-driven appearance of half-metallic ferrimagnetism in Co Mn-based Heusler alloys

    NASA Astrophysics Data System (ADS)

    Özdog˜an, K.; Galanakis, I.; Şaşıog˜lu, E.; Aktaş, B.

    2007-06-01

    Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co 2MnZ where Z is a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they present. Using state-of-the-art electronic structure calculations we show that when Mn atoms migrate to sites occupied in the perfect alloys by Co, these Mn atoms have spin moments antiparallel to the other transition metal atoms. The ferrimagnetic compounds, which result from this procedure, keep the half-metallic character of the parent compounds and the large exchange-splitting of the Mn impurities atoms only marginally affects the width of the gap in the minority-spin band. The case of [Co 1- xMn x] 2MnSi is of particular interest since Mn 3Si is known to crystallize in the Heusler L21 lattice structure of Co 2MnZ compounds. Robust half-metallic ferrimagnets are highly desirable for realistic applications since they lead to smaller energy losses due to the lower external magnetic fields created with respect to their ferromagnetic counterparts.

  12. Electron correlations and the minority-spin band gap in half-metallic Heusler alloys.

    PubMed

    Chioncel, L; Arrigoni, E; Katsnelson, M I; Lichtenstein, A I

    2006-04-07

    Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing nonquasiparticle states just above the Fermi level. In contrast with the spin-orbit coupling, a large asymmetric nonquasiparticle spectral weight is present in the minority-spin channel, leading to a peculiar finite-temperature spin depolarization effects. Using recently developed first-principle dynamical mean-field theory, we investigate these effects for the half-metallic ferrimagnetic Heusler compound FeMnSb. We discuss depolarization effects in terms of strength of local Coulomb interaction U and temperature in FeMnSb. We propose Ni(1-x)Fe(x)MnSb alloys as a perspective materials to be used in spin-valve structures and for experimental search of nonquasiparticle states in half-metallic materials.

  13. Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

    SciTech Connect

    Huang, H. M. Luo, S. J.; Yao, K. L.

    2014-01-28

    Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range of c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.

  14. Disorder dependent half-metallicity in Mn{sub 2}CoSi inverse Heusler alloy

    SciTech Connect

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

    2013-12-15

    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{sub 2}CoSi inverse Heusler alloy. The five types of disorder in Mn{sub 2}CoSi have been proposed and investigated in detail. The A2{sub a}-type and B2-type disorders destroy the half-metallicity whereas it sustains for all disorders concentrations in DO{sub 3a}- and A2{sub b}-type disorder and for smallest disorder concentration studied in DO{sub 3b}-type disorder. Lower formation energy/atom for A2{sub b}-type disorder than other four disorders in Mn{sub 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{sub 2}CoSi inverse Heusler alloy in device applications. - Graphical abstract: Minority-spin gap (E{sub g↓}) and HM gap (E{sub sf}) as a function of concentrations of various possible disorder in Mn{sub 2}CoSi inverse Heusler alloy. The squares with solid line (black color)/dotted line (blue color)/dashed line (red color) reperesents E{sub g↓} for DO{sub 3a}-/DO{sub 3b}-/A2{sub b}-type disorder in Mn{sub 2}CoSi and the spheres with solid line (black color)/dottedline (blue color)/dashed line (red color) represents E{sub sf} for DO{sub 3a}-/DO{sub 3b}-/A2{sub b}-type disorder in Mn{sub 2}CoSi. - Highlights: • The DO{sub 3}- and A2-type disorders do not affect the half-metallicity in Mn{sub 2}CoSi. • The B2-type disorder solely destroys half-metallicity in Mn{sub 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.

  15. Half-metallicity in Heusler-type Fe2Cr1-x Co x Si alloys

    NASA Astrophysics Data System (ADS)

    Ramudu, M.; Inamdar, Swaleha; Arout Chelvane, J.; Manivel Raja, M.; Kamat, S. V.

    2016-02-01

    The effects of the substitution of Cr with Co on microstructure, phase composition, structure, magnetic, and electrical properties in \\text{F}{{\\text{e}}2}\\text{C}{{\\text{r}}1-x}\\text{C}{{\\text{o}}x}\\text{Si} (0  ⩽  x  ⩽  1) alloys was investigated to identify the compositions with the potential to exhibit half-metallicity. The microstructural and structural studies revealed that only \\text{F}{{\\text{e}}2}\\text{C}{{\\text{r}}1-x}\\text{C}{{\\text{o}}x}\\text{Si} alloys with x  ⩾  0.5 exhibited the desired single phase L21 full Heusler alloy structure. Both the saturation magnetization (M s) and Curie temperature (T C) were found to increase with the increase in Co concentration. The experimentally measured M s values are in good agreement with the Slater-Pauling rule. The electrical resistivity measurements in the temperature range 10-300 K gives indirect evidence of half-metallic behaviour in these alloys at low temperatures. The temperature range in which the half-metallic behaviour was observed also increased with an increase in Co concentration.

  16. Half-metallic properties of the new Ti2YPb(Y = Co, Fe) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Hussain, Moaid K.; Gao, G. Y.; Yao, Kai-Lun

    2015-09-01

    The half-metallic properties of Ti2YPb(Y = Co, Fe) Heusler alloys with a CuHg2Ti-type structure were examined within the frame of the density functional theory and the Perdew-Burke-Ernzerh of generalized gradient approximation (GGA). Analysis of the electronic band structures and density of states for Ti2YPb(Y = Co, Fe) revealed that the spin-up bands are metallic, whereas the spin-down bands exhibit gaps of 0.73 and 0.70 eV, respectively. The magnetic moments calculated for the Ti2YPb(Y = Co, Fe) alloys were found to be equal to 3 μB/f.u. and 2 μB/f.u., values which both follows the Slater-Pauling rule of Mt = Zt - 18. The compounds’ negative enthalpy values should encourage their experimental realization in the future. The bandgap was elucidated to be mainly determined by the bonding and antibonding states created from the hybridizations of the d states between the Ti(1)-Ti(2) coupling and the Y = Co, Fe atom. The half-metallic properties of the Ti2YPb(Y = Co, Fe) compounds were found to be insensitive to lattice distortion, with full spin polarization achievable within a large range of lattice parameter values, making the alloys suitable for use in practical applications.

  17. A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

    NASA Astrophysics Data System (ADS)

    Zhang, R. L.; Damewood, L.; Fong, C. Y.; Yang, L. H.; Peng, R. W.; Felser, C.

    2016-11-01

    For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constant of 5.803Å, and has the maximum atomic-like magnetic moment of 5μB. The challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.

  18. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    NASA Astrophysics Data System (ADS)

    Enamullah, Johnson, D. D.; Suresh, K. G.; Alam, Aftab

    2016-11-01

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L 21 ) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. This information should help in controlling these potential spintronic materials.

  19. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    DOE PAGES

    Enamullah, .; Johnson, D. D.; Suresh, K. G.; ...

    2016-11-07

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisitemore » disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

  20. Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

    SciTech Connect

    Enamullah, .; Johnson, D. D.; Suresh, K. G.; Alam, Aftab

    2016-11-07

    Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.

  1. Search for effective spin injection heterostructures based on half-metal Heusler alloys/gallium arsenide semiconductors: A theoretical investigation

    NASA Astrophysics Data System (ADS)

    Sivakumar, Chockalingam

    Efficient electrical spin injection from half-metal (HM) electrodes into semiconducting (SC) channel material is a desirable aspect in spintronics, but a challenging one. Half-metals based on the Heusler alloy family are promising candidates as spin sources due to their compatibility with compound SCs, and very high Curie temperatures. Numerous efforts were made in the past two decades to grow atomically abrupt interfaces between HM_Heusler and SC heterostructures. However, diffusion of magnetic impurities into the semiconductor, defects and disorder near the interface, and formation of reacted phases were great challenges. A number of theoretical efforts were undertaken to understand the role of such material defects in destroying the half-metallicity and also to propose promising half-metal/SC heterostructures based on first principles. This dissertation summarizes the investigations undertaken to decode the complexity of, and to understand the various physical properties of, a number of real-world Heusler/SC heterostructure samples, based on the ab initio density functional theory (DFT) approach. In addition, it summarizes various results from the first principles-based search for promising half-metal/SC heterostructures. First, I present results from DFT-based predictive models of actual Co 2MnSi (CMS)/GaAs heterostructures grown in (001) texture. I investigate the physical, chemical, electronic, and magnetic properties to understand the complexity of these structures and to pinpoint the origin of interfacial effects, when present. Based on the investigations of such models, I discuss the utility of those actual samples in spintronic applications. Next, I summarise the results from an ab initio DFT-based survey of 6 half-Heusler half-metal/GaAs heterostructure models in (110) texture, since compound semiconductors such as GaAs have very long spin lifetime in (110) layering. I show 3 half-Heusler alloys (CoVAs, NiMnAs, and RhFeGe), that when interfaced with Ga

  2. Polarization reduction in half-metallic Heusler alloys: the effect of point defects and interfaces with semiconductors.

    PubMed

    Picozzi, Silvia; Freeman, Arthur J

    2007-08-08

    Half-metallic full-Heusler alloys represent a promising class of materials for spintronic applications. However, (i) intrinsic point defects in Heusler compounds can be detrimental with respect to their predicted 100% spin polarization at the Fermi level and (ii) when joined to mainstream semiconductors the presence of interface states-which destroys half-metallicity-can degrade their performance. Here, we present an overview of recent first-principles calculations performed to explore both these issues. In particular, we focus on ab initio FLAPW calculations performed for Co(2)MnGe and Co(2)MnSi in the presence of intrinsic defects (such as stoichiometric atomic swaps as well as non-stoichiometric antisites) and when interfaced with GaAs and Ge. Our findings show that Mn antisites, due to their low formation energies, can easily occur, in excellent consistency with experimental observations, and that they do not destroy half-metallicity. On the other hand, Co antisites, which also show a modest formation energy, give rise to defect states at the Fermi level. As for the [001]-ordered interfaces, we show that the strong hybridization in proximity to the junction gives rise to rather broad interface states that locally destroy half-metallicity. However, the bulk gaps (both in the minority spin channel for the Heusler alloy and for both spin channels in the semiconducting side) are fully recovered within a few layers away from the junction.

  3. Large half-metallic gap in ferromagnetic semi-Heusler alloys CoCrP and CoCrAs

    SciTech Connect

    Yao Zhongyu; Zhang, Y. S.; Yao, K. L.

    2012-08-06

    We investigate the electronic structure and magnetism of semi-Heusler alloys CoCrP and CoCrAs using the full-potential linearized augmented plane wave method. The calculations reveal that CoCrP and CoCrAs are half-metallic (HM) ferromagnets with the same magnetic moment of 2.00 {mu}{sub B} per formula unit. Both alloys have large half-metallic gaps (up to 0.50 eV) and wide band gaps (above 1 eV). The half-metallicity of CoCrP and CoCrAs can be retained even when their lattice constants are changed by -4.8% to 6.6% and -7.7% to 4.5%, respectively. The two alloys show great promise in the applications of spin valve and magnetic tunnel junction.

  4. First-principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys

    NASA Astrophysics Data System (ADS)

    Chico, Jonathan; Keshavarz, Samara; Kvashnin, Yaroslav; Pereiro, Manuel; Di Marco, Igor; Etz, Corina; Eriksson, Olle; Bergman, Anders; Bergqvist, Lars

    2016-06-01

    Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e., the fact that some Heusler alloys are half-metallic. In the following, a systematic study of the magnetic properties of three different Heusler families Co2Mn Z ,Co2FeZ , and Mn2V Z with Z=(Al,Si,Ga,Ge) is performed. A key aspect is the determination of the Gilbert damping from first-principles calculations, with special focus on the role played by different approximations, the effect that substitutional disorder and temperature effects. Heisenberg exchange interactions and critical temperature for the alloys are also calculated as well as magnon dispersion relations for representative systems, the ferromagnetic Co2Fe Si and the ferrimagnetic Mn2V Al . Correlation effects beyond standard density-functional theory are treated using both the local spin density approximation including the Hubbard U and the local spin density approximation plus dynamical mean field theory approximation, which allows one to determine if dynamical self-energy corrections can remedy some of the inconsistencies which were previously reported for these alloys.

  5. The realization of ferro-ferrimagnetic transition and half-metallicity in half-Heusler CoMnGa alloy

    NASA Astrophysics Data System (ADS)

    Wang, L. Y.; Dai, X. F.; Wang, X. T.; Liu, X. F.; Li, P. P.; Cui, Y. T.; Liu, E. K.; Wang, W. H.; Wu, G. H.; Liu, G. D.

    2014-11-01

    We theoretically predicted that half-Heusler CoMnGa alloy to be half-metallic ferrimagnet at the equilibrium lattice parameter. With the lattice expansion, a local energy minimum occurs at a larger lattice parameter where CoMnGa alloy is in a metastable ferromagnetic state. However, a ferro-ferrimagnetic transition (Fo-Fi-T) is not observed in experiment. We found the Co-Mn antisites can induce the Fo-Fi-T by adjusting the driving force of magnetic transition and the energy barrier. The antisites are sensitive to the preparation methods and annealing temperatures. The highly ordered CoMnGa is achieved by annealing at 1073 K. The Fo-Fi-T occurs in a sample annealed at 1083 K.

  6. Half-metallicity and magnetism of Ti2Ni1-x CoxAl1-y Siy inverse Heusler alloys

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

    Half-metallicity and magnetism of Ti2Ni1-x CoxAl1-y Siy, which are obtained by Co/Si substitutions for Ni/Al of inverse Heusler alloy Ti2NiAl, are investigated by first-principle calculations based on density functional theory (DFT). The optimized lattice constants of the doped systems all conform to the Vegard law as the increase of the impurity concentration, and the magnetic moments obey the Slater-Pauling rule when the half-metallicity is retained. The defect formation energies of the codoped systems are lower than those of the monodoped systems due to the charge compensation effects, thus the Co+Si codoping is more favorable in energy than the Co/Si monodoping. Furthermore, for the Co and Si monodoped systems, the Co monodoping retains the minority-spin bandgap unchanged although the Fermi level moves towards high energy region, and the Si monodoping leads to the minority-spin bandgap narrowing and even the loss of half-metallicity at the high concentration, while for the Co+Si codoped systems, the majority of the codoped compounds obviously show more stable half-metallicity and the minority-spin gap get widened. In particular, the minority-spin band gap of the codoped compounds Ti2Ni0.5Co0.5Al0.5Si0.5 , Ti2Ni0.25Co0.75Al0.5Si0.5 , and Ti2NiCo Al0.25Si0.75 are widened distinctly and their Fermi level are adjusted to the middle of the minority-spin gap, indicating that they possess robust half-metallicity and thus they are promising candidates for spintronics applications.

  7. First principle study of a new half-metallic ferrimagnetic full-Heusler alloy Ti2VPb

    NASA Astrophysics Data System (ADS)

    Hamri, Bouabdallah; Hamri, Abdelkrim; Hamri, Aida; Hallouche, Abbes; Abbar, Boucif

    2016-04-01

    In this paper, we performed an ab initio calculation of the different properties of the full-Heusler alloy Ti2VPb which is reported for the first time using the WIEN2k implementation of the full potential linearized augmented plane wave (FPLAPW) scheme. In order to study this compound for magneto-electronic applications we used the generalized gradient approximation (GGA) approximation for its mechanical properties but the MBJ-GGA to better investigate the electronic properties. Our results show that the Ti2VPb compound exhibits half-metallicity at its equilibrium lattice 6.548 Å but a metallic character would occur with an expansion of its lattice parameters to 6.85 Å.

  8. Coherent tunnelling conductance in magnetic tunnel junctions of half-metallic full Heusler alloys with MgO barriers.

    PubMed

    Miura, Yoshio; Uchida, Hirohisa; Oba, Yoshihiro; Nagao, Kazutaka; Shirai, Masafumi

    2007-09-12

    We have carried out electronic structure and transport calculations for magnetic tunnel junctions (MTJ) composed of MgO and a half-metallic full Heusler alloy Co(2)MnSi on the basis of the density functional theory and the Landauer formula. We find that the density of states of Co atoms at the Co(2)MnSi/MgO(001) interface shifts toward the higher energy side due to the reduced symmetry, leading to a reduction of the spin polarization at the interface. Furthermore, we show that the majority-spin transmittance as a function of the in-plane wavevector [Formula: see text] has a broad peak centred at [Formula: see text] due to the tunnelling from the Δ(1) channel of Co(2)MnSi, while the transmittance from the Δ(5) channel is three orders of magnitude smaller than that of the Δ(1) channel. These results indicate that coherent tunnelling through the Δ(1) band is dominant also in an MTJ with Co(2)MnSi and an MgO barrier, like in Fe/MgO/Fe(001) MTJ and related systems.

  9. The half-metallicity of the Co2FeSi full Heusler alloy in bulk, clean surface and interfaces with Si ; first-principles investigation

    NASA Astrophysics Data System (ADS)

    Kim, Miyoung; Lim, Hanjo; Lee, Jaeil

    2010-03-01

    We report the ab-initio calculational results on the half-metallicity of Co2FeSi full Heusler alloys in bulk, (001) surfaces and interface with Si. Employing the +U corrections within the FLAPW[1] method, we investigate the effect of correlation interaction on half-metallicity and magnetic properties. For bulk, the +U approach reproduces experimental values of the minority spin band gap and total spin magnetic moment. The (001) surfaces and interfaces with Si are calculated to be metallic by both LDA and GGA due to the surface and interface states developed at EF. Upon +U correction, the Co-terminated clean surface recovers half-metallicity with a reduced band gap (0.40 eV) from the bulk value while the rest of the systems are still metallic, which can be explained by the correlation and hybridization effects. [1] E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, PRB 24, 864 (1981).

  10. Half-metallicity at the Heusler alloy Co(2)Cr(0.5)Fe(0.5)Al(001) surface and its interface with GaAs(001).

    PubMed

    Zarei, Sareh; Javad Hashemifar, S; Akbarzadeh, Hadi; Hafari, Zohre

    2009-02-04

    Electronic and magnetic properties of the Heusler alloy Co(2)Cr(0.5)Fe(0.5)Al(001) surfaces and its interfaces with GaAs(001) are studied within the framework of density functional theory by using the plane-wave pseudopotential approach. The phase diagram obtained by ab initio atomistic thermodynamics shows that the CrAl surface is the most stable (001) termination of this Heusler alloy. We discuss that, at the ideal surfaces and interfaces with GaAs, half-metallicity of the alloy is lost, although the CrAl surface keeps high spin polarization. The energy band profile of the stable interface is investigated and a negative p Schottky barrier of -0.78 eV is obtained for this system.

  11. Properties of the quaternary half-metal-type Heusler alloy Co{sub 2}Mn{sub 1-x}Fe{sub x}Si

    SciTech Connect

    Balke, Benjamin; Fecher, Gerhard H.; Kandpal, Hem C.; Felser, Claudia; Kobayashi, Keisuke; Ikenaga, Eiji; Kim, Jung-Jin; Ueda, Shigenori

    2006-09-01

    This paper reports on the bulk properties of the quaternary Heusler alloy Co{sub 2}Mn{sub 1-x}Fe{sub x}Si with the Fe concentration x=0,1/2,1. All samples, which were prepared by arc melting, exhibit L2{sub 1} long-range order over the complete range of Fe concentration. The structural and magnetic properties of the Co{sub 2}Mn{sub 1-x}Fe{sub x}Si Heusler alloys were investigated by means of x-ray diffraction, high- and low-temperature magnetometry, Moessbauer spectroscopy, and differential scanning calorimetry. The electronic structure was explored by means of high-energy photoemission spectroscopy at about 8 keV photon energy. This ensures true bulk sensitivity of the measurements. The magnetization of the Fe-doped Heusler alloys is in agreement with the values of the magnetic moments expected for a Slater-Pauling-like behavior of half-metallic ferromagnets. The experimental findings are discussed on the basis of self-consistent calculations of the electronic and magnetic structure. To achieve good agreement with experiment, the calculations indicate that on-site electron-electron correlation must be taken into account, even at low Fe concentration. The present investigation focuses on searching for the quaternary compound where the half-metallic behavior is stable against outside influences. Overall, the results suggest that the best candidate may be found at an iron concentration of about 50%.

  12. Half-metallicity in the inverse Heusler Ti2RuSn alloy: A first-principles prediction

    NASA Astrophysics Data System (ADS)

    Taşkın, Ferhat; Atiş, Murat; Canko, Osman; Kervan, Selçuk; Kervan, Nazmiye

    2017-03-01

    The electronic and magnetic properties of the Ti2RuSn Heusler compound are investigated by means of ab initio calculations with the full-potential linearized augmented plane wave (FLAPW) method. The generalized gradient approximation (GGA) method is used for the calculations. The CuHg2Ti-type structure is energetically more stable than the AlCu2Mn-type structure. The inverse-Heusler Ti2RuSn represents half-metallic behavior. The total spin moment of the compound is 2 μB which coincides with the Slater-Pauling rule of Mt =Zt - 18 with the equilibrium lattice constant a0 = 6.44 Å and the strained lattice constants as well. The majority bands have metallic properties, but the minority bands have semiconductor properties with a gap of 0.35 eV, and the spin-flip gap is 0.23 eV. Moreover, the sensitivity of half-metallicity is investigated under two types of structural distortion, namely uniform strain and tetragonal distortion.

  13. The antiphase boundary in half-metallic Heusler alloy Co2Fe(Al,Si): atomic structure, spin polarization reversal, and domain wall effects

    NASA Astrophysics Data System (ADS)

    Nedelkoski, Zlatko; Sanchez, Ana M.; Ghasemi, Arsham; Hamaya, Kohei; Evans, Richard F. L.; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

    2016-11-01

    Atomic resolution scanning transmission electron microscopy reveals the presence of an antiphase boundary in the half-metallic Co2Fe(Al,Si) full Heusler alloy. By employing the density functional theory calculations, we show that this defect leads to reversal of the sign of the spin-polarization in the vicinity of the defect. In addition, we show that this defect reduces the strength of the exchange interactions, without changing the ferromagnetic ordering across the boundary. Atomistic spin calculations predict that this effect reduces the width of the magnetic domain wall compared to that in the bulk.

  14. Role of structural defects on the half-metallic character of Heusler alloys and their junctions with Ge and GaAs

    NASA Astrophysics Data System (ADS)

    Picozzi, Silvia; Continenza, Alessandra; Freeman, Arthur J.

    2003-03-01

    Heusler-alloys, such as Co_2MnGe and Co_2MnSi, have been predicted from first-principles calculations to be half-metallic and have recently attracted great attention for spin-injection purposes. However, spin polarizations of only 50%-60% were experimentally obtained for Heusler thin films(M.P.Raphael et al.), Phys. Rev. B 66, 104429 (2002); B.Ravel et al., Appl. Phys. Lett. 81, 2812 (2002) - a decrease attributed to defects in the Mn and Co sublattices. We performed ab-initio FLAPW(E.Wimmer, H.Krakauer, M.Weinert, A.J.Freeman, Phys. Rev. B 24, 864 (1981)) calculations in order to determine the effects of several types of defects (Co and Mn antisites, vacancies, etc.) on the electronic and magnetic properties of the bulk Heusler compounds and their interfaces with Ge and GaAs. We analyze the results in terms of spatial and energy behavior of the defect- and interface-induced states. Our findings show that Co-antisites have low formation energies and locally destroy half-metallicity; the defect states are spatially localized and are screened out in a couple of atomic shells.

  15. Demonstration of half-metallicity in fermi-level-tuned Heusler alloy Co2FeAl0.5Si0.5 at room temperature.

    PubMed

    Shan, R; Sukegawa, H; Wang, W H; Kodzuka, M; Furubayashi, T; Ohkubo, T; Mitani, S; Inomata, K; Hono, K

    2009-06-19

    Fermi level tuning has been successfully demonstrated in Co-based full-Heusler alloy Co(2)FeAl(0.5)Si(0.5) (CFAS). The half-metallic band gap of CFAS was proved by the behavior of differential conductance of CFAS/(MgAl(2))O(x)/CoFe magnetic tunneling junctions with an unexplored crystalline (MgAl(2))O(x) barrier. CFAS exhibits the highest effective spin polarization (P_{eff}) at 300 K and the weakest temperature dependence of P_{eff} among all known half metals. Further study shows that P_{eff} of CFAS decays with increasing temperature (T) following T;{3/2} law perfectly, which indicates that the depolarization of CFAS is determined by spin wave excitation only.

  16. Quantification of site disorder and its role on spin polarization in the nearly half-metallic Heusler alloy NiFeMnSn

    NASA Astrophysics Data System (ADS)

    Mukadam, M. D.; Roy, Syamashree; Meena, S. S.; Bhatt, Pramod; Yusuf, S. M.

    2016-12-01

    The electronic structure and magnetism of the quaternary Heusler alloy NiFeMnSn are studied using the full-potential linearized augmented plane-wave (FPLAPW) method. The calculation for the perfectly LiMgPdSn-type ordered crystal structure (type I) of NiFeMnSn shows a high spin polarization (˜76 %) with a ferromagnetic ground state. The total spin magnetic moment is in good agreement with the Slater-Pauling rule. The structural investigations using neutron diffraction at 500 K, and Mössbauer spectroscopy at 300 K on the NiFeMnSn alloy, prepared using an arc melting, show the presence of atomic site disorder. The electronic structure calculation for the disordered structure shows that the site disorder destroys the nearly half-metallic nature of this alloy. The magnetization measurements indicate that the Curie temperature is well above room temperature (˜405 K) as desired for the spintronics application.

  17. Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn2VGa.

    PubMed

    Ramesh Kumar, K; Harish Kumar, N; Babu, P D; Venkatesh, S; Ramakrishnan, S

    2012-08-22

    The band structure calculation for the compound Mn(2)VGa carried out using the plane wave self-consistent field package with generalized gradient approximation shows that the compound is nearly half-metallic at the equilibrium lattice parameter. However, theoretical investigations have shown that a certain percentage of atomic anti-site disorder can destroy the half-metallic nature of the sample. Hence it is important to quantify the site disorder in these systems. We have deduced the percentage of atomic anti-site disorder from the refinement of the higher angle room temperature (300 K) neutron diffraction (ND) pattern and it was observed to be roughly 8% in our sample. The field variation of resistance recorded at different temperatures shows a positive slope at low temperatures and a negative slope at higher temperatures, indicating the half-metallic character at low temperatures. The ab initio calculations predict a ferrimagnetic ground state for this system. The analysis of the magnetic structure from ND data measured at 6 K yields magnetic moment values of 1.28 μ(B) and -0.7 μ(B) for Mn and V, respectively, confirming the ferrimagnetic ordering.

  18. First-principles study on magnetism and half-metallicity in bulk and various (001) surfaces of Heusler alloy Zr2VSn with Hg2CuTi-type structure

    NASA Astrophysics Data System (ADS)

    Deng, Zun-Yi; Zhang, Jian-Min

    2016-07-01

    Structural, electronic and magnetic properties in the bulk and five different (001) surfaces (ZrV-, ZrSn-, VV-, ZrZr- and SnSn-terminations) of Zr2 VSn Heusler alloy with Hg2 CuTi -type structure are studied by using first-principles calculations based on density-functional theory. The bulk Zr2 VSn Heusler alloy is ferrimagnetic half-metallicity with equilibrium lattice constant 6.815 Å and total magnetic moment -1.000 μB / f.u . , following the Slater-Pauling rule μt =Zt - 18 . The atoms on different surface layers exhibit different displacements, electronic and magnetic properties. All five (001) surfaces lose the half-metallicity and are not usable in spintronics devices.

  19. Investigation of electronic structure, magnetic and transport properties of half-metallic Mn2CuSi and Mn2ZnSi Heusler alloys

    NASA Astrophysics Data System (ADS)

    Bhat, Idris Hamid; Yousuf, Saleem; Mohiuddin Bhat, Tahir; Gupta, Dinesh C.

    2015-12-01

    The electronic and magnetic properties of Mn2CuSi and Mn2ZnSi Heusler alloys have been investigated using full-potential linearized augmented plane wave method. The optimized equilibrium lattice parameters in stable F-43m configuration are found to be 5.75 Å for Mn2CuSi and 5.80 Å for Mn2ZnSi. Spin-resolved calculations show that the Mn atoms at inequivalent Wyckoff positions have different contributions to the total magnetic moment in the unit cell. The anti-parallel magnetic moments of inequivalent Mn atoms sum to an integer with total magnetic moment per unit cell. The 100% spin-polarization at Fermi energy together with the total magnetic moment of 1.0 μB for Mn2CuSi and 2.0 μB for Mn2ZnSi per unit cell, predict that the materials follow MT=ZT - 28 Slater-Pauling rule. Both the materials under study exhibit half-metallicity with an energy gap in the spin-down channels. In the study, we predict a rather fine value of Seebeck coefficient. Further, the decreasing electrical conductivity with temperature shows a metallic character in spin-up configurations, while the electrical conductivity of spin-down states follows a semiconductor-like trend.

  20. Theoretical investigations of half-metallic ferromagnetism in new Half-Heusler YCrSb and YMnSb alloys using first-principle calculations

    NASA Astrophysics Data System (ADS)

    Atif Sattar, M.; Rashid, Muhammad; Hashmi, M. Raza; Ahmad, S. A.; Imran, Muhammad; Hussain, Fayyaz

    2016-10-01

    Structural, electronic, and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs C1b-type structure are investigated by employing first-principal calculations based on density functional theory. Through the calculated total energies of three possible atomic placements, we find the most stable structures regarding YCrSb and YMnSb materials, where Y, Cr(Mn), and Sb atoms occupy the (0.5, 0.5, 0.5), (0.25, 0.25, 0.25), and (0, 0, 0) positions, respectively. Furthermore, structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states. The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel. Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 Å and 6.56 Å, respectively. The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

  1. Theoretical investigations of electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2VZ (Z = Al, Ga, In)

    NASA Astrophysics Data System (ADS)

    Gao, Y. C.; Wang, X. T.; Rozale, H.; Lu, J. W.

    2015-09-01

    The electronic structures, magnetic properties and half-metallicity of Zr2VZ (Z = Al, Ga, In) bulk materials were investigated through first-principles calculations. Band structure calculations showed that Zr2VZ (Z = Al, Ga, In) alloys with an AlCu2Mn-type structure were conventional ferrimagnents. However, Zr2VZ (Z = Al, Ga, In) alloys with a CuHg2Ti-type structure were predicted to be half-metallic ferrimagnets that were quite robust against hydrostatic strain and tetragonal deformation. The total magnetic moment of the Zr2VZ (Z = Al, Ga, In) alloys with a CuHg2Ti-type structure was 2 µB per formula unit and followed the conventional Slater-Pauling rule: M t = 18 - Z t . (M t is the total magnetic moment per unit cell and Z t is the valence concentration) Furthermore, the origin of the band gap in the Zr2VZ (Z = Al, Ga, In) alloys was also well studied. All of these results indicate that these alloys, when they are successfully prepared, are good candidates for practical applications in spintronics.

  2. Half-metallic properties of the Co 2Ti 1- xFe xGa Heusler alloys and Co 2Ti 0.5Fe 0.5Ga (0 0 1) surface

    NASA Astrophysics Data System (ADS)

    Ahmadian, F.; Boochani, A.

    2011-07-01

    Electronic and magnetic properties of the bulk Co 2Ti 1- xFe xGa Heusler alloys and Co 2Ti 0.5Fe 0.5Ga (0 0 1) surfaces are studied within the framework of density functional theory using the augmented plane wave plus local orbital (APW+lo) approach. It will be shown that all alloys have the spin polarization of the ideal 100% value except the Co 2FeGa alloy with spin polarization about 98%. Co 2Ti 0.5Fe 0.5Ga is an example that is stable against the effects destroying the half-metallicity due to the position of the Fermi energy ( EF) in the middle of the minority band gap. The phase diagram obtained by ab-initio atomistic thermodynamics shows that in the higher limit of μGa three surfaces of FeGa, TiGa and TiFeGa are accessible in the Co 2Ti 0.5Fe 0.5Ga alloy but on decreasing μGa, the accessible region gradually moves towards FeGa termination. It is discussed that, at the ideal surfaces, half-metallicity of the alloy is lost, although the TiGa surface keeps high spin polarization (about 95%).

  3. Electronic structure and half-metallicity of new quaternary Heusler alloys NiFeTiZ (Z=Si, P, Ge, and As)

    NASA Astrophysics Data System (ADS)

    Karimian, N.; Ahmadian, F.

    2015-12-01

    The electronic structure and magnetic properties of NiFeTiZ (Z=Si, P, Ge, and As) quaternary Heusler compounds were investigated using the full-potential linearized augmented plane wave (FPLAPW) method in framework of the density functional theory (DFT). The results showed that NiFeTiZ (Z=Si, P, Ge, and As) compounds were stable in YI structure and the NiFeTiP and NiFeTiSi compounds were true half-metallic (HM) ferromagnets. The NiFeTiGe had a nearly HM characteristic, while NiFeTiAs was a conventional ferromagnet. The majority and half-metallic band gaps were respectively 0.44 and 0.3 eV for NiFeTiP and 0.18 and 0.08 eV for NiFeTiSi. The origin and mechanism of the formation of majority band gap in NiFeTiP were also verified. The total magnetic moments of NiFeTiP and NiFeTiSi compounds were respectively obtained 1μB and 2μB per formula unit, which were in agreement with Slater-Pauling rule (Mtot=28-Ztot). Half-metalliciy exists in relatively wide ranges of 5.43-5.80 Å and 5.60-5.87 Å for NiFeTiP and NiFeTiSi compounds, respectively, which makes them promising candidates in spintronics.

  4. Probing the possibility of coexistence of martensite transition and half-metallicity in Ni and Co-based full-Heusler alloys: An ab initio calculation

    NASA Astrophysics Data System (ADS)

    Roy, Tufan; Pandey, Dhanshree; Chakrabarti, Aparna

    2016-05-01

    Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni2B C and Co2B C (B = Sc, Ti, V, Cr, and Mn as well as Y, Zr, Nb, Mo, and Tc; C = Ga and Sn). On the basis of electronic structure (density of states) and mechanical properties (tetragonal shear constant), as well as magnetic interactions (Heisenberg exchange coupling parameters), we probe the properties of these materials in detail. We calculate the formation energy of these alloys in the (face-centered) cubic austenite structure to probe the stability of all these materials. From the energetic point of view, we have studied the possibility of the electronically stable alloys having a tetragonal phase lower in energy compared to the respective cubic phase. A large number of the magnetic alloys is found to have the cubic phase as their ground state. On the other hand, for another class of alloys, the tetragonal phase has been found to have lower energy compared to the cubic phase. Further, we find that the values of tetragonal shear constant show a consistent trend: a high positive value for materials not prone to tetragonal transition and low or negative for others. In the literature, materials which have been seen to undergo the martensite transition are found to be metallic in nature. We probe here if there is any Heusler alloy which has a tendency to undergo a tetragonal transition and at the same time possesses a high spin polarization at the Fermi level. From our study, it is found that out of the four materials which exhibit a martensite phase as their ground state, three of these, namely, Ni2MnGa , Ni2MoGa , and Co2NbSn have a metallic nature; on the contrary, Co2MoGa exhibits a high spin polarization.

  5. Half-metallic alloys: electronic structure, magnetism and spin polarization.

    PubMed

    Dederichs, P H; Galanakis, I; Mavropoulos, Ph

    2005-01-01

    Using the state-of-the-art screened Korringa-Kohn-Rostoker Green function method we study the electronic and magnetic properties of NiMnSb and similar Heusler alloys. We show that all these compounds are half-metals, e.g. the minority-spin band is semiconducting and the Fermi level falls within this gap resulting in 100% spin polarization at the Fermi level. The total spin moment M(t) shows the so-called Slater-Pauling behaviour and scales with the total valence charge Z(t) following the rule M(t) = Z(t) - 18 for half and M(t) = Z(t) - 24 for full Heusler alloys. These rules are connected to the origin of the gap. Finally we show that the inclusion of the spin-orbit interaction in our calculations kills the half-metallic gap but the spin-polarization at the Fermi level can be still very high, approximately 99% for NiMnSb, but much lower for a half-metallic compound like zinc-blende MnBi (77%).

  6. Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

    NASA Astrophysics Data System (ADS)

    Bhat, Tahir Mohiuddin; Bhat, Idris Hamid; Yousuf, Saleem; Gupta, Dinesh C.

    2016-05-01

    The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0Å. The calculated total spin magnetic moment of 2 µB/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.

  7. The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study

    NASA Astrophysics Data System (ADS)

    Gao, Y. C.; Gao, X.

    2015-05-01

    Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t1u-t2g splitting instead of the eu-t1u splitting. The total magnetic moments are 3μB per unit cell for FeMnScZ (Z=Al, Ga, In) alloys following the Slater-Pauling rule with the total number of valence electrons minus 18 rather than 24. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally.

  8. The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study

    SciTech Connect

    Gao, Y. C.; Gao, X.

    2015-05-15

    Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t{sub 1u}-t{sub 2g} splitting instead of the e{sub u}-t{sub 1u} splitting. The total magnetic moments are 3μB per unit cell for FeMnScZ (Z=Al, Ga, In) alloys following the Slater–Pauling rule with the total number of valence electrons minus 18 rather than 24. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally.

  9. Half-metallic and magnetic properties of full-Heusler alloys Zr2CrZ (Z=Ga, In) with Hg2CuTi-type structure: A first-principles study

    NASA Astrophysics Data System (ADS)

    Deng, Zun-Yi; Zhang, Jian-Min

    2016-01-01

    The half-metallic and magnetic properties of Heusler alloys Zr2 CrZ (Z=Ga, In) with Hg2 CuTi -type structure have been investigated by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The equilibrium lattice constants are 6.635 and 6.875 Å for Zr2 CrGa and Zr2 CrIn, respectively. Under compression and expansion deformations within lattice constant ranges of 6.515-7.100 and 6.371-7.126 Å for Zr2 CrGa and Zr2 CrIn, respectively, the Zr2 CrZ (Z=Ga, In) maintain a half-metallic nature with a fixed total magnetic moment of -1 μB / f.u ., following the Slater-Pauling rule μt = Zt - 18, but the absolute values of the local magnetic moments on Zr and Cr atoms increase with increasing lattice constant.

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

    NASA Astrophysics Data System (ADS)

    Felser, Claudia; Hillebrands, Burkard

    2007-03-01

    resolution measurements of the valence band close to the Fermi energy indicate the existence of the gap in the minority states for all investigated Co2Fe1 - xMnxSi compounds. Other Co2 Heusler compounds are also possible candidates for magneto-electronic devices. Miura et al [21] have found that the disorder between Co and Y atoms correlates with the total valence electron charges around Y atom and have predicted that Ti-based compounds are better than Cr-, Mn- and Fe-based compounds in preventing the atomic disorder between Co and Y atoms. Kandpal et al have therefore investigated the electronic structure and disordering effects in Co2TiSn using local probes, 119Sn Mössbauer spectroscopy and 59Co nuclear magnetic resonance spectroscopy. They found that the sample possesses up to 10% of antisite (Co/Ti) disordering, a disorder that does not destroy the half-metallic character of this material. We hope that this Cluster of papers will help to stimulate and push forward the research of materials with high spin polarization. References [1] Sakuraba Y, Hattori M, Oogane M, Ando Y, Kato H, Sakuma A, Miyazaki T and Kubota H 2006 Giant tunneling magnetoresistance in Co2MnSi/Al-O/Co2MnSi magnetic tunnel junctions Appl. Phys. Lett. 88 192508 [2] S Wurmehl, Fecher G H, Kandpal H C, Ksenofontov V, Felser C, and Lin H-J 2006 Investigation of Co2FeSi: the Heusler compound with highest Curie temperature and magnetic moment Appl. Phys. Lett. 88 032503 [3] Tezuka N, Ikeda N, Sugimoto S and Inomata K 2006 175% TMR at room temperature and high thermal stability using Co2FeAl0.5Si0.5 full-Heusler alloy electrodes Appl. Phys. Lett. 89 252508 [4] Block T, Felser C, Jakob G, Ensling J, Mühling B, Gütlich P, Cava R J 2003 Large negative magnetoresistance effects in Co2Cr0.6Fe0.4Al J. Solid State Chem. 176 646 [5] Marukame T, Ishikawa T, Matsuda K I, Uemura T and Yamamoto M 2006 High tunnel magnetoresistance in fully epitaxial magnetic tunnel junctions with a full-Heusler alloy Co2Cr0.6Fe0.4Al

  11. High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn2RuSi by first-principles and quasi-harmonic Debye model

    NASA Astrophysics Data System (ADS)

    Song, Ting; Ma, Qin; Sun, Xiao-Wei; Liu, Zi-Jiang; Wei, Xiao-Ping; Tian, Jun-Hong

    2017-02-01

    First-principles calculations based on density functional theory and quasi-harmonic Debye model are used to investigate the high-pressure and high-temperature physical properties, including the lattice constant, magnetic moment, density of states, pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter for the new Mn-based full-Heusler alloy Mn2RuSi in CuHg2Ti-type structure. The optimized equilibrium lattice constant is consistent with experimental and other theoretical results. The calculated total spin magnetic moment remains an integral value of 2.0 μB in the lattice constant range of 5.454-5.758 Å, and then decreases very slowly with the decrease of lattice constant to 5.333 Å. By the spin resolved density of states calculations, we have shown that Mn2RuSi compound presents half-metallic ferrimagnetic properties under the equilibrium lattice constant. The effects of temperature and pressure on bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter are opposite, which are consistent with a compression rate of volume. Furthermore, the results show that the effect of temperature is larger than pressure for heat capacity and the effect of high temperature and pressure on thermal expansion coefficient is small. All the properties of Mn2RuSi alloy are summarized in the pressure range of 0-100 GPa and the temperature up to 1200 K.

  12. Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP

    NASA Astrophysics Data System (ADS)

    Khalaf Al-zyadi, Jabbar M.; Jolan, Mudhahir H.; Yao, Kai-Lun

    2016-04-01

    Recent studies showed that half-Heusler FeCrSe exhibits half-metallic ferromagnetism (Huang et al. [20]). In this paper, we investigate extensively the electronic, magnetic, and half-metallic properties of the half-Heusler alloy FeCrSe (111) and (001) surfaces and the interface with GaP (111) substrate by using the first-principles calculations within the density functional theory. The atomic density of states demonstrates that the half-me tallicity verified in the bulk FeCrSe is maintained at the CrSe-terminated (001) and Se-terminated (111) surfaces, but lost at both Cr- and Fe-terminated (111) surfaces and the Fe-terminated (001) surface. Alternatively, for the interface of FeCrSe/GaP (111), the bulk half-metallicity is destroyed at Se-P configuration while Se-Ga interface and subinterface show nearly 100% spin polarization. Moreover, the calculated interfacial adhesion energies exhibit that Se-Ga shape is more stable than the Se-P one. The calculated magnetic moments of Se, Ga at the Se-Ga (111) interface and P at the Se-P (111) interface increase with respect to the corresponding bulk values while the atomic magnetic moment of Se atom at the Se-P (111) interface decreases. We also notice that the magnetic moments of subinterface Fe at both Se-Ga and Se-P (111) interfaces decrease compared to the bulk values.

  13. First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

    NASA Astrophysics Data System (ADS)

    Qi, Santao; Zhang, Chuan-Hui; Chen, Bao; Shen, Jiang; Chen, Nanxian

    2015-05-01

    Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn2FeAs full-Heusler alloy have been investigated in detail. The Hg2CuTi-type Mn2FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn2FeAs applying in the future spintronics field.

  14. Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory study.

    PubMed

    Hashemifar, S Javad; Kratzer, Peter; Scheffler, Matthias

    2005-03-11

    We have studied the stability, the electronic, and the magnetic properties of Co2MnSi(001) thin films for 15 different terminations using density functional theory calculations. The phase diagram obtained by ab initio atomistic thermodynamics shows that in practice the MnSi, pure Mn, or pure Si terminated surfaces can be stabilized under suitable conditions. Analyzing the surface band structure, we find that the pure Mn termination, due to its strong surface-subsurface coupling, preserves the half-metallicity of the system, while surface states appear for the other terminations.

  15. Study of Ru{sub 2}VGe and Ru{sub 2}VSb: High-spin polarized and half-metallic Heusler alloys

    SciTech Connect

    Bhat, Idris Hamid; Gupta, Dinesh C.

    2015-06-24

    Electronic and magnetic properties of Ru{sub 2}VGe and Ru{sub 2}VSb have been investigated by ab-initio. The optimized equilibrium lattice parameters were found to be 6.032 Å for Ru{sub 2}VGe and 6.272 Å for Ru{sub 2}VSb. Both the materials have ferromagnetic ground states and V mainly contributes to the magnetic properties in these materials. The highly spin-polarized half-metallic materials have integral magnetic moments of 1.0 µ{sub B} for Ru{sub 2}VGe and 2.0 µ{sub B} for Ru{sub 2}VSb with an energy gap of 0.095 eV for Ru2VGe and 0.186 eV for Ru{sub 2}VSb in the spin-down channel.

  16. Magnetic, electronic, high-spin polarization and half-metallic properties of Ru2VGe and Ru2VSb Heusler alloys: An FP-LAPW study

    NASA Astrophysics Data System (ADS)

    Gupta, Dinesh C.; Bhat, Idris H.

    2015-01-01

    Electronic and magnetic properties of Ru2VGe and Ru2VSb have been calculated using full potential linearized augmented plane wane method. The optimized equilibrium lattice constants in stable Fm-3m configuration were found to be 6.032 Å for Ru2VGe and 6.272 Å for Ru2VSb. Spin-resolved calculations show that V mainly contributes to the magnetic properties in these materials. The materials follow the Slater-Pauling rule and hence have integral magnetic moments which is due to 100% spin polarization at Fermi energy. The calculated total magnetic moments per unit cell were found to be 1.0 μB for Ru2VGe and 2.0 μB for Ru2VSb. Both the materials having ferromagnetic ground state, exhibit half-metallicity with an energy gap in the spin-down channel of 0.095 eV for Ru2VGe and 0.186 eV for Ru2VSb.

  17. First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leads

    NASA Astrophysics Data System (ADS)

    Comtesse, Denis; Geisler, Benjamin; Entel, Peter; Kratzer, Peter; Szunyogh, László

    2014-03-01

    The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co2FeSi,Co2FeAl, Co2MnSi, and Co2MnAl are investigated by means of ab initio calculations in combination with Monte Carlo simulations. The electronic structure is analyzed using the plane-wave code quantum espresso and the magnetic exchange interactions are determined using the Korringa-Kohn-Rostoker (KKR) method. From the magnetic exchange interactions, the Curie temperature is obtained via Monte Carlo simulations. In addition, electronic transport properties of trilayer systems consisting of two semi-infinite platinum leads and a Heusler layer in-between are obtained from the fully relativistic screened KKR method by employing the Kubo-Greenwood formalism. The focus is on thermoelectric properties, namely, the Seebeck effect and its spin dependence. It turns out that already thin Heusler layers provide highly spin-polarized currents. This is attributed to the recovery of half-metallicity with increasing layer thickness. The absence of electronic states of spin-down electrons around the Fermi level suppresses the contribution of this spin channel to the total conductance, which strongly influences the thermoelectric properties and results in a spin polarization of thermoelectric currents.

  18. Direct observation of half-metallicity in the Heusler compound Co2MnSi.

    PubMed

    Jourdan, M; Minár, J; Braun, J; Kronenberg, A; Chadov, S; Balke, B; Gloskovskii, A; Kolbe, M; Elmers, H J; Schönhense, G; Ebert, H; Felser, C; Kläui, M

    2014-05-30

    Ferromagnetic thin films of Heusler compounds are highly relevant for spintronic applications owing to their predicted half-metallicity, that is, 100% spin polarization at the Fermi energy. However, experimental evidence for this property is scarce. Here we investigate epitaxial thin films of the compound Co2MnSi in situ by ultraviolet-photoemission spectroscopy, taking advantage of a novel multi-channel spin filter. By this surface sensitive method, an exceptionally large spin polarization of (93(-11)(+7)) % at room temperature is observed directly. As a more bulk sensitive method, additional ex situ spin-integrated high energy X-ray photoemission spectroscopy experiments are performed. All experimental results are compared with advanced band structure and photoemission calculations which include surface effects. Excellent agreement is obtained with calculations, which show a highly spin polarized bulk-like surface resonance ingrained in a half metallic bulk band structure.

  19. Direct observation of half-metallicity in the Heusler compound Co2MnSi

    PubMed Central

    Jourdan, M.; Minár, J.; Braun, J.; Kronenberg, A.; Chadov, S.; Balke, B.; Gloskovskii, A.; Kolbe, M.; Elmers, H.J.; Schönhense, G.; Ebert, H.; Felser, C.; Kläui, M.

    2014-01-01

    Ferromagnetic thin films of Heusler compounds are highly relevant for spintronic applications owing to their predicted half-metallicity, that is, 100% spin polarization at the Fermi energy. However, experimental evidence for this property is scarce. Here we investigate epitaxial thin films of the compound Co2MnSi in situ by ultraviolet-photoemission spectroscopy, taking advantage of a novel multi-channel spin filter. By this surface sensitive method, an exceptionally large spin polarization of () % at room temperature is observed directly. As a more bulk sensitive method, additional ex situ spin-integrated high energy X-ray photoemission spectroscopy experiments are performed. All experimental results are compared with advanced band structure and photoemission calculations which include surface effects. Excellent agreement is obtained with calculations, which show a highly spin polarized bulk-like surface resonance ingrained in a half metallic bulk band structure. PMID:24875774

  20. Influence of main-group element on half-metallic properties in half-Heusler compound

    NASA Astrophysics Data System (ADS)

    Liu, Hongyan; Li, Yushan; Tian, Fuyang; Li, Getian

    2016-04-01

    We investigate the band structure, magnetism and density of states of half-Heusler compounds CoCrZ (Z = Si,Ge,P,As) based on the first-principle calculations. Combined with molecular orbital hybridization theory, we discuss the influence of the main-group element on half-metallic properties of CoCrZ. It is found that the replacement of Ge for Si in CoCrSi can adjust the position of the Fermi level, and while it has no impact on the energy gap width and magnetic structure. However, the substitution of P for Si can effectively adjust the magnetism without disrupting its half-metallicity. Our results demonstrate that the electronic structure of CoCrZ is mainly dependent on the number of valence electrons of the main-group element.

  1. Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMn Z (Z =N,P,Si)

    NASA Astrophysics Data System (ADS)

    Damewood, L.; Busemeyer, B.; Shaughnessy, M.; Fong, C. Y.; Yang, L. H.; Felser, C.

    2015-02-01

    Due to their similarities to metastable zinc-blende half-metals, we systematically examined the half-Heusler compounds β -LiMnZ (Z =N,P and Si) for their electronic, magnetic, and stability properties at optimized lattice constants and strained lattice constants that exhibit half-metallic properties. We also report the other phases of the half-Heusler structure (α and γ phases), but they are unlikely to be grown. The magnetic moments of these stable Li-based compounds are expected to reach as high as 4 μB per unit cell when Z =Si and 5 μB per unit cell when Z =N and P; however, the antiferromagnetic spin configuration is energetically favored when Z is a pnictogen. β -LiMnSi at a lattice constant 14% larger than its equilibrium lattice constant is a promising half-metal due to its large magnetic moment, large gap, and vibrational stability. The modified Slater-Pauling rule for these compounds is determined. Finally, we investigated a plausible method for developing half-metallic Li xMn Z at equilibrium by tuning x , but this type of alloying introduces local structural changes that preclude half-metallicity.

  2. Antisite-induced half-metallicity and fully-compensated ferrimagnetism in Co-Mn-V-Al alloy

    NASA Astrophysics Data System (ADS)

    Wang, L. Y.; Dai, X. F.; Wang, X. T.; Cui, Y. T.; Liu, E. K.; Wang, W. H.; Wu, G. H.; Liu, G. D.

    2015-10-01

    We predicted that Co-Mn-V-Al alloy is a fully-compensated half-metallic ferrimagnet in CoVMnAl-type atomic arrangement with 25% ˜ 50% Co-Mn antisites using band structure calculations. The CoVMnAl-type atomic arrangement with about 30% Co-Mn antisites was successfully synthesized. The measurements of magnetic properties and electronic transport properties confirmed the half-metallicity and fully-compensated ferrimagnetism. We argued that the half-metallicity and ferrimagnetism in Co-Mn-V-Al compounds originate from the antisite between the Co and Mn atoms, which implies a new way to search for half-metallic material in Heusler alloys.

  3. Unified explanation of chemical ordering, the Slater-Pauling rule, and half-metallicity in full Heusler compounds

    NASA Astrophysics Data System (ADS)

    Faleev, Sergey V.; Ferrante, Yari; Jeong, Jaewoo; Samant, Mahesh G.; Jones, Barbara; Parkin, Stuart S. P.

    2017-01-01

    In the present work we developed an orbital coupling model for cubic full Heusler compounds that provides a unified set of rules that account for the chemical ordering, magnetic moment, and composition of the most promising candidates for half-metallicity. The origin and limitations of the rules are clearly described. To the best of our knowledge all of the several dozen half-metallic Heusler compounds known in the literature that follow the Mt=Nt-24 or Mt=Nt-28 generalized Slater-Pauling behavior satisfy the derived half-metallicity rule. Calculations performed by using density functional theory—performed for 259 compounds—confirm the validity of our model and derived rules for broad classes of Heusler compounds.

  4. Heusler Alloys for CPP-GMR

    NASA Astrophysics Data System (ADS)

    Culbert, C.; Williams, M.; Chshiev, M.; Leclair, P.; Butler, W. H.

    2007-03-01

    Half-Metallic full Heusler alloys of composition X2YZ and structure type L21 have aroused interest because of their potential application in CPP-GMR spin valves for readers in hard disk drives. The X and Y are typically transition metals and the Z is a non-transition metal element. The structure of these alloys can be viewed as a variant of bcc in which (100) atomic layers of X alternate with layers of YZ. The alloys Co2MnSi and Co2MnGe have received particular attention because of their high TC which exceeds 900K. We have performed first-principles calculations using the VASP code in GGA to investigate the properties of these materials. We have found them to be half-metals in bulk in agreement with previous work. We obtained minority gaps at the Fermi energy of 0.36 and 0.51eV for Co2MnGe and Co2MnSi, respectively. We also investigated multilayers consisting of Heusler and various possible spacer materials. Interestingly, we found that for one or two atomic layers of Cr alternating with Co2MnGe along (100), the system remained half-metallic. Cr can actually be used in this way to increase the minority gap. We found that Co2MnGe slabs were typically not half metallic, but slabs terminated in a pure Mn layer retained a minority gap.

  5. The electronic and magnetic properties of defects on half-metallic Ti2NiIn alloy

    NASA Astrophysics Data System (ADS)

    Wei, Xiao-Ping; Zhang, Ya-Ling; Sun, Xiao-Wei; Song, Ting; Guo, Peng

    2016-01-01

    Using full-potential local-orbital minimum-basis method within density functional theory (DFT), we study the electronic and magnetic properties of ideal and defective Ti2NiIn Heusler alloy. The ideal Ti2NiIn exhibits a half-metallic ferromagnetic behavior with a total magnetic moment of 3.000 μB and a band gap 0.394 eV, which is promising for fabricating spin injection devices as the Fermi level is located in the middle of band gap. Among these studied defects, only NiIn antisite as well as Ti(A) and Ti(B) vacancies retain the half-metallicity. However, the remaining defects destroy the half-metallicity. The calculations of formation energy indicate that Ti(A) vacancy can be spontaneously formed during the fabrications of the alloy. In addition, we also discuss the electronic and magnetic properties under different defects.

  6. First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy

    SciTech Connect

    Qi, Santao; Zhang, Chuan-Hui; Chen, Bao; Shen, Jiang; Chen, Nanxian

    2015-05-15

    Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn{sub 2}FeAs full-Heusler alloy have been investigated in detail. The Hg{sub 2}CuTi-type Mn{sub 2}FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn{sub 2}FeAs applying in the future spintronics field. - Graphical abstract: The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.▪ - Highlights: • The electronic structure and magnetic properties of Mn{sub 2}FeAs full-Heusler alloy were studied. • A total magnetic moment of 3μ{sub B} was obtained for Mn{sub 2}FeAs alloy, following the SP rule M{sub t}=Z{sub t}−24. • The origin of ferrimagnetism and half-metallic character in Mn{sub 2}FeAs were discussed.

  7. Effects of Ga substitution on the structural and magnetic properties of half metallic Fe2MnSi Heusler compound

    NASA Astrophysics Data System (ADS)

    Pedro, S. S.; Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Caldeira, L.; Coelho, A. A.; Carvalho, A. Magnus G.; Rocco, D. L.; Reis, M. S.

    2015-01-01

    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 Fe2MnSi 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.

  8. Half-metallic ferromagnetism with unexpectedly small spin splitting in the Heusler compound Co2FeSi.

    PubMed

    Bombor, Dirk; Blum, Christian G F; Volkonskiy, Oleg; Rodan, Steven; Wurmehl, Sabine; Hess, Christian; Büchner, Bernd

    2013-02-08

    Half-metallic ferromagnetism stands for the technologically sought-after metallicity with 100% spin polarization. Electrical transport should, in principle, sensitively probe half-metallic ferromagnetism, since electron-magnon scattering processes are expected to be absent, with clear-cut consequences for the resistivity and the magnetoresistance. Here we present electrical transport data for single-crystalline Co(2)FeSi, a candidate half-metallic ferromagnet Heusler compound. The data reveal a textbooklike exponential suppression of the electron-magnon scattering rate with decreasing temperature which provides strong evidence that this material indeed possesses perfect spin polarization at low temperature. However, the energy scale for thermally activated spin-flip scattering is relatively low (activation gap Δ≈100 K) which has decisive influence on the magnetoresistance and the anomalous Hall effect, which exhibit strong qualitative changes when crossing T≈100 K.

  9. Half-metallicity and magnetism of quaternary Heusler compounds CoRuTiZ (Z=Si, Ge, and Sn)

    NASA Astrophysics Data System (ADS)

    Bahramian, S.; Ahmadian, F.

    2017-02-01

    First-principle calculations based on the density functional theory for new quaternary Heusler compounds CoRuTiZ (Z=Si, Ge, and Sn) were performed. It was found that all three compounds were stable at YI structure in ferromagnetic state. The CoRuTiSi, CoRuTiGe, and CoRuTiSn were half-metal with integer magnetic moments of 1.00 μB per formula unit and half-metallic gaps of 0.13, 0.10, and 0.01 eV at their equilibrium volume, respectively. The density of states (DOSs) and band structures of these compounds were studied and the origin of half-metallicity was discussed. The CoRuTiSi, CoRuTiGe, and CoRuTiSn compounds showed half-metallic characteristics at lattice constants ranges of 5.77-6.36 Å, 5.66-6.16 Å, and 5.83-6.23 Å, indicating the lattice distortion did not affect the half-metallic properties of these compounds which makes them interesting materials in the spintronic field.

  10. Investigating half-metallicity in PtXSb alloys (X=V, Mn, Cr, Co) at ambient and high pressure

    NASA Astrophysics Data System (ADS)

    Habbak, Enas L.; Shabara, Reham M.; Aly, Samy H.; Yehia, Sherif

    2016-08-01

    The structural, electronic, magnetic and elastic properties of half-Heusler alloys PtMnSb, PtVSb, PtCrSb and PtCoSb are investigated using first-principles calculation based on Density Functional Theory DFT. The Full Potential local Orbital (FPLO) method, within the General Gradient Approximation (GGA) and Local Spin Density Approximation (LSDA), have been used. The calculated structural, electronic and magnetic properties are in good agreement with available experimental and theoretical data. Using GGA approximation, only PtVSb shows a half-metallic behavior with a spin-down band gap and total magnetic moment of 0.802 eV and 2 μB respectively. Both of PtVSb and PtMnSb alloys are half-metallic with spin-down band gaps of 0.925 eV and 0.832 eV and magnetic moments of 2 μB and 4 μB respectively using LSDA approximation. The bulk modulus and its first pressure-derivative of these alloys are calculated using the modified Birch-Murnaghan equation of state (EOS). The effect of pressure on the lattice constant, energy gap and bulk modulus is investigated. Under pressure, PtMnSb and PtCrSb turn into half-metallic alloys at nearly 6 GPa and 27 GPa respectively using GGA approximation.

  11. Structural and Thermoelectric Properties of Ternary Full-Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Hayashi, K.; Eguchi, M.; Miyazaki, Y.

    2016-09-01

    The thermoelectric properties of ternary full-Heusler alloys, Co2 YZ, which are in a ferromagnetic state up to high temperature above 300 K, were measured and are discussed in terms of the crystal structure and electronic states. Among the full-Heusler alloys studied, the Co2MnSi sample exhibited the highest absolute value of Seebeck coefficient and also the highest electrical conductivity in the temperature range from 300 K to 1023 K. The highest power factor of 2.9 × 10-3 W/m-K2 was obtained for the Co2MnSi sample at 550 K, demonstrating the potential of half-metallic full-Heusler alloys as thermoelectric materials.

  12. First principles study of a new half-metallic ferrimagnets Mn2-based full Heusler compounds: Mn2ZrSi and Mn2ZrGe

    NASA Astrophysics Data System (ADS)

    Abada, A.; Amara, K.; Hiadsi, S.; Amrani, B.

    2015-08-01

    Half-metallic properties of new predicted Mn2-based full Heusler alloys Mn2ZrSi and Mn2ZrGe have been studied by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). Our investigation is focused on the structural, elastic, electronic and magnetic properties of these compounds. The AlCu2Mn-type structure is found to be energetically more favorable than the CuHg2Ti-type structure for both compounds and are half-metallic ferrimagnets (HMFIs) with total magnetic moments of 2.000μB per formula unit, well consistent with Slater-Pauling rule (Mtot=(24-Ztot)μB). Calculations show that both the alloys have an indirect band gaps, in the majority-spin channel, with values of 0.505 eV and 0.278 eV for Mn2ZrSi and Mn2ZrGe, respectively. It was found that Mn2ZrSi and Mn2ZrGe preserved their half-metallicity for lattice constants range of 5.85-6.38 Å and 6.05-6.38 Å, respectively, and kept a 100% of spin polarization at the Fermi level. Moreover, the calculated formation energies and elastic constants confirm that these compounds are stable chemically and mechanically, and the good crystallographic compatibility with the lattice of semiconductors used industrially makes them promising magnetic materials in spintronic applications.

  13. The electronic and magnetic properties of quaternary Heusler alloy CoFeMnGe

    NASA Astrophysics Data System (ADS)

    Seema, K.

    2016-05-01

    We present study of quaternary Heusler alloy CoFeMnGe using density functional theory. The compound is half-metallic with half-metallic gap of 0.13 eV. The total magnetic moment of this compound is 3.96 μB which is in close agreement with Slater-Pauling rule. The effect of lattice compression and expansion shows the robustness of half-metallicity. A large value of half-metallic gap and 100% spin-polarization makes this material interesting for spin dependent applications.

  14. First principles study on half-metallic properties of Heusler compounds Ti2VZ (Z=Al, Ga, and In)

    NASA Astrophysics Data System (ADS)

    Galehgirian, S.; Ahmadian, F.

    2015-01-01

    First principles calculations using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT) were performed to study the electronic structures and magnetic properties of new full-Heusler compounds Ti2VZ (Z=Al, Ga, and In). Electronic structure calculations showed that Ti2VZ (Z=Al, Ga, and In) compounds in AlCu2Mn-type are conventional ferrimagnets. The Ti2VAl, Ti2VGa, and Ti2VIn compounds in the CuHg2Ti-type structure have half-metallic characteristics with a respective majority band gap of 0.52, 0.51, and 0.59 eV at the equilibrium lattice parameter. The origin of half-metallicity in these compounds was also discussed. The total magnetic moments of Ti2VZ (Z=Al, Ga, and In) compounds in the CuHg2Ti-type structures were 2 μB per formula unit which were in agreement with Slater-Pauling rule (Mtot=18-Ztot). The Ti2VAl, Ti2VGa, and Ti2VIn compounds in the CuHg2Ti-type structure respectively showed half-metallic characteristics at lattice constants ranges of 6.12-7.17 Å, 5.99-7.12 Å, and 6.31-7.06 Å, indicating the lattice distortion did not affect the half-metallic properties of these compounds which makes them interesting materials in the spintronics field.

  15. Half-metallicity and magnetism of the full-Heusler compounds KYX2 (Y=Ti, V, and Cr; X=C, N, and O)

    NASA Astrophysics Data System (ADS)

    Dehghanzadeh, M.; Ahmadian, F.

    2017-02-01

    The electronic structure and half-metallic (HM) properties of new alloys KYX2 (Y=Ti, V, and Cr; X=C, N, and O) containing transition metals and sp elements were investigated within the density functional theory (DFT) using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. It was found that these new compounds can be experimentally synthesized because of their negative formation energies. The total energy calculations showed that in all compounds, the stable state structure was a ferromagnetic AlCu2Mn-type structure except for KTiC2 and KTiN2 which were stable in a nonmagnetic (NM) AlCu2Mn-type structure. The KTiO2 in both structures, KCrO2 in AlCu2Mn-type structure, and KVO2 in CuHg2Ti-type structure were half-metallic ferromagnets. KVO2 in AlCu2Mn-type structure was a special case with a ferromagnetic semiconducting behavior. The origin of minority band gaps for KTiO2 in both structures was also studied using the band structure calculations. The total magnetic moments of HM compounds were integer values which were in agreement with Slater-Pauling rule (Mtot=Ztot-12). Furthermore, the regions of half-metallictiy in HM compounds were considerably wider than those of Heusler compounds including transition metals, indicating the high robustness of half-metallicity with variation of lattice constants.

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

    SciTech Connect

    Pedro, S. S. Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Rocco, D. L.; Reis, M. S.; Caldeira, L.; Coelho, A. A.; Carvalho, A. Magnus G.

    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.

  17. Half-metallic ferromagnetic features in d0 quaternary-Heusler compounds KCaCF and KCaCCl: A first-principles description

    NASA Astrophysics Data System (ADS)

    Du, Jiangtao; Dong, Shengjie; Lu, Yi-Lin; Zhao, Hui; Feng, Liefeng; Wang, L. Y.

    2017-04-01

    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.

  18. Energies and lifetimes of magnons in complex ferromagnets: a first-principle study of Heusler alloys.

    PubMed

    Buczek, Paweł; Ernst, Arthur; Bruno, Patrick; Sandratskii, Leonid M

    2009-06-19

    The energies and lifetimes of magnons in several Mn-based Heusler alloys are studied using linear response density functional theory. The number of the spin wave branches in Co(2)MnSi corresponds to the number of its magnetic sublattices in contrast with the NiMnSb case in which the induced Ni sublattice cannot support optical magnons. The half-metallicity of these systems results in long-living acoustic spin waves. The example of non-half-metallic Cu(2)MnAl shows that the hybridization with Stoner continuum leads not only to the damping of magnons but also to a renormalization of their energies.

  19. Completely compensated ferrimagnetism and sublattice spin crossing in the half-metallic Heusler compound Mn1.5FeV0.5Al

    NASA Astrophysics Data System (ADS)

    Stinshoff, Rolf; Nayak, Ajaya K.; Fecher, Gerhard H.; Balke, Benjamin; Ouardi, Siham; Skourski, Yurii; Nakamura, Tetsuya; Felser, Claudia

    2017-02-01

    The Slater-Pauling rule states that L 21 Heusler compounds with 24 valence electrons never exhibit a total spin magnetic moment. In the case of strongly localized magnetic moments at one of the atoms (here Mn) they will exhibit a fully compensated half-metallic ferrimagnetic state instead, in particular, when symmetry does not allow for antiferromagnetic order. With the aid of magnetic and anomalous Hall effect measurements, it is experimentally demonstrated that Mn1.5V0.5FeAl follows such a scenario. The ferrimagnetic state is tuned by the composition. A small residual magnetization, which arises due to a slight mismatch of the magnetic moments in the different sublattices, results in a pronounced change of the temperature dependence of the ferrimagnet. A compensation point is confirmed by observation of magnetic reversal and sign change of the anomalous Hall effect. Theoretical models are presented that correlate the electronic structure and the compensation mechanisms of the different half-metallic ferrimagnetic states in the Mn-V-Fe-Al Heusler system.

  20. Ground state properties and thermoelectric behavior of Ru2VZ (Z=Si, ge, sn) half-metallic ferromagnetic full-Heusler compounds

    NASA Astrophysics Data System (ADS)

    Yalcin, Battal Gazi

    2016-06-01

    The ground state properties namely structural, mechanical, electronic and magnetic properties and thermoelectric behavior of Ru2VZ (Z=Si, Ge and Sn) half-metallic ferromagnetic full-Heusler compounds are systematically investigated. These compounds are ferromagnetic and crystallize in the Heusler type L21 structure (prototype: Cu2MnAl, Fm-3m 225). This result is confirmed for Ru2VSi and Ru2VSn 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 Ru2VSi, Ru2VGe, and Ru2VSn, respectively. The total spin magnetic moment (Mtot) of the considered compounds satisfies a Slater-Pauling type rule for localized magnetic moment systems (Mtot=(NV-24)μB), where NV=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 Ru2VSi, Ru2VGe and Ru2VSn, 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). ZTMAX values of 0.016 (350 K), 0.033 (380 K) and 0.063 (315 K) are achieved for Ru2VSi, Ru2VGe and Ru2VSn, respectively. It is expected that the obtained results might be a trigger in future experimentally interest in this type of full-Heusler compounds.

  1. First-principles study on the half-metallic properties of the d0 quaternary Heusler compounds: KCaCBr and KCaCI

    NASA Astrophysics Data System (ADS)

    Du, Jiangtao; Dong, Shengjie; Wang, X. T.; Zhao, Hui; Wang, L. Y.; Feng, L. F.

    2016-10-01

    With ab initio calculations, we studied the structural, electronic, and magnetic properties of quaternary Heusler compounds KCaCX (X = Br and I) adopted stable and metastable phases. We found that the most stable structure is type-3 atomic arrangement configuration where K, Ca, C, and X atoms occupy (0, 0, 0), (0.5, 0.5, 0.5), (0.25, 0.25, 0.25) and (0.75, 0.75, 0.75) positions, respectively. The metastable one is type-1 configuration where K, C, Ca and X occupy (0, 0, 0), (0.5, 0.5, 0.5), (0.25, 0.25, 0.25) and (0.75, 0.75, 0.75) positions, respectively. The results show that they are half-metallic ferromagnets with integer magnetic moments of 2.0 μB at their equilibrium lattice constants. It is also found that the spin-polarization is mainly from the C-2p states. In addition, KCaCBr compound with type-1 configuration shows an electronic transition from ordinary half-metallic state to zero-gap half-metallic state with the changing the lattice parameter.

  2. Effect of disorder on electronic and magnetic properties of Co{sub 2}VGa Heusler alloy

    SciTech Connect

    Seema, K.; Kumar, Ranjan

    2015-08-28

    This paper presents the effect of disorder on electronic, magnetic and half-metallic properties of Co{sub 2}VGa Heusler alloy using density functional theory. Binary mixing is the most common form of atomic disorder in these compounds. We have considered three types of disorders: DO{sub 3}, A2 and B2 disorder which corresponds to X-Y, X-Z and Y-Z mixing respectively. After structural optimization, we found that A2 disorder has high formation energy and is most unlikely to occur. The half-metallic nature of the alloy is destroyed in presence of DO{sub 3} and A2 disorder. The destruction of half-metallicity is due to reconstruction of energy states. Also the loss of half-metallicity is accompanied by reversal of spin-polarization at the Fermi level. B2 disorder retains the half-metallic nature of the alloy but spin-polarization value is reduced as compared to the ordered alloy.

  3. Half-metallic ferromagnetism in full-Heusler compounds ACaX{sub 2} (A = K and Rb; X = N and O)

    SciTech Connect

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

    2014-04-24

    Electronic structure and magnetic properties of hypothetical ACaX{sub 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{sub μB} and 1{sub μB} respectively.

  4. First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

    NASA Astrophysics Data System (ADS)

    Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

    2017-04-01

    Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2Mn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00 μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

  5. First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

    NASA Astrophysics Data System (ADS)

    Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

    2016-12-01

    Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2MnZ (Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

  6. Equiatomic quaternary Heusler alloys: A material perspective for spintronic applications

    NASA Astrophysics Data System (ADS)

    Bainsla, Lakhan; Suresh, K. G.

    2016-09-01

    Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density of states at the Fermi level, the other sub band has a gap. Because of their high Curie temperature (TC) and tunable electronic structure, HMF Heusler alloys have a special importance among the HMF materials. Full Heusler alloys with the stoichiometric composition X2YZ (where X and Y are the transition metals and Z is a sp element) have the cubic L21 structure with four interpenetrating fcc sublattices. When each of these four fcc sublattices is occupied by different atoms (XX'YZ), a quaternary Heusler structure with different structural symmetries (space group F-43m, #216) is obtained. Recently, these equiatomic quaternary Heusler alloys (EQHAs) with 1:1:1:1 stoichiometry have attracted a lot of attention due to their superior magnetic and transport properties. A special class of HMF materials identified recently is known as spin gapless semiconductors (SGS). The difference in this case, compared with HMFs, is that the density of states for one spin band is just zero at the Fermi level, while the other has a gap as in the case of HMFs. Some of the reported SGS materials belong to EQHAs family. This review is dedicated to almost all reported materials belonging to EQHAs family. The electronic structure and hence the physical properties of Heusler alloys strongly depend on the degree of structural order and distribution of the atoms in the crystal lattice. A variety of experimental techniques has been used to probe the structural parameters and degree of order in these alloys. Their magnetic properties have been investigated using the conventional methods, while the spin polarization has been probed by point contact Andreev reflection technique. The experimentally obtained values of saturation magnetization are found to be in

  7. High spin polarization in CoFeMnGe equiatomic quaternary Heusler alloy

    SciTech Connect

    Bainsla, Lakhan; Suresh, K. G.; Nigam, A. K.; Manivel Raja, M.; Varaprasad, B. S. D. Ch. S.; Takahashi, Y. K.; Hono, K.

    2014-11-28

    We report the structure, magnetic property, and spin polarization of CoFeMnGe equiatomic quaternary Heusler alloy. The alloy was found to crystallize in the cubic Heusler structure (prototype LiMgPdSn) with considerable amount of DO{sub 3} disorder. Thermal analysis result indicated the Curie temperature is about 750 K without any other phase transformation up to melting temperature. The magnetization value was close to that predicted by the Slater-Pauling curve. Current spin polarization of P = 0.70 ± 0.01 was deduced using point contact andreev reflection measurements. The temperature dependence of electrical resistivity has been fitted in the temperature range of 5–300 K in order to check for the half metallic behavior. Considering the high spin polarization and Curie temperature, this material appears to be promising for spintronic applications.

  8. Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) Heusler alloys: Structural, magnetic and atomic site disorder properties

    SciTech Connect

    Bhatt, Harsh; Mukadam, M. D.; Meena, S. S.; Yusuf, S. M.

    2015-06-24

    The Heusler alloy series Fe{sub 2-x}Co{sub x}MnSi (x = 0, 1 and 2) is theoretically predicted to be half metallic. We prepared the sample series and determined the structural and magnetic properties to check if these materials are suitable for spintronics applications. The Curie temperatures of two of the alloys have been found to be well above the room temperature. But the presence of elements with atoms of similar size leads to atomic site disorder in these alloys, which may destroy the half metallic nature. The atomic site disorder has been confirmed by Mössbauer spectroscopy.

  9. Magnetic and anomalous electronic transport properties of the quaternary Heusler alloys Co2Ti1-xFexGe

    NASA Astrophysics Data System (ADS)

    Venkateswarlu, B.; Midhunlal, P. V.; Babu, P. D.; Kumar, N. Harish

    2016-06-01

    The half-metallic Heusler alloy Co2TiGe has a ferromagnetic ground state with a low magnetic moment (2 μB). It is free of atomic antisite disorder but has low Curie temperature (~390 K). In contrast the other cobalt based Heusler alloy Co2FeGe has high Curie temperature (~980 K) and high magnetic moment (5.6 μB) while exhibiting antisite disorder and lack of half-metallicity. Hence it is of interest to investigate the magnetic and transport properties of solid solutions of these two materials with contrasting characteristics. We report the structural, magnetic and electronic transport properties of quaternary Co2Ti1-x FexGe (x=0.2, 0.4, 0.6, 0.8) Heusler alloys. The alloys crystallize in L21 structure but with antisite disorder. The magnetization measurements revealed that the alloys were of soft ferromagnetic type with high Curie temperatures. Deviation from Slater-Pauling behavior and drastic change in electronic transport properties with some anomalous features were observed.The complex electronic transport properties have been explained using different scattering mechanisms.

  10. Half-metallic ferromagnetism in Be1- x V x Te alloys: an Ab-initio study

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    First-principles calculations of the structural, elastic, electronic, magnetic and thermodynamic properties of zinc blende Be1- x V x Te alloys ( x = 0, 0.25, 0.50, 0.75 and 1) based on spin-polarized density functional theory are performed using full-potential augmented plane wave method, within the spin generalized gradient approximation for the exchange-correlation potential. The equilibrium structural parameters such as lattice constant ( a 0 ), bulk modulus ( B 0 ) and first pressure derivative of bulk modulus ( B^' } ) are optimized for all alloys. The elastic constants C 11, C 12, C 44 and anisotropy coefficients are also estimated. The calculations of the band structure and the density of states demonstrate that all Be1- x V x Te ( x = 0.25, 0.50, 0.75 and 1) alloys are complete half-metals. The investigation of the band structure and the density of states demonstrate that Be0.75V0.25Te alloy is entirely half-metal, whereas Be0.50V0.50Te and Be0.25V0.75Te alloys are nearly half-metal. The estimation of the s( p)- d exchange splitting constants N 0 α (conduction band) and N 0 β (valence band), as obtained through the density of states, have been used to indicate the magnetic behavior of the compounds. From the total magnetic moment, it is observed that the p- d hybridization reduces the local magnetic moment of V atom from its free space charge of 3 µ B and generates small local magnetic moments on the nonmagnetic Be and Te sites. Lastly, based on the quasi-harmonic Debye model, the obtained macroscopic thermodynamic properties, such as thermal expansion coefficient, heat capacities and Debye temperate, are presented in detail.

  11. Application of the exact exchange potential method for half metallic intermediate band alloy semiconductor.

    PubMed

    Fernández, J J; Tablero, C; Wahnón, P

    2004-06-08

    In this paper we present an analysis of the convergence of the band structure properties, particularly the influence on the modification of the bandgap and bandwidth values in half metallic compounds by the use of the exact exchange formalism. This formalism for general solids has been implemented using a localized basis set of numerical functions to represent the exchange density. The implementation has been carried out using a code which uses a linear combination of confined numerical pseudoatomic functions to represent the Kohn-Sham orbitals. The application of this exact exchange scheme to a half-metallic semiconductor compound, in particular to Ga(4)P(3)Ti, a promising material in the field of high efficiency solar cells, confirms the existence of the isolated intermediate band in this compound.

  12. Quantitative analysis of anisotropic magnetoresistance in Co{sub 2}MnZ and Co{sub 2}FeZ epitaxial thin films: A facile way to investigate spin-polarization in half-metallic Heusler compounds

    SciTech Connect

    Sakuraba, Y. Hirayama, Y.; Furubayashi, T.; Sukegawa, H.; Li, S.; Takahashi, Y. K.; Hono, K.; Kokado, S.

    2014-04-28

    Anisotropic magnetoresistance (AMR) effect has been systematically investigated in various Heusler compounds Co{sub 2}MnZ and Co{sub 2}FeZ (Z = Al, Si, Ge, and Ga) epitaxial films and quantitatively summarized against the total valence electron number N{sub V}. It was found that the sign of AMR ratio is negative when N{sub V} is between 28.2 and 30.3, and turns positive when N{sub V} becomes below 28.2 and above 30.3, indicating that the Fermi level (E{sub F}) overlaps with the valence or conduction band edges of half-metallic gap at N{sub V} ∼ 28.2 or 30.3, respectively. We also find out that the magnitude of negative AMR ratio gradually increases with shifting of E{sub F} away from the gap edges, and there is a clear positive correlation between the magnitude of negative AMR ratio and magnetoresistive output of the giant magnetoresistive devices using the Heusler compounds. This indicates that AMR can be used as a facile way to optimize a composition of half-metallic Heusler compounds having a high spin-polarization at room temperature.

  13. Effect of atomic disorder on magnetization and half-metallic character of Cr2CoGa alloy

    NASA Astrophysics Data System (ADS)

    Deka, Bhargab; Modak, Rajkumar; Paul, Pralay; Srinivasan, A.

    2016-11-01

    Crystallographic, magnetic and transport properties of bulk Cr2CoGa alloy are reported in this work. The alloy exhibits inverse Heusler (or XA) structure. Analysis of XRD pattern reveals the presence of 10% Cr(B)-Ga disorder in the alloy. Lattice constant of the alloy was found to be 5.80 Å. The alloy exhibits ferrimagnetic behavior with Curie temperature (TC) of 320 K as obtained from the thermo-magnetic measurement and temperature dependent inverse susceptibility for the alloy. The saturation magnetization Ms for the alloy was found to be 0.26 μB/f.u. at 25 K against the value of 0 μB/f.u. predicted by Slater-Pauling rule. This deviation is attributed to the presence of Cr(B)-Ga disorder along with a small amount of Cr(B)-Co disorder in the alloy. The temperature dependent resistivity data shows a T2 dependency in low temperature region predicting that the charge carriers are not completely spin polarized at Fermi level due to the presence of sub-lattice disorder. Linear variation of resistivity above 100 K indicates the main contribution is from scattering of electrons by phonons. The effective anisotropy of the alloy was low (1.2×104 Jm-3 at 25 K) mainly due to its low Ms.

  14. Half-metallic fully compensated ferrimagnetism in C1b-type half Heusler compounds Mn2Si1-xGex

    NASA Astrophysics Data System (ADS)

    Zhang, Y. J.; Liu, Z. H.; Liu, G. D.; Ma, X. Q.

    2015-08-01

    First-principles electronic structure calculations have been performed for the 18-valence electrons compounds Mn2Si1-xGex(x=0, 0.25, 0.5, 0.75, 1). The results suggest that Mn2Si1-xGex compounds in C1b structure are half-metallic fully compensated ferrimagnets. Furthermore, the size of the half-metallic band gap, the position of the Fermi level, and the magnetic moment of Mn atoms can be manipulated by changing x from 0 to 1 without destroying the half-metallic fully compensated ferrimagnetic property.

  15. High spin polarization and spin splitting in equiatomic quaternary CoFeCrAl Heusler alloy

    NASA Astrophysics Data System (ADS)

    Bainsla, Lakhan; Mallick, A. I.; Coelho, A. A.; Nigam, A. K.; Varaprasad, B. S. D. Ch. S.; Takahashi, Y. K.; Alam, Aftab; Suresh, K. G.; Hono, K.

    2015-11-01

    In this paper, we investigate CoFeCrAl alloy by means of ab-initio electronic structure calculations and various experimental techniques. The alloy is found to exist in the B2-type cubic Heusler structure, which is very similar to Y-type (or LiMgPdSn prototype) structure with space group F-43m (#216). Saturation magnetization (MS) of about 2 μB/f.u. is observed at 8 K under ambient pressure, which is in good agreement with the Slater-Pauling rule. MS values are found to be independent of pressure, which is a prerequisite for half-metals. The ab-initio electronic structure calculations predict half-metallicity for the alloy with a spin slitting energy of 0.31 eV. Importantly, this system shows a high current spin polarization value of 0.67±0.02, as deduced from the point contact Andreev reflection measurements. Linear dependence of electrical resistivity with temperature indicates the possibility of reasonably high spin polarization at elevated temperatures (~150 K) as well. All these suggest that CoFeCrAl is a promising material for the spintronic devices.

  16. Half-metallicity and optoelectronic properties of V-doped zincblende ZnS and CdS alloys

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    In this paper, spin-polarized density functional calculations on the structural, electronic, optical and magnetic properties of the zincblende structure of the Zn1-xVxS and Cd1-xVxS alloys at x = 0.25 in the ferromagnetic (FM) ordering has been investigated. The study is accomplished using the full-potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) self-consistent scheme of calculations. To incorporate the exchange correlation component in the total energy calculations of the crystal, Perdew-Burke and Ernzerhof (PBE) parameterization for the generalized gradient approximation (GGA) and GGA+U are employed. Basically, for both alloys, to address their structural properties, we calculated their equilibrium lattice constants, bulk moduli as well as pressure derivatives. In general, from the analysis of the obtained electronic band structure of these alloys, the half-metallic nature of Zn0.75V0.25S and nearly half-metallic nature of the Cd0.75V0.25S alloy are demonstrated. The plotted density of states (DOS) curves project spin-exchange splitting energy Δx(d) and Δx(pd) as generated by V-3d states. It has been clearly evident that the effective potential results for the spin-down case are more striking than for the spin-up case. In order to describe the magnetic behavior of these alloys, the exchange constants N0α (valence band) and N0β (conduction band) as well as the magnetic moment values are estimated. The calculated results of the magnetic moment show that the main source in the reduction of the local magnetic moment of V in the alloys in comparison with its free value is a p-d orbital hybridization and partial transfer to nonmagnetic sites of (Zn, S) and (Cd, S) in Zn0.75V0.25S and Cd0.75V0.25S alloys. In addition, a study concerning optical properties, such as the refractive index, reflectivity and absorption coefficients is performed to determine their potential for optical and optoelectronic devices.

  17. Structure, Magnetic, and Electrical Properties of Heusler-Type Fe3- x Co x Si Ferromagnetic Alloys

    NASA Astrophysics Data System (ADS)

    Raja, M. Manivel; Kamat, S. V.

    2015-10-01

    The effect of substitution of Co for Fe on structure, magnetic, and electrical resistivity of Heusler-type Fe3- x Co x Si (0 ≤ x ≤ 1) alloys was investigated using X-ray powder diffraction, 57Fe Mössbauer spectroscopy, magnetic, and electrical transport measurements. The results revealed that these alloys consist of ordered DO3 phase and some L21 phase up to x ≤ 0.5. However, for x > 0.5, the alloys consisted of L21 ordered phase and B2 disordered phase. The magnetization value was close to that predicted from Slater-Pauling rule for x ≥ 0.5 alloys. The Curie temperature increased from 832 K (559 °C) for x = 0 (Fe3Si) alloy to 1016 K (743 °C) for x = 1 (Fe2CoSi) alloy. Electrical transport studies revealed the presence of half-metallic behavior at low temperatures in x ≥ 0.5 alloys. No half-metallic behavior was observed for x = 0 and 0.25 alloys; however, a high resistivity with ferromagnetism was observed in these alloys, which is desirable for ferromagnetic metal/semiconductor spintronic devices.

  18. Modelling the phase diagram of magnetic shape memory Heusler alloys

    NASA Astrophysics Data System (ADS)

    Entel, P.; Buchelnikov, V. D.; Khovailo, V. V.; Zayak, A. T.; Adeagbo, W. A.; Gruner, M. E.; Herper, H. C.; Wassermann, E. F.

    2006-03-01

    We have modelled the phase diagram of magnetic shape memory alloys of the Heusler type by using the phenomenological Ginzburg-Landau theory. When fixing the parameters by realistic values taken from experiment we are able to reproduce most details of, for example, the phase diagram of Ni2+xMn1-xGa in the (T, x) plane. We present the results of ab initio calculations of the electronic and phonon properties of several ferromagnetic Heusler alloys, which allow one to characterize the structural changes associated with the martensitic instability leading to the modulated and tetragonal phases. From the ab initio investigations emerges a complex pattern of the interplay of magic valence electron per atom numbers (Hume-Rothery rules for magnetic ternary alloys), Fermi surface nesting and phonon instability. As the main result, we find that the driving force for structural transformations is considerably enhanced by the extremely low lying optical modes of Ni in the Ni-based Heusler alloys, which interfere with the acoustical modes enhancing phonon softening of the TA2 mode. In contrast, the ferromagnetic Co-based Heusler alloys show no tendency for phonon softening.

  19. Enhancement of spin polarization via Fermi level tuning in Co{sub 2}MnSn{sub 1−x}Sb{sub x} (x = 0, 0.25. 0.5, 0.75, 1) Heusler alloys

    SciTech Connect

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

    2014-04-24

    Full potential approach has been employed to tune Fermi level in Co{sub 2}MnSn{sub 1−x}Sb{sub x} (x = 0, 0.25, 0.5, 0.75, 1) Heulser alloys for enhancement of spin polarization and finding signature of half metallicity. Present density functional theory (DFT) based calculation indicates that stoichoimetric Heusler alloy, Co{sub 2}MnSn is not a half-metallic ferromagnet but the doping of Sb in it results in the shifting of E{sup F} in well-defined energy gap which leads the 100% spin polarization in the resultant alloys. The magnetism in present alloys is governed by localized moment on Mn atom mainly. The tuning of half-metallicity using doping can be proved as an ideal technique to search the new materials which can accomplish the need of spintronics.

  20. First-principles study of the Hf-based Heusler alloys: Hf2CoGa and Hf2CoIn

    NASA Astrophysics Data System (ADS)

    Hu, Yan; Zhang, Jian-Min

    2017-01-01

    The electronic structures and magnetic properties of the new Heusler alloys Hf2CoGa and Hf2CoIn have been studied by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). Both Hf2CoGa and Hf2CoIn Heusler alloys have the half-metallic character and completely (100%) spin polarization at the Fermi level (EF) and the indirect band gaps of 0.733 eV and 0.654 eV, respectively, in the minority spin channel. The total magnetic moments μt are all 2μB per formula unit, linearly scaled with the total number of valence electrons (Zt) by μt=Zt-18 and the atomic magnetic moments have localized character due to less affected by deformations. The origin of the indirect band gaps for these two new Heusler alloys is well understood. These two new Heusler alloys are the ideal candidates for spintronic devices.

  1. A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn2ZnMg inverse Heusler compound

    NASA Astrophysics Data System (ADS)

    Wang, Xiaotian; Cheng, Zhenxiang; Khenata, Rabah; Rozale, Habib; Wang, Jianli; Wang, Liying; Guo, Ruikang; Liu, Guodong

    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) Mn2ZnMg 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 Mn2ZnMg 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.

  2. Electronic structure and thermoelectric property of Co2YGe (Y=Mn, Fe) Heusler compounds: a first principle study

    NASA Astrophysics Data System (ADS)

    Joshi, Himanshu; Rai, D. P.; Sandeep; Thapa, R. K.

    2016-10-01

    The electronic and thermoelectric properties of Co2YGe (Y=Mn, Fe) Heusler compounds have been studied by first principle density functional theory and compared with the known experimental and theoretical results. Results of the density of states (DOS) and band structures shows the half-metallicity of the Heusler alloy Co2MnGe, whereas the Heusler alloy Co2FeGe fails to give half-metallicity when treated with GGA. The ZT value calculated for these materials is much below the benchmark value 1.

  3. Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si.

    PubMed

    Nedelkoski, Zlatko; Kepaptsoglou, Demie; Ghasemi, Arsham; Kuerbanjiang, Balati; Hasnip, Philip J; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M; Hirohata, Atsufumi; Lazarov, Vlado K

    2016-10-05

    By using first-principles calculations we show that the spin-polarization reverses its sign at atomically abrupt interfaces between the half-metallic Co2(Fe,Mn)(Al,Si) and Si(1 1 1). This unfavourable spin-electronic configuration at the Fermi-level can be completely removed by introducing a Si-Co-Si monolayer at the interface. In addition, this interfacial monolayer shifts the Fermi-level from the valence band edge close to the conduction band edge of Si. We show that such a layer is energetically favourable to exist at the interface. This was further confirmed by direct observations of CoSi2 nano-islands at the interface, by employing atomic resolution scanning transmission electron microscopy.

  4. Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si

    NASA Astrophysics Data System (ADS)

    Nedelkoski, Zlatko; Kepaptsoglou, Demie; Ghasemi, Arsham; Kuerbanjiang, Balati; Hasnip, Philip J.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hirohata, Atsufumi; Lazarov, Vlado K.

    2016-10-01

    By using first-principles calculations we show that the spin-polarization reverses its sign at atomically abrupt interfaces between the half-metallic Co2(Fe,Mn)(Al,Si) and Si(1 1 1). This unfavourable spin-electronic configuration at the Fermi-level can be completely removed by introducing a Si-Co-Si monolayer at the interface. In addition, this interfacial monolayer shifts the Fermi-level from the valence band edge close to the conduction band edge of Si. We show that such a layer is energetically favourable to exist at the interface. This was further confirmed by direct observations of CoSi2 nano-islands at the interface, by employing atomic resolution scanning transmission electron microscopy.

  5. The electronic structure and spin polarization of Co2Mn0.75(Gd, Eu)0.25Z (Z=Si, Ge, Ga, Al) quaternary Heusler alloys

    NASA Astrophysics Data System (ADS)

    Berri, Saadi

    2016-03-01

    A first-principles approach is used to study the electronic and magnetic properties of Co2Mn0.75(Gd, Eu)0.25Z(Z=Si, Ge, Ga, Al) quaternary Heusler alloys. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA-WC. At ambient conditions our calculated results of band structures reveal that for Co2Mn0.75(Gd, Eu)0.25Z(Z=Si, Ge) has a half-metallic (HM) band structure profile showing 100% spin polarization at the Fermi level. In contrast, Co2Mn0.75(Gd, Eu)0.25Z(Z=Ga, Al) alloys are found to be metallic. Finally, the half metallic compounds found in some structures of this series might be useful in spintronic devices.

  6. Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa

    NASA Astrophysics Data System (ADS)

    Al-zyadi, Jabbar M. Khalaf; Gao, G. Y.; Yao, Kai-Lun

    2015-03-01

    In this paper, we study the electronic structures, magnetic properties, and half-metallicity of the bulk and (001) surface of Heusler alloy NiCoMnGa. Our first-principles calculations exhibit that, within the generalized gradient approximation (GGA) of the electronic exchange-correlation functional, the quaternary Heusler alloy NiCoMnGa is a half-metallic ferromagnet at the equilibrium lattice constant of 5.795 Ǻ with a total spin magnetic moment of 5 μB per formula unit. The calculated total atomic magnetic moment follows the Slater-Pauling rule. At the same equilibrium lattice constant, the half-metallicity confirmed in the bulk NiCoMnGa, is destroyed at both MnGa- and NiCo-terminated (001) surfaces and subsurfaces. Based on the magnetic property calculations, the magnetic moments of Co, Mn, and Ga atoms at the NiCo- and MnGa-terminated surfaces increase with respect to the corresponding bulk values while the atomic magnetic moment of Ni at the NiCo-terminated surface decreases.

  7. Ferromagnetism and electronic structures of nonstoichiometric Heusler-alloy Fe3-xMnxSi Epilayers grown on Ge(111).

    PubMed

    Hamaya, K; Itoh, H; Nakatsuka, O; Ueda, K; Yamamoto, K; Itakura, M; Taniyama, T; Ono, T; Miyao, M

    2009-04-03

    For the study of ferromagnetic materials which are compatible with group-IV semiconductor spintronics, we demonstrate control of the ferromagnetic properties of Heusler-alloy Fe3-xMnxSi epitaxially grown on Ge(111) by tuning the Mn composition x. Interestingly, we obtain L2(1)-ordered structures even for nonstoichiometric atomic compositions. The Curie temperature of the epilayers with x approximately 0.6 exceeds 300 K. Theoretical calculations indicate that the electronic structures of the nonstoichiometric Fe3-xMnxSi alloys become half-metallic for 0.75 < or = x < or = 1.5. We discuss the possibility of room-temperature ferromagnetic Fe(3-x)Mn(x)Si/Ge epilayers with high spin polarization.

  8. The structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn

    NASA Astrophysics Data System (ADS)

    Yan, Peng-Li; Zhang, Jian-Min; Xu, Ke-Wei

    2016-04-01

    Employing the first-principles calculations, we have investigated the structural, electronic and magnetic properties of quaternary Heusler alloy TiZrCoIn. The TiZrCoIn alloy with type (I) configuration is predicted to be half-metallic ferromagnet at its equilibrium lattice constant 6.525 Å with an indirect band gap of 0.930 eV in minority spin channel. The total magnetic moment is 2 μB/f.u., following the Slater-Pauling rule μt=Zt-18. Moreover, the negative formation energy indicates the thermodynamical stability of this alloy. The band gap of minority spin channel is determined by the bonding (t2g) and antibonding (t1u) states created from the hybridizations of the d states of transition metal atoms Ti, Zr and Co. In addition, the HM, character is kept as hydrostatic strain ranged from -10% to 7.6% and tetragonal strain ranged from -19% to 27%.

  9. Half-metallic graphene nanoribbons.

    PubMed

    Son, Young-Woo; Cohen, Marvin L; Louie, Steven G

    2006-11-16

    Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating nature for electrons with the other. Such asymmetric electronic states for the different spins have been predicted for some ferromagnetic metals--for example, the Heusler compounds--and were first observed in a manganese perovskite. In view of the potential for use of this property in realizing spin-based electronics, substantial efforts have been made to search for half-metallic materials. However, organic materials have hardly been investigated in this context even though carbon-based nanostructures hold significant promise for future electronic devices. Here we predict half-metallicity in nanometre-scale graphene ribbons by using first-principles calculations. We show that this phenomenon is realizable if in-plane homogeneous electric fields are applied across the zigzag-shaped edges of the graphene nanoribbons, and that their magnetic properties can be controlled by the external electric fields. The results are not only of scientific interest in the interplay between electric fields and electronic spin degree of freedom in solids but may also open a new path to explore spintronics at the nanometre scale, based on graphene.

  10. Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

    NASA Astrophysics Data System (ADS)

    Djaafri, T.; Djaafri, A.; Elias, A.; Murtaza, G.; Khenata, R.; R., Ahmed; Bin Omran, S.; Rached, D.

    2014-08-01

    First-principles spin-polarized density functional theory (DFT) investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential (FP) linearized (L) augmented plane wave plus a local orbital (APW + lo) computational approach framed within DFT. The generalized gradient approximation (GGA) parameterized by Perdew, Burke, and Ernzerhof (PBE) is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal (TM) atoms (Co, Ru) and lower valent TM atoms of (Mn) is observed. Furthermore, total and partial density of states (PDOS) of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metallicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 μB and 3 μB per unit cell for RuMnTe, nicely follow the rule μtot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.

  11. Spin gapless semiconducting behavior in equiatomic quaternary CoFeMnSi Heusler alloy

    NASA Astrophysics Data System (ADS)

    Bainsla, Lakhan; Mallick, A. I.; Raja, M. Manivel; Nigam, A. K.; Varaprasad, B. S. D. Ch. S.; Takahashi, Y. K.; Alam, Aftab; Suresh, K. G.; Hono, K.

    2015-03-01

    In this paper, we report the signature of spin gapless semiconductor (SGS) in CoFeMnSi that belongs to the Heusler family. SGS is a new class of magnetic semiconductors which have a band gap for one spin subband and zero band gap for the other, and thus are useful for tunable spin transport based applications. We show various experimental evidences for SGS behavior in CoFeMnSi by carefully carrying out the transport and spin-polarization measurements. SGS behavior is also confirmed by first-principles band-structure calculations. The most stable configuration obtained by the theoretical calculation is verified by experiment. The alloy is found to crystallize in the cubic Heusler structure (LiMgPdSn type) with some amount of disorder and has a saturation magnetization of 3.7 μB/f .u . and Curie temperature of ˜620 K. The saturation magnetization is found to follow the Slater-Pauling behavior, one of the prerequisites for SGS. Nearly-temperature-independent carrier concentration and electrical conductivity are observed from 5 to 300 K. An anomalous Hall coefficient of 162 S/cm is obtained at 5 K. Point contact Andreev reflection data have yielded the current spin-polarization value of 0.64, which is found to be robust against the structural disorder. All these properties strongly suggest SGS nature of the alloy, which is quite promising for the spintronic applications such as spin injection as it can bridge the gap between the contrasting behaviors of half-metallic ferromagnets and semiconductors.

  12. Room-temperature magnetic topological Weyl fermion and nodal line semimetal states in half-metallic Heusler Co2TiX (X=Si, Ge, or Sn)

    PubMed Central

    Chang, Guoqing; Xu, Su-Yang; Zheng, Hao; Singh, Bahadur; Hsu, Chuang-Han; Bian, Guang; Alidoust, Nasser; Belopolski, Ilya; Sanchez, Daniel S.; Zhang, Songtian; Lin, Hsin; Hasan, M. Zahid

    2016-01-01

    Topological semimetals (TSMs) including Weyl semimetals and nodal-line semimetals are expected to open the next frontier of condensed matter and materials science. Although the first inversion breaking Weyl semimetal was recently discovered in TaAs, its magnetic counterparts, i.e., the time-reversal breaking Weyl and nodal line semimetals, remain elusive. They are predicted to exhibit exotic properties distinct from the inversion breaking TSMs including TaAs. In this paper, we identify the magnetic topological semimetal states in the ferromagnetic half-metal compounds Co2TiX (X = Si, Ge, or Sn) with Curie temperatures higher than 350 K. Our first-principles band structure calculations show that, in the absence of spin-orbit coupling, Co2TiX features three topological nodal lines. The inclusion of spin-orbit coupling gives rise to Weyl nodes, whose momentum space locations can be controlled as a function of the magnetization direction. Our results not only open the door for the experimental realization of topological semimetal states in magnetic materials at room temperature, but also suggest potential applications such as unusual anomalous Hall effect in engineered monolayers of the Co2TiX compounds at high temperature. PMID:27974837

  13. Room-temperature magnetic topological Weyl fermion and nodal line semimetal states in half-metallic Heusler Co2TiX (X=Si, Ge, or Sn)

    NASA Astrophysics Data System (ADS)

    Chang, Guoqing; Xu, Su-Yang; Zheng, Hao; Singh, Bahadur; Hsu, Chuang-Han; Bian, Guang; Alidoust, Nasser; Belopolski, Ilya; Sanchez, Daniel S.; Zhang, Songtian; Lin, Hsin; Hasan, M. Zahid

    2016-12-01

    Topological semimetals (TSMs) including Weyl semimetals and nodal-line semimetals are expected to open the next frontier of condensed matter and materials science. Although the first inversion breaking Weyl semimetal was recently discovered in TaAs, its magnetic counterparts, i.e., the time-reversal breaking Weyl and nodal line semimetals, remain elusive. They are predicted to exhibit exotic properties distinct from the inversion breaking TSMs including TaAs. In this paper, we identify the magnetic topological semimetal states in the ferromagnetic half-metal compounds Co2TiX (X = Si, Ge, or Sn) with Curie temperatures higher than 350 K. Our first-principles band structure calculations show that, in the absence of spin-orbit coupling, Co2TiX features three topological nodal lines. The inclusion of spin-orbit coupling gives rise to Weyl nodes, whose momentum space locations can be controlled as a function of the magnetization direction. Our results not only open the door for the experimental realization of topological semimetal states in magnetic materials at room temperature, but also suggest potential applications such as unusual anomalous Hall effect in engineered monolayers of the Co2TiX compounds at high temperature.

  14. Room-temperature magnetic topological Weyl fermion and nodal line semimetal states in half-metallic Heusler Co2TiX (X=Si, Ge, or Sn).

    PubMed

    Chang, Guoqing; Xu, Su-Yang; Zheng, Hao; Singh, Bahadur; Hsu, Chuang-Han; Bian, Guang; Alidoust, Nasser; Belopolski, Ilya; Sanchez, Daniel S; Zhang, Songtian; Lin, Hsin; Hasan, M Zahid

    2016-12-15

    Topological semimetals (TSMs) including Weyl semimetals and nodal-line semimetals are expected to open the next frontier of condensed matter and materials science. Although the first inversion breaking Weyl semimetal was recently discovered in TaAs, its magnetic counterparts, i.e., the time-reversal breaking Weyl and nodal line semimetals, remain elusive. They are predicted to exhibit exotic properties distinct from the inversion breaking TSMs including TaAs. In this paper, we identify the magnetic topological semimetal states in the ferromagnetic half-metal compounds Co2TiX (X = Si, Ge, or Sn) with Curie temperatures higher than 350 K. Our first-principles band structure calculations show that, in the absence of spin-orbit coupling, Co2TiX features three topological nodal lines. The inclusion of spin-orbit coupling gives rise to Weyl nodes, whose momentum space locations can be controlled as a function of the magnetization direction. Our results not only open the door for the experimental realization of topological semimetal states in magnetic materials at room temperature, but also suggest potential applications such as unusual anomalous Hall effect in engineered monolayers of the Co2TiX compounds at high temperature.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

    The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L21 structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures (TC) significantly above room temperature. The measured TC for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μB/f.u. and 2.78 μB/f.u., respectively, which are close to the theoretically predicted value of 3 μB/f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

  16. First-principles study of new series of quaternary Heusler alloys CsSrCZ (Z=Si, Ge, Sn, P, As, and Sb)

    NASA Astrophysics Data System (ADS)

    Bouabça, A.; Rozale, H.; Amar, A.; Wang, X. T.; Sayade, A.; Chahed, A.

    2016-12-01

    The structural, electronic, magnetic, and thermal properties of new quaternary Heusler alloys CsSrCZ (Z=Si, Ge, Sn, P, As, and Sb) were investigated using the full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson as the exchange correlation. The results showed that all Heusler compounds were stable in Type (I) structure. The CsSrCZ (Z=Si, Ge, Sn) compounds had a nearly HM characteristic, and CsSrCZ (Z=P, As, Sb) compounds were true half-metallic (HM) ferromagnets. The strong spin polarization of p orbital for C, Si, Ge, Sn, P, As, and Sb atoms is found to be the origin of ferromagnetic. The half-metallicity is preserved up to a lattice contraction of 3.45%, 1.69%, 1.69%, 7.16%, 7.16%, and 11.2% for all six quaternary Heusler compounds. We also investigated the thermal effects using the quasi-harmonic Debye model.

  17. Fabrication of highly ordered Co2Fe0.4Mn0.6Si Heusler alloy films on Si substrates

    NASA Astrophysics Data System (ADS)

    Koike, Takeo; Oogane, Mikihiko; Ono, Atsuo; Ando, Yasuo

    2016-08-01

    The structural and magnetic properties of Si(100)/MgO/Co2Fe0.4Mn0.6Si (CFMS) Heusler alloy thin films were systematically investigated. Highly B2-ordered CFMS Heusler films with an ordering parameter of ca. 70-80% were obtained by both the insertion of a very thin Mg layer into the Si/MgO interfaces to prevent oxidation of the Si surface and the optimization of the annealing temperature for the CFMS films. The prepared CFMS films exhibited high magnetization close to that of the CFMS bulk. Such highly B2-ordered CFMS films are very useful for realizing high spin injection efficiency in Si because of the half-metallicity of the CFMS films.

  18. Lattice dynamics of Ni-Mn-Al Heusler alloys

    SciTech Connect

    Moya, Xavier; Manosa, Lluis; Planes, A.; Krenke, T.; Acet, Mehmet; Wassermann, E. F.; Morin, M.; Garlea, Vasile O; Lograsso, Tom; Zarestky, Jerel L.

    2008-01-01

    We have studied the lattice dynamics of a Ni54Mn23Al23 (at.%) Heusler single-crystalline alloy by means of neutron scattering and ultrasonic techniques. Results show the existence of a number of precursor phenomena. We have found an anomaly (dip) in the low TA2 phonon branch at the wave number 0.33 (in reciprocal lattice units) that becomes more pronounced (phonon softening) with decreasing temperature. We have also observed softening of the associated shear elastic constant (C ) with decreasing temperature. Ultrasonic measurements under applied magnetic field, both isothermally and varying the temperature show that the values of elastic constants depend on magnetic order thus evidencing magnetoelastic coupling.

  19. Fully epitaxial C1b-type NiMnSb half-Heusler alloy films for current-perpendicular-to-plane giant magnetoresistance devices with a Ag spacer.

    PubMed

    Wen, Zhenchao; Kubota, Takahide; Yamamoto, Tatsuya; Takanashi, Koki

    2015-12-17

    Remarkable magnetic and spin-dependent transport properties arise from well-designed spintronic materials and heterostructures. Half-metallic Heusler alloys with high spin polarization exhibit properties that are particularly advantageous for the development of high-performance spintronic devices. Here, we report fully (001)-epitaxial growth of a high-quality half-metallic NiMnSb half-Heusler alloy films, and their application to current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices with Ag spacer layers. Fully (001)-oriented NiMnSb epitaxial films with very flat surface and high magnetization were prepared on Cr/Ag-buffered MgO(001) single crystalline substrates by changing the substrate temperature. Epitaxial CPP-GMR devices using the NiMnSb films and a Ag spacer were fabricated, and room-temperature (RT) CPP-GMR ratios for the C1b-type half-Heusler alloy were determined for the first time. A CPP-GMR ratio of 8% (21%) at RT (4.2 K) was achieved in the fully epitaxial NiMnSb/Ag/NiMnSb structures. Furthermore, negative anisotropic magnetoresistance (AMR) ratio and small discrepancy of the AMR amplitudes between RT and 10 K were observed in a single epitaxial NiMnSb film, indicating robust bulk half metallicity against thermal fluctuation in the half-Heusler compound. The modest CPP-GMR ratios could be attributed to interface effects between NiMnSb and Ag. This work provides a pathway for engineering a new class of ordered alloy materials with particular emphasis on spintronics.

  20. Fully epitaxial C1b-type NiMnSb half-Heusler alloy films for current-perpendicular-to-plane giant magnetoresistance devices with a Ag spacer

    PubMed Central

    Wen, Zhenchao; Kubota, Takahide; Yamamoto, Tatsuya; Takanashi, Koki

    2015-01-01

    Remarkable magnetic and spin-dependent transport properties arise from well-designed spintronic materials and heterostructures. Half-metallic Heusler alloys with high spin polarization exhibit properties that are particularly advantageous for the development of high-performance spintronic devices. Here, we report fully (001)-epitaxial growth of a high-quality half-metallic NiMnSb half-Heusler alloy films, and their application to current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices with Ag spacer layers. Fully (001)-oriented NiMnSb epitaxial films with very flat surface and high magnetization were prepared on Cr/Ag-buffered MgO(001) single crystalline substrates by changing the substrate temperature. Epitaxial CPP-GMR devices using the NiMnSb films and a Ag spacer were fabricated, and room-temperature (RT) CPP-GMR ratios for the C1b-type half-Heusler alloy were determined for the first time. A CPP-GMR ratio of 8% (21%) at RT (4.2 K) was achieved in the fully epitaxial NiMnSb/Ag/NiMnSb structures. Furthermore, negative anisotropic magnetoresistance (AMR) ratio and small discrepancy of the AMR amplitudes between RT and 10 K were observed in a single epitaxial NiMnSb film, indicating robust bulk half metallicity against thermal fluctuation in the half-Heusler compound. The modest CPP-GMR ratios could be attributed to interface effects between NiMnSb and Ag. This work provides a pathway for engineering a new class of ordered alloy materials with particular emphasis on spintronics. PMID:26672482

  1. Fermi surface studies of Co-based Heusler alloys: Ab-initio study

    NASA Astrophysics Data System (ADS)

    Ram, Swetarekha; Kanchana, V.

    2013-02-01

    The electronic, Fermi surface (FS) and magnetic properties of ferromagnetic Heusler alloys Co2XY (X = Cr, Mn, Fe; Y=Al, Ga) have been investigated by means of first principles calculation. Out of these compounds, Co2CrAl is found to be perfectly half-metallic (HM) at ambient. Under pressure HM to nearly HM (NHM) transition is observed around 75 GPa for Co2CrAl and NHM to HM transition is observed around 40 GPa and 18 GPa for Co2CrGa and Co2MnAl, respectively, while no transition is observed for other compounds under study and is also analyzed from the FS studies. The states at the Fermi level in the majority spin are strongly hybridized Co-d and X-d like states. The majority band FS topology change is observed under pressure for the compounds where we observe a transition, while the minority band FS remain unaltered under pressure for all compounds except in Co2FeGa, where we observed an electron sheet at X point instead of hole pocket at Γ point.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  3. The defect-induced changes of the electronic and magnetic properties in the inverse Heusler alloy Ti{sub 2}CoAl

    SciTech Connect

    Chen, Ying; Wu, Bo; Yuan, Hongkuan; Feng, Yu; Chen, Hong

    2015-01-15

    The first-principles calculations are performed to investigate the effect of swap, antisite and vacancy defects of three classes on the electronic and magnetic properties in the inverse Heusler alloy Ti{sub 2}CoAl of half-metallicity. Our calculations reveal that Ti(A/B)–Co and Co–Al swaps, Ti(A/B) and Al vacancy defects as well as Co{sub Ti(A)/Al} and Al{sub Ti(A)/Ti(B)} antisite defects are likely to form in a concentration as high as 12.5%. Among them, Co{sub Ti(A)} antisite is detected to be the most probable defect. It is shown that the spin polarizations of Ti{sub 2}CoAl are considerably reduced by the Ti(A/B)–Co swap and Ti(B)/Al vacancy defects, while a quite high spin polarization around 95% is observed in Co–Al swap as well as Ti(A) vacancy. Remarkably, all the likely antisite defects almost retain the half-metallic character in a concentration of 12.5% even if they have the possibility to form. However, induced by antisites, the Fermi levels shift to the edge of band gap with small peaks arising just above the Fermi level, which may destroy the half-metallicity by spin-flip excitation. - Graphical abstract: The spin polarization and formation energy of various possible defects in inverse Heusler alloy Ti{sub 2}CoAl. The triangle, star and square represent the swap, antisite and vacancy defects, respectively. - Highlights: • The swap, antisite, and vacancy defects are studied in half-metallic Ti{sub 2}CoAl. • The Co{sub Ti(A)} antisite is the most probable among the studied defects. • The antisite defects almost retain the half-metallicity. • Most of swap and vacancy defects have degraded the half-metallicity. • High spin polarizations are detected in Co–Al swap and Ti(A) vacancy defects.

  4. Variation of magnetism and half-metallicity in Ru{sub 2}VSi with lattice expansion

    SciTech Connect

    Bhat, Idris Hamid; Gupta, Dinesh C.

    2015-06-24

    Full-potential linearized augmented plane wave method has been employed to investigate the electronic and magnetic properties of Ru{sub 2}VSi Heusler alloy at optimized lattice parameter and in expanded lattice. Present computations predict that Ru{sub 2}VSi has a ferromagnetic ground state with an optimized lattice constant 5.952 Å. The compound in ambient conditions was found to have metallic character. However, increased value of lattice parameter induces 100% spin-polarization in the material at Fermi energy. Further, the band gap tends to increase and the material behaves as pure half-metallic at an increased value of lattice constant.

  5. Investigation of half-metallicity of GeKMg and SnKMg by Using mBJ potential method

    NASA Astrophysics Data System (ADS)

    Malsawmtluanga, T.; Vanlalruata, Benjamin; Thapa, R. K.

    2016-10-01

    The electronic structures, magnetic properties and half-metallicity of GeKMg and SnKMg half- Heusler compounds have been investigated by the first- principles calculations based on the density functional theory. The spin-polarized calculations using full-potential linearized augmented plane-wave (FP-LAPW) method was utilized for the study of the compounds. The modified Becke-Johnson (mBJ) exchange potential was employed for a better description of the half metallic response of the two compounds. We have found that GeKMg and SnKMg alloys are half-metallic ferromagnets with the magnetic moment of 1 μB per formula unit at equilibrium lattice constant.

  6. Phase stability, band gap, and electronic and magnetic properties of quaternary heusler alloys FeMnScZ (Z = Al, Ga, In)

    NASA Astrophysics Data System (ADS)

    Gao, Y. C.; Zhang, Y.; Wang, X. T.

    2015-03-01

    By using the first-principles calculations, we have systematically investigated the phase stability, band gap, and electronic structures and magnetic properties of quaternary Heusler alloys FeMnScZ (Z = Al, Ga, In). We found that FeMnScZ (Z = Al, Ga, In) alloys are half-metallic ferrimagnets at their equilibrium lattice constants and retain a high spin polarization over a quite wide range of lattice distortions. The half-metallic band gap in the FeMnScZ (Z = Al, Ga, In) alloys arises from t 1u- t 2g splitting but not e u- t 1u splitting. The total magnetic moments are 3 µB per unit cell for FeMnScZ (Z = Al, Ga, In) alloys, following the Slater-Pauling rule with the total number of valence electrons minus 18 rather than 24. Moreover, all of these alloys have a negative formation energy, which implies that they can be synthesized experimentally.

  7. Electronic, structural, and magnetic properties of the quaternary Heusler alloy NiCoMnZ (Z=Al, Ge, and Sn)

    NASA Astrophysics Data System (ADS)

    Halder, Madhumita; Mukadam, M. D.; Suresh, K. G.; Yusuf, S. M.

    2015-03-01

    The electronic, magnetic, and structural properties of the Heusler alloys NiCoMnZ (Z=Al, Ge, and Sn) have been investigated both theoretically and experimentally. NiCoMnGe and NiCoMnSn have ordered cubic Heusler structure (with a possible disorder between Ni and Co), while NiCoMnAl has a B2 type disordered Heusler structure with random occupancy between Mn and Al atom at their crystallographic sites. Electronic structure calculation shows that NiCoMnGe and NiCoMnSn are normal ferromagnets, whereas NiCoMnAl is nearly half metallic (~100% spin polarization) in nature with its magnetic moment close to an integer value following the Slater-Pauling rule. Ab-initio calculations show ~56% and ~60% spin polarization for NiCoMnGe and NiCoMnSn, respectively. Magnetization measurements show all the three compounds have a high Curie temperature (>583 K).

  8. PREFACE: Half Metallic Ferromagnets

    NASA Astrophysics Data System (ADS)

    Dowben, Peter

    2007-08-01

    Since its introduction by de Groot and colleagues in the early 1980s [1], the concept of half metallic ferromagnetism has attracted great interest. Idealized, half-metals have only one spin channel for conduction: the spin-polarized band structure exhibits metallic behavior for one spin channel, while the other spin band structure exhibits a gap at the Fermi level. Due to the gap for one spin direction, the density of states at the Fermi level has, theoretically, 100 & spin polarization. This gap in the density of states in one spin at the Fermi level, for example ↓ so N↓ (EF) = 0, also causes the resistance of that channel to go to infinity. At zero or low temperatures, the nonquasiparticle density of states (electron correlation effects), magnons and spin disorder reduce the polarization from the idealized 100 & polarization. At higher temperatures magnon-phonon coupling and irreversible compositional changes affect polarization further. Strategies for assessing and reducing the effects of finite temperatures on the polarization are now gaining attention. The controversies surrounding the polarization stability of half metallic ferromagnets are not, however, limited to the consideration of finite temperature effects alone. While many novel half metallic materials have been predicted, materials fabrication can be challenging. Defects, surface and interface segregation, and structural stability can lead to profound decreases in polarization, but can also suppress long period magnons. There is a 'delicate balance of energies required to obtain half metallic behaviour: to avoid spin flip scattering, tiny adjustments in atomic positions might occur so that a gap opens up in the other spin channel' [2]. When considering 'spintronics' devices, a common alibi for the study of half metallic systems, surfaces and interfaces become important. Free enthalpy differences between the surface and the bulk will lead to spin minority surface and interface states, as well as

  9. Enhancement of ferromagnetism by Cr doping in Ni-Mn-Cr-Sb Heusler alloys

    NASA Astrophysics Data System (ADS)

    Khan, Mahmud; Dubenko, Igor; Stadler, Shane; Jung, J.; Stoyko, S. S.; Mar, Arthur; Quetz, Abdiel; Samanta, Tapas; Ali, Naushad; Chow, K. H.

    2013-03-01

    A series of Mn rich Ni50Mn37-xCrxSb13 Heusler alloys have been investigated by dc magnetization and electrical resistivity measurements. Due to the weakening of the Ni-Mn hybridization, the martensitic transition shifts to lower temperatures with increasing Cr concentration, while the saturation magnetization at 5 K increases. The magnetoresistance and exchange bias properties are dramatically suppressed with increasing Cr concentration. The observed behaviors suggest that substitution of Cr for Mn in Ni50Mn37-xCrxSb13 Heusler alloys not only destabilizes the martensitic phase but also enhances ferromagnetism in the system. The possible mechanisms responsible for the observed behavior are discussed.

  10. Martensitic transformation and phase diagram in ternary Co-V-Ga Heusler alloys

    NASA Astrophysics Data System (ADS)

    Xu, Xiao; Nagashima, Akihide; Nagasako, Makoto; Omori, Toshihiro; Kanomata, Takeshi; Kainuma, Ryosuke

    2017-03-01

    We report the martensitic transformation behavior in Co-V-Ga Heusler alloys. Thermoanalysis and thermomagnetization measurements were conducted to observe the martensitic transformation. By using a transmission electron microscope and an in situ X-ray diffractometer, martensitic transformation was found to occur from the L21 Heusler parent phase to the D022 martensite phase. Phase diagrams were determined for two pseudo-binary sections where martensitic transformation was detected. Magnetic properties, including the Curie temperatures and spontaneous magnetization of the parent phase, were also investigated. The magnetic properties showing behaviors different from those of NiMn-based alloys were found.

  11. Half-Heusler Alloys for Efficient Thermoelectric Power Conversion

    NASA Astrophysics Data System (ADS)

    Chen, Long; Zeng, Xiaoyu; Tritt, Terry M.; Poon, S. Joseph

    2016-11-01

    Half-Heusler (HH) phases (space group F43m, Clb) are increasingly gaining attention as promising thermoelectric materials in view of their thermal stability and environmental benignity as well as efficient power output. Until recently, the verifiable dimensionless figure of merit ( ZT) of HH phases has remained moderate near 1, which limits the power conversion efficiency of these materials. We report herein ZT ˜ 1.3 in n-type (Hf,Zr)NiSn alloys near 850 K developed through elemental substitution and simultaneous embedment of nanoparticles in the HH matrix, obtained by annealing the samples close to their melting temperatures. Introduction of mass fluctuation and scattering centers play a key role in the high ZT measured, as shown by the reduction of thermal conductivity and increase of thermopower. Based on computation, the power conversion efficiency of a n-p couple module based on the new n-type (Hf,Zr,Ti)NiSn particles-in-matrix composite and recently reported high- ZT p-type HH phases is expected to reach 13%, comparable to that of state-of-the-art materials, but with the mentioned additional materials and environmental attributes. Since the high efficiency is obtained without tuning the microstructure of the HH phases, it leaves room for further optimization.

  12. Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Wang, Zhijun; Vergniory, M. G.; Kushwaha, S.; Hirschberger, Max; Chulkov, E. V.; Ernst, A.; Ong, N. P.; Cava, Robert J.; Bernevig, B. Andrei

    2016-12-01

    Weyl fermions have recently been observed in several time-reversal-invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most discovered Weyl materials possess a substantial number of Weyl nodes close to the Fermi level that give rise to complicated transport properties. Here we predict, for the first time, a new family of Weyl systems defined by broken time-reversal symmetry, namely, Co-based magnetic Heusler materials X Co2Z (X =IVB or VB; Z =IVA or IIIA). To search for Weyl fermions in the centrosymmetric magnetic systems, we recall an easy and practical inversion invariant, which has been calculated to be -1 , guaranteeing the existence of an odd number of pairs of Weyl fermions. These materials exhibit, when alloyed, only two Weyl nodes at the Fermi level—the minimum number possible in a condensed matter system. The Weyl nodes are protected by the rotational symmetry along the magnetic axis and separated by a large distance (of order 2 π ) in the Brillouin zone. The corresponding Fermi arcs have been calculated as well. This discovery provides a realistic and promising platform for manipulating and studying the magnetic Weyl physics in experiments.

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

    NASA Astrophysics Data System (ADS)

    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.

  14. Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

    NASA Astrophysics Data System (ADS)

    Enamullah; Venkateswara, Y.; Gupta, Sachin; Varma, Manoj Raama; Singh, Prashant; Suresh, K. G.; Alam, Aftab

    2015-12-01

    We present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μB , 866 K and 0.9 μB , 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y -type structure while CMCA has L 21 disordered structure. The antisite disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.

  15. Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

    SciTech Connect

    Enamullah, .; Venkateswara, Y.; Gupta, Sachin; Varma, Manoj Raama; Singh, Prashant; Suresh, K. G.; Alam, Aftab

    2015-12-10

    In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μB, 866 K and 0.9 μB, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L21 disordered structure. The antisite disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.

  16. Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

    DOE PAGES

    Enamullah, .; Venkateswara, Y.; Gupta, Sachin; ...

    2015-12-10

    In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μB, 866 K and 0.9 μB, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L21 disordered structure. The antisite disorder adds amore » somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.« less

  17. Spin polarization ratios of resistivity and density of states estimated from anisotropic magnetoresistance ratio for nearly half-metallic ferromagnets

    NASA Astrophysics Data System (ADS)

    Kokado, Satoshi; Sakuraba, Yuya; Tsunoda, Masakiyo

    2016-10-01

    We derive a simple relational expression between the spin polarization ratio of resistivity, Pρ, and the anisotropic magnetoresistance ratio Δρ/ρ, and that between the spin polarization ratio of the density of states at the Fermi energy, PDOS, and Δρ/ρ for nearly half-metallic ferromagnets. We find that Pρ and PDOS increase with increasing |Δρ/ρ| from 0 to a maximum value. In addition, we roughly estimate Pρ and PDOS for a Co2FeGa0.5Ge0.5 Heusler alloy by substituting its experimentally observed Δρ/ρ into the respective expressions.

  18. Structural and magnetic properties of Co 2CrAl Heusler alloys prepared by mechanical alloying

    NASA Astrophysics Data System (ADS)

    Hakimi, M.; Kameli, P.; Salamati, H.

    2010-11-01

    Mechanical alloying has been used to produce nanocrystalline samples of Co 2CrAl Heusler alloys. The samples were characterized by using different methods. The results indicate that, it is possible to produce L2 1-Co 2CrAl powders after 15 h of ball-milling. The grain size of 15 h ball milled L2 1-Co 2CrAl Heusler phase, calculated by analyzing the XRD peak broadening using Williamson and Hall approach was 14 nm. The estimated magnetic moment per formula unit is ˜2 μ B. The obtained magnetic moment is significantly smaller than the theoretical value of 2.96 μ B for L2 1 structure. It seems that an atomic disorder from the crystalline L2 1-type ordered state and two-phase separation depresses the ferromagnetic ordering in alloy. Also, the effect of annealing on the structural and magnetic properties of ball milled powders was investigated. Two structures were identified for annealed sample, namely L2 1 and B2. The obtained value for magnetic moment of annealed sample is smaller than the as-milled sample due to the presence of disordered B2 phase and improvement of phase separation.

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

    NASA Astrophysics Data System (ADS)

    Rasool, Muhammad Nasir; Hussain, Altaf; Javed, Athar; Khan, Muhammad Azhar

    2017-03-01

    Spin polarized structural, electronic, magnetic and bonding properties of ScFeCrT (T=Si, Ge) Heusler alloys are studied by employing density functional theory. The total energy calculation (for a static lattice) shows that both alloys are structurally stable in ferromagnetic phase with compressibility CScFeCrSi>CScFeCrGe. The electronic and band structure analysis show that the ScFeCrT alloys exhibit half-metallic ferromagnetic (HMF) behaviour for spin ↑ channel while semiconducting behaviour in spin ↓ channel. Both alloys exhibit total magnetic moment, MTotal=3.0 μB/cell obeying the Slater Pauling rule, MSPR=(Nv -18)μB. For ScFeCrSi and ScFeCrGe alloys, the charge density and interatomic bonding character show highly covalent and polar covalent character, respectively. For both alloys, 100% spin polarization (for spin ↑ state) is expected which is an indication of their suitability for applications in spintronic devices.

  20. Epitaxial growth of Heusler alloy Co{sub 2}MnSi/MgO heterostructures on Ge(001) substrates

    SciTech Connect

    Li Guifang; Taira, Tomoyuki; Matsuda, Ken-ichi; Arita, Masashi; Uemura, Tetsuya; Yamamoto, Masafumi

    2011-06-27

    We prepared Heusler alloy Co{sub 2}MnSi/MgO heterostructures on single-crystal Ge(001) substrates through magnetron sputtering for Co{sub 2}MnSi and electron beam evaporation for MgO as a promising candidate for future generation spin-based functional devices. Structural investigations showed that the Co{sub 2}MnSi/MgO heterostructure was grown epitaxially on a Ge(001) substrate with extremely smooth and abrupt interfaces and showed the L2{sub 1} structure for the Co{sub 2}MnSi film. Furthermore, a sufficiently high saturation magnetization ({mu}{sub s}) value of 5.1 {mu}{sub B}/f.u. at 10 K, which is close to the theoretically predicted {mu}{sub s} of 5.0 {mu}{sub B}/f.u. for half-metallic Co{sub 2}MnSi, was obtained for prepared Co{sub 2}MnSi films.

  1. Half-metallicity in highly L21-ordered CoFeCrAl thin films

    NASA Astrophysics Data System (ADS)

    Jin, Y.; Kharel, P.; Valloppilly, S. R.; Li, X.-Z.; Kim, D. R.; Zhao, G. J.; Chen, T. Y.; Choudhary, R.; Kashyap, A.; Skomski, R.; Sellmyer, D. J.

    2016-10-01

    The structural, magnetic, and electron-transport properties of Heusler-ordered CoFeCrAl thin films are investigated experimentally and theoretically. The films, sputtered onto MgO and having thicknesses of about 100 nm, exhibit virtually perfect single-crystalline epitaxy and a high degree of L21 chemical order. X-ray diffraction and transmission-electron microscopy show that the structure of the films is essentially of the L21 Heusler type. The films are ferrimagnetic, with a Curie temperature of about 390 K, and a net moment of 2 μB per formula unit. The room temperature resistivity is 175 μΩ cm; the carrier concentration and mobility determined from the low temperature (5 K) measurement are 1.2 × 1018 cm-3 and 33 cm2/V s, respectively. In contrast to the well-investigated Heusler alloys such as Co2(Cr1-xFex)Al, the CoFeCrAl system exhibits two main types of weak residual A2 disorder, namely, Co-Cr disorder and Fe-Cr disorder, the latter conserving half-metallicity. Point-contact Andreev reflection yields a lower bound for the spin polarization, 68% at 1.85 K, but our structural and magnetization analyses suggest that the spin polarization at the Fermi level is probably higher than 90%. The high resistivity, spin polarization, and Curie temperature are encouraging in the context of spin electronics.

  2. Bulk and surface half-metallicity: The case of D0{sub 3}-type Mn{sub 3}Ge

    SciTech Connect

    Liu, Hao; Gao, G. Y. Hu, Lei; Ni, Yun; Zu, Fengxia; Zhu, Sicong; Wang, Shuling; Yao, K. L.

    2014-01-21

    Motivated by the experimental realization of D0{sub 22}-type Mn{sub 3}Ge (001) films [Kurt et al. Appl. Phys. Lett. 101, 132410 (2012)] and the structural stability of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge [Zhang et al. J. Phys.: Condens. Matter 25, 206006 (2013)], we use the first-principles calculations based on the full potential linearized augmented plane-wave method to investigate the electronic and magnetic properties of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge and its (001) surface. We show that bulk D0{sub 3}-Mn{sub 3}Ge is a half-metallic ferromagnet with the minority-spin energy gap of 0.52 eV and the magnetic moment of 1.00 μ{sub B} per formula unit. The bulk half-metallicity is preserved at the pure Mn-terminated (001) surface due to the large exchange split, but the MnGe-terminated (001) surface destroys the bulk half-metallicity. We also reveal that the surface stabilities are comparable between the D0{sub 3}-Mn{sub 3}Ge (001) and the experimental D0{sub 22}-Mn{sub 3}Ge (001), which indicates the feasibility to grow the Mn{sub 3}Ge (001) films with D0{sub 3} phase other than D0{sub 22} one. The surface half-metallicity and stability make D0{sub 3}-Mn{sub 3}Ge a promising candidate for spintronic applications.

  3. Specific features of the electrical resistivity of half-metallic ferromagnets Fe2MeAl (Me = Ti, V, Cr, Mn, Fe, Ni)

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Marchenkov, V. V.; Belozerova, K. A.; Weber, H. W.

    2014-03-01

    The transport properties of half-metallic ferromagnetic Heusler alloys Fe2MeAl (where Me = Ti, V, Cr, Mn, Fe, and Ni are 3 d transition elements) have been measured in the temperature range of 4-900 K. The specific features in the behavior of the electrical resistivity have been considered in terms of the two-current conduction model, which takes into account the presence of an energy gap in the electron spectrum of the alloys near the Fermi level.

  4. Specific features of the electrical resistivity of half-metallic ferromagnets Co2 MeAl ( Me = Ti, V, Cr, Mn, Fe)

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Perevozchikova, Yu. A.; Weber, H. W.; Marchenkov, V. V.

    2016-07-01

    The transport properties of half-metallic ferromagnetic Heusler alloys Co2 MeAl ( Me = Ti, V, Cr, Mn, Fe are transition 3 d metals) have been measured in the temperature range of 4-900 K. The specific features of the behavior of the resistivity have been considered in the framework of the two-current model of conductivity that takes into account the existence of the energy gap in the electronic spectra of the alloys near the Fermi level of one of electron subbands that differs in the spin direction.

  5. Ab initio ground state and L{sub 2,3} x-ray magnetic circular dichroism of Mn-based Heusler alloys

    SciTech Connect

    Galanakis, I.; Ostanin, S.; Alouani, M.; Dreysse, H.; Wills, J. M.

    2000-02-01

    Relativistic full-potential calculations within the generalized gradient approximation (GGA) for a series of Mn-based Heusler alloys are presented. Calculated equilibrium lattice parameters deviate less than 1.2% from the experimental values. The main features of a half metallic system are present in the density of states for the PtMnSb and NiMnSb. We predict that PdMnSb shows half metallic character under hydrostatic pressure. The substitution of Sb in PtMnSb by Sn or Te destroys the minority spin band gap. Spin and orbital magnetic moments for all the systems are in good agreement with previous calculations and experimental data. L{sub 2,3} x-ray absorption and x-ray magnetic circular dichroism (XMCD) spectra are calculated for all the five compounds. Pt spectra present big deviations from system to system in the PtMnY (Y=Sn,Sb,Te) compounds while Mn spectra show only small deviations. For all these spectra GGA underestimates the L{sub 3}/L{sub 2} integrated branching ratio and produces a much smaller L{sub 2} peak intensity for the Ni site in NiMnSb. The XMCD sum rules are used to compute the spin and orbital magnetic moments and the results are compared to the direct calculations. (c) 2000 The American Physical Society.

  6. Structural and electronic properties of half-Heusler alloys PtXBi (with X=Mn, Fe, Co and Ni) calculated from first principles

    NASA Astrophysics Data System (ADS)

    Huang, Wenchao; Wang, Xiaofang; Chen, Xiaoshuang; Lu, Wei; Damewood, L.; Fong, C. Y.

    2015-03-01

    First principles calculations with spin polarization based on density functional theory have been performed on half-Heusler alloys PtXBi, with X=Mn, Fe, Co and Ni, in three different atomic configurations (i.e. α, β, and γ phases). For each configuration, their optimized lattice constants are determined. Electronic and magnetic properties are also investigated. The differences reflect the atomic arrangements of the three phases and varied transition metal elements X. Meanwhile, the possibility of having the integer magnetic moment for each phase is explored. PtMnBi in α phase show half-metallic (HM) properties when its lattice constant is reduced from -3.0% to -11.2% with magnetic moment consistent with the values given by the modified Slater-Pauling rule. Additionally, we examined the effects of the spin-orbit (S-O) interaction on half-metal PtMnBi by comparing the relative shifts of the valence bands and the indirect semiconducting gap with respect to the spin polarized results.

  7. Half-metallic carbon nanotubes.

    PubMed

    Lee, Kyu Won; Lee, Cheol Eui

    2012-04-17

    Half-metallicity in carbon nanotubes is achieved and controlled by hydrogen adsorption patterns. The edge states in carbon nanotubes are unstable under an electric field due to the spin-conserving electron transfer between the edges, but a large enough transfer barrier between the edge states, obtained by controlling the adsorption patterns, renders the CNTs half-metallic.

  8. Phase separation and antisite defects in the thermoelectric TiNiSn half-Heusler alloys

    SciTech Connect

    Kirievsky, K.; Gelbstein, Y. Fuks, D.

    2013-07-15

    The half-Heusler TiNiSn alloys have recently gained an attention as promising candidates for thermoelectric applications. Improvement of these alloys for such applications can be obtained by both electronic and compositional optimizations. The latter can result in a miscibility gap, allowing a phase separation in the nano-scale and consequently a thermal conductivity reduction. Combination of ab initio calculations and statistical thermodynamics was applied for studying the relative stability of a number of superstructures in TiNiSn based alloys. The quasi-binary phase diagram beyond T=0 K for TiNiSn–TiNi{sub 2}Sn solid solutions was calculated using energy parameters extracted from the total energy calculations for ordered structures in the Ni sublattice. We demonstrated that a decomposition of the off-stoichiometric Ni-rich half-Heusler alloy into the stoichiometric TiNiSn phase and into Ni deficient Heusler TiNi{sub 2}Sn phase occurs at elevated temperatures—an effect which recently had been observed experimentally. Furthermore, favorable energetic conditions for antisite defects formation were deduced, based on calculations of the energy of formation, an effect which was explained as a cooperative process of partial disordering on the Ni sublattice. The influence of these two effects on improvement of the thermoelectric performance of TiNiSn based half Heusler compounds is discussed. - Graphical abstract: Phase separation and antisite defects in the thermoelectric TiNiSn alloy, are covered as methods for nanostructuring and thereby enhancement of the thermoelectric potential. - Highlights: • Ab initio calculations/statistical thermodynamics was applied for studying the TiNiSn system. • The phase diagram for TiNiSn–TiNi{sub 2}Sn solid solutions was calculated. • Decomposition of the Ni-rich HH into TiNiSn and Ni deficient TiNi{sub 2}Sn phases was observed. • Favorable energetic conditions for antisite defects formation were deduced.

  9. Half-metallic ferromagnets: From band structure to many-body effects

    NASA Astrophysics Data System (ADS)

    Katsnelson, M. I.; Irkhin, V. Yu.; Chioncel, L.; Lichtenstein, A. I.; de Groot, R. A.

    2008-04-01

    A review of new developments in theoretical and experimental electronic-structure investigations of half-metallic ferromagnets (HMFs) is presented. Being semiconductors for one spin projection and metals for another, these substances are promising magnetic materials for applications in spintronics (i.e., spin-dependent electronics). Classification of HMFs by the peculiarities of their electronic structure and chemical bonding is discussed. The effects of electron-magnon interaction in HMFs and their manifestations in magnetic, spectral, thermodynamic, and transport properties are considered. Special attention is paid to the appearance of nonquasiparticle states in the energy gap, which provide an instructive example of essentially many-body features in the electronic structure. State-of-the-art electronic calculations for correlated d -systems are discussed, and results for specific HMFs (Heusler alloys, zinc-blende structure compounds, CrO2 , and Fe3O4 ) are reviewed.

  10. Premartensite transition in Ni{sub 2}FeGa Heusler alloy

    SciTech Connect

    Nath, Hrusikesh; Phanikumar, G.

    2015-04-15

    Martensitic phase transformation of Ni{sub 2}FeGa Heusler alloy was studied by differential scanning calorimetry. Atomic ordering induced in the austenite structure by quenching from high temperature plays a significant role on martensitic phase transformation. Higher magnetization and larger magneto-crystalline anisotropy of martensite phase than that of austenite phase are noticed. Tweed contrast regions observed in the transmission electron microscopy were correlated to premartensite phenomena. A shift in premartensitic transition temperature prior to martensitic transformation as measured by differential scanning calorimetry is being reported for the first time in this system. - Highlights: • Atomic ordering influences martensitic transformation in Ni{sub 2}FeGa Heusler alloy. • Observation of tweed contrast in TEM was correlated to premartensite phenomena. • For the first time the shift in premartensite peak was observed in DSC.

  11. Investigations of the electronic and magnetic structures of Co{sub 2}YGa (Y=Cr, Mn) Heusler alloys and their (100) surfaces

    SciTech Connect

    Hamad, Bothina

    2014-03-21

    Density functional theory calculations are performed to investigate the structural, electronic, and magnetic properties of bulk structures of Co{sub 2}YGa (Y = Cr, Mn) Heusler alloys and the surfaces along the (100) orientation. The bulk structures of both alloys show a ferromagnetic behavior with total magnetic moments of 3.03μ{sub B} and 4.09μ{sub B} and high spin polarizations of 99% and 67% for Co{sub 2}CrGa and Co{sub 2}MnGa, respectively. The surfaces are found to exhibit corrugations due to different relaxations of the surface atoms. For the case of Co{sub 2}CrGa, two surfaces preserve the half metallicity, namely those with Cr-Ga and Ga– terminations with high spin polarizations above 90%, whereas it dropped to about 50% for the other surfaces. However, the spin polarizations of Co-Co and Mn-Ga terminated surfaces remain close to that of bulk Co{sub 2}MnGa alloy, whereas it is suppressed down to 17% for Co– termination. The highest local magnetic moments are found to be 3.26 μ{sub B} and 4.11 μ{sub B} for Cr and Mn surface atoms in Cr-Ga and Mn– terminated surfaces, respectively.

  12. Co{sub 2}MnSi Heusler alloy as magnetic electrodes in magnetic tunnel junctions

    SciTech Connect

    Kaemmerer, S.; Thomas, A.; Huetten, A.; Reiss, G.

    2004-07-05

    As a consequence of the growing theoretical predictions of 100% spin-polarized half- and full-Heusler compounds over the past six years, Heusler alloys are among the most promising materials class for future magnetoelectronic and spintronic applications. We have integrated Co{sub 2}MnSi, as a representative of the full-Heusler compound family, as one magnetic electrode into magnetic tunnel junctions. The preparation strategy has been chosen so as to sputter Co{sub 2}MnSi at room temperature onto a V-buffer layer, which assists in (110) texture formation, and to deposit the Al-barrier layer directly thereafter. After plasma oxidizing the Al-barrier layer, subsequent annealing leads (1) to the texture formation and (2) to the appropriate atomic ordering within the Co{sub 2}MnSi, and (3) homogenizes the AlO{sub x} barrier. It is shown that the magnetic switching of the ferromagnetic electrodes is well controlled from room temperature down to 10 K. The resulting tunnel magnetoresistance-effect amplitude of the Co{sub 2}MnSi containing magnetic tunnel junctions has been determined as a function of temperature and the spin polarization of the Co{sub 2}MnSi Heusler compound has been estimated to be 61% at 10 K. Thus, the spin polarization of the Co{sub 2}MnSi layer at 10K exceeds that of conventional transition metals.

  13. The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

    NASA Astrophysics Data System (ADS)

    Song, Ting; Sun, Xiao-Wei; Tian, Jun-Hong; Wei, Xiao-Ping; Wan, Gui-Xin; Ma, Qin

    2017-04-01

    In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μB and -0.90 μB, respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn2RuZ-type Heusler alloy family.

  14. Martensitic transformation and shape memory effect in ferromagnetic Heusler alloy Ni2FeGa

    NASA Astrophysics Data System (ADS)

    Liu, Z. H.; Zhang, M.; Cui, Y. T.; Zhou, Y. Q.; Wang, W. H.; Wu, G. H.; Zhang, X. X.; Xiao, Gang

    2003-01-01

    We have synthesized ferromagnetic Heusler alloy Ni2FeGa using the melt-spinning technique. The Ni2FeGa ribbon, having a high chemical ordering L21 structure, exhibits a thermoelastic martensitic transformation from cubic to orthorhombic structure at 142 K and a premartensitic transformation. The alloy has a relatively high Curie temperature of 430 K, a magnetization of 73 Am2/kg, and a low saturated field of 0.6 T. The textured samples with preferentially oriented grains show a completely recoverable two-way shape memory effect with a strain of 0.3% upon the thermoelastic martensitic transformation.

  15. Structural transformation studies on the rare earth containing Heusler alloys Pd 2RESn

    NASA Astrophysics Data System (ADS)

    Umarji, A. M.; Malik, S. K.; Shenoy, G. K.

    1985-03-01

    The Heusler alloys Pd 2RESn form for rare-earths (RE) from Tb to Lu and for Sc and Y. Of these, the alloys containing Yb, Tm, Lu, Sc and Y are superconducting. We have carried out structural studies on all these alloys by studying the temperature dependence of the X-ray patterns in the temperature range 5 to 300 K. Some nonstoichiometric compositions were also investigated. Structural transformation is observed only in Tb and Dy containing alloys while none of the superconducting alloys show a transformation. The transformation temperature is lowered by about 50 K in going from stoichiometric Pd 2TbSn to nonstoichiometric Pd 2Tb 0.95Sn while it is completely suppressed in Pd 2Dy 0.95Sn. Magnetic and Mössbauer studies on Dy compound are also reported.

  16. Theoretical investigations of an influence of Ti on electronic structure and magnetic properties of half-metallic Fe2Mn1-xTixSi0.5Al0.5 alloys

    NASA Astrophysics Data System (ADS)

    Go, Anna

    2015-02-01

    Ab-initio electronic structure calculations are carried out for quinternary Fe2Mn1-xTixSi0.5Al0.5 alloys basing on the density functional theory. When x=0, the alloy is a half-metallic ferromagnet with magnetic moment following the Slater-Pauling rule. Main carrier of magnetism of the alloy is manganese with the magnetic moment of about 2.5 μB. Replacement of Mn by Ti, changes its electronic and magnetic structure. Half-metallicity is present up to Ti concentration x=0.375. However, the further increase of Ti content leads to a strong decrease of electronic spin polarization. When the concentration of Ti increases, total magnetic moment strongly decreases. Fe magnetic moment, in the presence of titanium, changes its orientation into antiparallel in respect to the total magnetic moment and its absolute value increases with increasing Ti content. However, absolute value of Fe magnetic moment does not exceed 0.17 μB. Ti exhibits very weak spin polarization with magnetic moment not higher than 0.05 μB.

  17. The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials.

    PubMed

    Xie, Hanhui; Wang, Heng; Fu, Chenguang; Liu, Yintu; Snyder, G Jeffrey; Zhao, Xinbing; Zhu, Tiejun

    2014-11-03

    The intrinsic structural disorder dramatically affects the thermal and electronic transport in semiconductors. Although normally considered an ordered compound, the half-Heusler ZrNiSn displays many transport characteristics of a disordered alloy. Similar to the (Zr,Hf)NiSn based solid solutions, the unsubstituted ZrNiSn compound also exhibits charge transport dominated by alloy scattering, as demonstrated in this work. The unexpected charge transport, even in ZrNiSn which is normally considered fully ordered, can be explained by the Ni partially filling interstitial sites in this half-Heusler system. The influence of the disordering and defects in crystal structure on the electron transport process has also been quantitatively analyzed in ZrNiSn1-xSbx with carrier concentration nH ranging from 5.0 × 10(19) to 2.3 × 10(21) cm(-3) by changing Sb dopant content. The optimized carrier concentration nH ≈ 3-4 × 10(20) cm(-2) results in ZT ≈ 0.8 at 875K. This work suggests that MNiSn (M = Hf, Zr, Ti) and perhaps most other half-Heusler thermoelectric materials should be considered highly disordered especially when trying to understand the electronic and phonon structure and transport features.

  18. The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials

    PubMed Central

    Xie, Hanhui; Wang, Heng; Fu, Chenguang; Liu, Yintu; Snyder, G. Jeffrey; Zhao, Xinbing; Zhu, Tiejun

    2014-01-01

    The intrinsic structural disorder dramatically affects the thermal and electronic transport in semiconductors. Although normally considered an ordered compound, the half-Heusler ZrNiSn displays many transport characteristics of a disordered alloy. Similar to the (Zr,Hf)NiSn based solid solutions, the unsubstituted ZrNiSn compound also exhibits charge transport dominated by alloy scattering, as demonstrated in this work. The unexpected charge transport, even in ZrNiSn which is normally considered fully ordered, can be explained by the Ni partially filling interstitial sites in this half-Heusler system. The influence of the disordering and defects in crystal structure on the electron transport process has also been quantitatively analyzed in ZrNiSn1-xSbx with carrier concentration nH ranging from 5.0×1019 to 2.3×1021 cm−3 by changing Sb dopant content. The optimized carrier concentration nH ≈ 3–4×1020 cm−2 results in ZT ≈ 0.8 at 875K. This work suggests that MNiSn (M = Hf, Zr, Ti) and perhaps most other half-Heusler thermoelectric materials should be considered highly disordered especially when trying to understand the electronic and phonon structure and transport features. PMID:25363573

  19. Electronic, magnetic and thermal properties of Co2CrxFe1-xX (X=Al, Si) Heusler alloys: First-principles calculations

    NASA Astrophysics Data System (ADS)

    Guezlane, M.; Baaziz, H.; El Haj Hassan, F.; Charifi, Z.; Djaballah, Y.

    2016-09-01

    Density functional theory (DFT) based on the full-potential linearized augmented plane wave (FP-LAPW) method is used to investigate the structural, electronic, magnetic and thermal properties of Co2CrxFe1-xX (X=Al, Si) full Heusler alloys, with L21 structure. The structural properties and spin magnetic moments are investigated by the generalized gradient approximations (GGA) minimizing the total energy. For band structure calculations, GGA, the Engel-Vosko generalized gradient approximation (EVGGA) and modified Becke-Johnson (mBJ) schemes are used. Results of density of states (DOS) and band structures show that these alloys are half-metallic ferromagnets (HMFS). A regular-solution model has been used to investigate the thermodynamic stability of the compounds Co2CrxFe1-xX that indicates a phase miscibility gap. The thermal effects using the quasi-harmonic Debye model are investigated within the lattice vibrations. The temperature and pressure effects on the heat capacities, Debye temperatures and entropy are determined from the non-equilibrium Gibbs functions.

  20. Perpendicular magnetization of Co2FeAl full-Heusler alloy films induced by MgO interface

    NASA Astrophysics Data System (ADS)

    Wen, Zhenchao; Sukegawa, Hiroaki; Mitani, Seiji; Inomata, Koichiro

    2011-06-01

    The perpendicular magnetization of Co2FeAl (CFA) full-Heusler alloy films was achieved in the structures of CFA/MgO and MgO/CFA with the perpendicular magnetic anisotropy energy density (KU) of 2-3×106 erg/cm3, which can be used as the perpendicular ferromagnetic electrodes of MgO-based magnetic tunnel junctions (MTJs) with high thermal stability at sub-50-nm dimension. The CFA thickness dependence of KU was investigated at different annealing temperatures, indicating that the perpendicular anisotropy of CFA is contributed by the interfacial anisotropy between CFA and MgO. This letter will open up a way for obtaining perpendicular magnetization of Co-based full-Heusler alloys, which is promising for further reduction in the critical current of current induced magnetization switching in MgO-based MTJ nanopillars with perpendicular full-Heusler alloy electrodes.

  1. Galvanomagnetic properties of Heusler alloy Co2 YAl ( Y = Ti, V, Cr, Mn, Fe, and Ni)

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Marchenkov, V. V.; Perevozchikova, Yu. A.; Weber, H. W.

    2017-01-01

    The Hall effect and the magnetoresistance of ferromagnetic Heusler alloys Co2 YAl, where Y = Ti, V, Cr, Mn, Fe, and Ni have been studied at T = 4.2 K in magnetic fields H ≤ 100 kOe. Normal R 0 and anomalous R S Hall coefficients are shown to be maximal in magnitudes in the middle of the 3 d period of the periodic table of elements. Coefficient R 0 changes the negative sign to positive sign in going from weak ( Y = Ti, V) to strong ( Y = Cr, Mn, Fe, and Ni) ferromagnetic alloys. Constant R S is positive and proportional to ρ2.9 in all the alloys. The magnetoresistance of the alloys is not higher than several percent and its magnitude is changed fairly significantly in the dependence on the number of valence electrons z; the magnetoresistance signs vary arbitrarily.

  2. Evolution of the electronic structure and optical properties of iron-based Heusler alloys

    NASA Astrophysics Data System (ADS)

    Shreder, E. I.; Svyazhin, A. D.; Makhnev, A. A.

    2015-12-01

    The optical properties of Heusler alloys Fe2 MeAl ( Me = Ti, V, Cr, Mn, Fe, Co, or Ni) and Fe2MnSi have been studied, and their optical spectra have been calculated. Substitution for the Me atom is found to cause significant changes in the band-energy spectrum, especially in the vicinity of the Fermi level. These changes are accompanied by considerable variations in the optical characteristics of alloys. The optical properties of Fe2 MeAl alloys ( Me = Ti, Fe, Co, or Ni) are typical of metals. The anomalous behavior of the optical properties of alloys with Me = V, Cr, or Mn is determined by the electronic states at the Fermi level.

  3. Ordered Structures and Thermoelectric Properties of MNiSn (M = Ti, Zr, Hf)-Based Half-Heusler Compounds Affected by Close Relationship with Heusler Compounds

    NASA Astrophysics Data System (ADS)

    Kimura, Yoshisato; Chai, Yaw-Wang

    2015-01-01

    Half-Heusler compounds are excellent thermoelectric materials. A characteristic of the half-Heusler-type ordered structure is the vacancy site that occupies one-fourth of all the lattice points. Therefore, a half-Heusler ABX phase (where A and B are typically transition metal elements, such as Ti, Zr, and Hf, and X represents a half-metal element such as Sn or Sb) has a crystallographically close relationship with a Heusler AB2X phase in the sense that the vacancy site in the half-Heusler phase is filled with B atoms in the Heusler phase. The thermoelectric properties are improved or affected by point lattice defects related to the vacancy site and the B site, such as the antisite atom B in the vacancy site, vacancies in the B site, and vacancy-site occupancy by quaternary C atoms. A modulated-like nanostructure due to point defects regarding vacancies and Ni atoms is formed for an instance in ZrNiSn alloys even close to the stoichiometric composition. Ni-rich nanoclusters are locally formed by excessive Ni antisite atoms in the vacancy site, which work as precursors of Heusler precipitates (TiNi2Sn, ZrNi2Sn, and so forth). The vacancy-site occupation in ZrNiSn with Co and Ir results in the drastic conversion of thermoelectric properties from n type to p type, and the effective reduction of the lattice thermal conductivity.

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    The Heusler compound Mn2RuxGa (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.

  5. Suppression of Martensitic Transformation in Co2Cr(Ga,Si) Heusler Alloys by Thermal Cycling

    NASA Astrophysics Data System (ADS)

    Liang, Xiao; Xiao, Fei; Jin, Xuejun; Fukuda, Takashi; Kakeshita, Tomoyuki

    2017-03-01

    We have investigated the influence of thermal cycles on martensitic transformation of a Co2Cr(Ga,Si) ferromagnetic Heusler alloy. The as-quenched specimen exhibits successive L21(L)-D022-L21(H) martensitic transformation in the cooling process, which is known as reentrant martensitic transformation. However, heating to 800 K (527 °C) for reverse D022-L21 transformation with a rate of 10 K/min (10 °C/min) stabilizes the parent phase, meaning that the martensitic transformation is suppressed by the thermal cycles. We found precipitate after thermal cycles, and it will be the reason for the stabilization of parent phase.

  6. Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys.

    PubMed

    Gandi, Appala Naidu; Schwingenschlögl, Udo

    2016-05-18

    We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit.

  7. The magnetic and transport properties of the Co2FeGa Heusler alloy

    NASA Astrophysics Data System (ADS)

    Zhang, Ming; Brück, Ekkes; de Boer, Frank R.; Li, Zhuangzhi; Wu, Guangheng

    2004-08-01

    The magnetic and transport properties of the Co2FeGa Heusler alloy have been investigated. The results show that the temperature dependence of the magnetization follows the spin-wave behaviour at low temperature. The electrical resistivity behaves according to a ~T2 power law, which may be mainly attributed to electron-electron scattering, and the contribution of electron-phonon scattering to the resistivity seems to be small. We have not observed remarkable magnetoresistance in our measurements. Point contact Andreev reflection measurements of the spin-polarization yield a polarization of 59%, which is consistent with the theoretical prediction by a first-principles calculation.

  8. ``All-Heusler alloy'' current-perpendicular-to-plane giant magnetoresistance

    NASA Astrophysics Data System (ADS)

    Nikolaev, Konstantin; Kolbo, Paul; Pokhil, Taras; Peng, Xilin; Chen, Yonghua; Ambrose, Thomas; Mryasov, Oleg

    2009-06-01

    A materials system of ternary full Heusler alloys exhibiting substantial current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) has been theoretically proposed and experimentally realized. Observed trends in magnetoresistance are broadly consistent with the modeling results. A CPP-GMR of 6.7% and ΔRA of 4 mΩ μm2 have been demonstrated in the bottom spin-valve configuration. The spin-stand testing of narrow-track recording heads confirmed compatibility of these materials with hard disk drive reader technology.

  9. Progress Report 2011: Understanding compound phase transitions in Heusler alloy giant magnetocaloric materials

    SciTech Connect

    Stadler, Shane

    2011-12-13

    Our goal is to gain insight into the fundamental physics that is responsible for magnetocaloric effects (MCE) and related properties at the atomic level. We are currently conducting a systematic study on the effects of atomic substitutions in Ni2MnGa-based alloys, and also exploring related full- and half-Heusler alloys, for example Ni-Mn-X (X=In, Sn, Sb), that exhibit a wide variety of interesting and potentially useful physical phenomena. It is already known that the magnetocaloric effect in the Heusler alloys is fundamentally connected to other interesting phenomena such as shape-memory properties. And the large magnetic entropy change in Ni2Mn0.75Cu0.25Ga has been attributed to the coupling of the first-order, martensitic transition with the second-order ferromagnetic paramagnetic (FM-PM) transition. Our research to this point has focused on understanding the fundamental physics at the origin of these complex, compound phase transitions, and the novel properties that emerge. We synthesize the materials using a variety of techniques, and explore their material properties through structural, magnetic, transport, and thermo-magnetic measurements.

  10. Epitaxial growth of the Heusler alloy Co2Cr1-xFexAl

    NASA Astrophysics Data System (ADS)

    Kelekar, R.; Clemens, B. M.

    2004-07-01

    We report a method for the growth of single-phase epitaxial thin films of compounds from the family of Heusler alloys Co2Cr1-xFexAl. Elemental targets were dc magnetron sputtered in 1.5 mtorr Ar gas onto MgO substrates held at 500 °C at a total growth rate of ≈0.8 Å/s. As the Fe content increases, the structural quality improves, the level of chemical ordering increases, and the slope of the resistivity versus temperature, dρ/dt, above 50 K changes from negative to positive. An extraordinary Hall resistivity exceeding 1×10-8 Ω m is observed in the Cr-containing alloys at low temperature and room temperature. Preliminary work on the incorporation of a single quaternary alloy into spin valves shows maximum giant magnetoresistances ranging from 4% at 15 K to 2% at room temperature.

  11. Ab initio studies of Co2FeAl1-xSix Heusler alloys

    NASA Astrophysics Data System (ADS)

    Szwacki, N. Gonzalez; Majewski, Jacek A.

    2016-07-01

    We present results of extensive theoretical studies of Co2FeAl1-xSix Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented plane-wave scheme. It is shown that the Si-rich alloys are more resistive to structural disorder and as a consequence Si stabilizes the L21 structure. Si alloying changes position of the Fermi level, pushing it into the gap of the minority spin-band. It is also shown that the hyperfine field on Co nuclei increases with the Si concentration, and this increase originates mostly from the changes in the electronic density of the valence electrons.

  12. Magnetic properties of epitaxial Heusler alloy (Co(2/3)Fe(1/3))(3+x)Si(1-x)/GaAs(001) hybrid structures.

    PubMed

    Hashimoto, M; Herfort, J; Schönherr, H-P; Ploog, K H

    2006-07-05

    The magnetic properties of full Heusler alloy (Co(2/3)Fe(1/3))(3+x)Si(1-x)/GaAs(001) hybrid structures grown by molecular beam epitaxy have been investigated. The magnetic moment, the coercive field and the in-plane magnetic anisotropy of (Co(2/3)Fe(1/3))(3+x)Si(1-x) films with various Si compositions (-0.46≤x≤1) are discussed. The increase in amount of Si results in a significant reduction in the cubic magnetocrystalline anisotropy constant |K(1)(eff)|. K(1)(eff) changes sign and saturates near the stoichiometric composition of Co(2)FeSi and the easy axis of the cubic component changes from the [Formula: see text] direction to the [Formula: see text] direction accordingly. However, due to the presence of a dominating uniaxial magnetic anisotropy component, the easy axis of magnetization in total is shifted to the [110] direction. The saturation magnetization of stoichiometric Co(2)FeSi films turned out to be 1250 ± 120 emu cm(-3), being equivalent to 6.1 ± 0.57 (μ(B)/formula unit (fu)). The relatively close value of magnetic moment to the theoretically expected integer value (6 μ(B)) suggests that Co(2)FeSi films could be half-metallic ferromagnets.

  13. Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

    NASA Astrophysics Data System (ADS)

    Dahmane, F.; Mogulkoc, Y.; Doumi, B.; Tadjer, A.; Khenata, R.; Bin Omran, S.; Rai, D. P.; Murtaza, G.; Varshney, Dinesh

    2016-06-01

    Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe2XAl (X=Cr, Mn, Ni) compounds in both the Hg2CuTi and Cu2MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu2MnAl-type structure is energetically more stable than the Hg2CuTi-type structure for the Fe2CrAl and Fe2MnAl compounds at the equilibrium volume. The full Heusler compounds Fe2XAl (X=Cr, Mn) are half-metallic in the Cu2MnAl-type structure. Fe2NiAl has a metallic character in both CuHg2Ti and AlCu2Mn-type structures. The total magnetic moments of the Fe2CrAl and Fe2MnAl compounds are 1.0 and 2.0 μB, respectively, which are in agreement with the Slater-Pauling rule Mtot=Ztot- 24.

  14. First-principle study on some new spin-gapless semiconductors: The Zr-based quaternary Heusler alloys

    NASA Astrophysics Data System (ADS)

    Gao, Qiang; Xie, Huan-Huan; Li, Lei; Lei, Gang; Deng, Jian-Bo; Hu, Xian-Ru

    2015-09-01

    Employing first-principle calculations, we have investigated electronic and magnetic properties of the Zr-based quaternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z = In and Ga). Our calculation results show that all the alloys are (or nearly) spin-gapless semiconductors. The Slater-Pauling behaviours of these alloys are discussed as well. The cohesion energy and formation energy of these alloys have also been discussed, and the results indicate the studied alloys are stable.

  15. Lattice Dynamics and Phonon Softening in NiMnAl Heusler Alloys

    SciTech Connect

    Moya, Xavier; Manosa, L.; Planes, A.; Krenke, T.; Acet, Mehmet; Garlea, Vasile O; Lograsso, Tom; Schlagel, D. L.; Zarestky, Jarel

    2006-01-01

    Inelastic and elastic neutron scattering have been used to study a single crystal of the Ni{sub 54}Mn{sub 23}Al{sub 23} Heusler alloy over a broad temperature range. The paper reports the experimental determination of the low-lying phonon dispersion curves for this alloy system. We find that the frequencies of the TA2 modes are relatively low. This branch exhibits an anomaly (dip) at a wave number {xi}{sub 0}=1/3{approx}0.33, which softens with decreasing temperature. Associated with this anomalous dip at {xi}{sub 0}, an elastic central peak scattering is also present. We have also observed satellites due to the magnetic ordering.

  16. A Mössbauer effect study of the Fe2+ x Mn1- x Al Heusler alloys

    NASA Astrophysics Data System (ADS)

    Paduani, C.; Samudio Pérez, C. A.; Schaf, J.; Ardisson, J. D.; Takeuchi, A. Y.; Yoshida, M. I.

    2010-01-01

    In this work the Mössbauer spectroscopy has been used to study the magnetic properties of Fe2 + x Mn1 - x Al alloys with small deviations of composition from the stoichiometric 2:1:1. The Mössbauer parameters obtained for the L21 phase indicate H hf fields of about 25 T and 30 T at 80 K for Fe atoms at X sites in the ordered X2YZ structure of the L21 full Heusler alloys.

  17. Design of compensated ferrimagnetic Heusler alloys for giant tunable exchange bias

    NASA Astrophysics Data System (ADS)

    Nayak, Ajaya K.; Nicklas, Michael; Chadov, Stanislav; Khuntia, Panchanana; Shekhar, Chandra; Kalache, Adel; Baenitz, Michael; Skourski, Yurii; Guduru, Veerendra K.; Puri, Alessandro; Zeitler, Uli; Coey, J. M. D.; Felser, Claudia

    2015-07-01

    Rational material design can accelerate the discovery of materials with improved functionalities. This approach can be implemented in Heusler compounds with tunable magnetic sublattices to demonstrate unprecedented magnetic properties. Here, we have designed a family of Heusler alloys with a compensated ferrimagnetic state. In the vicinity of the compensation composition in Mn-Pt-Ga, a giant exchange bias (EB) of more than 3 T and a large coercivity are established. The large exchange anisotropy originates from the exchange interaction between the compensated host and ferrimagnetic clusters that arise from intrinsic anti-site disorder. Our design approach is also demonstrated on a second material with a magnetic transition above room temperature, Mn-Fe-Ga, exemplifying the universality of the concept and the feasibility of room-temperature applications. These findings may lead to the development of magneto-electronic devices and rare-earth-free exchange-biased hard magnets, where the second quadrant magnetization can be stabilized by the exchange bias.

  18. Reducing the nucleation barrier in magnetocaloric Heusler alloys by nanoindentation

    NASA Astrophysics Data System (ADS)

    Niemann, R.; Hahn, S.; Diestel, A.; Backen, A.; Schultz, L.; Nielsch, K.; Wagner, M. F.-X.; Fähler, S.

    2016-06-01

    Magnetocaloric materials are promising as solid state refrigerants for more efficient and environmentally friendly cooling devices. The highest effects have been observed in materials that exhibit a first-order phase transition. These transformations proceed by nucleation and growth which lead to a hysteresis. Such irreversible processes are undesired since they heat up the material and reduce the efficiency of any cooling application. In this article, we demonstrate an approach to decrease the hysteresis by locally changing the nucleation barrier. We created artificial nucleation sites and analyzed the nucleation and growth processes in their proximity. We use Ni-Mn-Ga, a shape memory alloy that exhibits a martensitic transformation. Epitaxial films serve as a model system, but their high surface-to-volume ratio also allows for a fast heat transfer which is beneficial for a magnetocaloric regenerator geometry. Nanoindentation is used to create a well-defined defect. We quantify the austenite phase fraction in its proximity as a function of temperature which allows us to determine the influence of the defect on the transformation.

  19. A unified approach to describe the thermal and magnetic hysteresis in Heusler alloys

    NASA Astrophysics Data System (ADS)

    Blázquez, J. S.; Franco, V.; Conde, A.; Gottschall, T.; Skokov, K. P.; Gutfleisch, O.

    2016-09-01

    Different excitations, like temperature, magnetic field, or pressure, can drive a martensitic transition in Heusler alloys. Coupled phenomena in these materials lead to interesting magnetocaloric and barocaloric effects ascribed to this transition. In this work, we demonstrate that isothermal transformations induced by a magnetic field and isofield transformations induced by the temperature can be described using the same framework. By defining an effective temperature that relates field and temperature through the properties of the system (magnetic moment and entropy of the transition), both kinds of loops can be transformed into the other kind, therefore providing a more effective way of characterizing hysteretic samples. The validity of this effective temperature approach to describe the transition holds for martensite to austenite transformations as well as reversal ones, and thus, the hysteresis phenomena can be described using this single general excitation.

  20. Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons

    NASA Astrophysics Data System (ADS)

    Xin, Yuepeng; Ma, Yuexing; Luo, Hongzhi; Meng, Fanbin; Liu, Heyan

    2016-05-01

    The electronic structure, atomic disorder and magnetic properties of the Heusler alloy Fe2MnGa have been investigated experimentally and theoretically. BCC Fe2MnGa ribbon samples were prepared. Experimentally, a saturation magnetic moment (3.68 μB at 5 K) much larger than the theoretical value (2.04 μB) has been reported. First-principles calculations indicate that the difference is related to the Fe-Mn disorder between A, B sites, as can also be deduced from the XRD pattern. L21 type Fe2MnGa is a ferrimagnet with antiparallel Fe and Mn spin moments. However, when Fe-Mn disorder occurs, part of Mn moments will be parallel to Fe moments, and the Fe moments also clearly increase simultaneously. All this results in a total moment of 3.74 μB, close to the experimental value.

  1. Magnetic properties and martensitic transformation in quaternary Heusler alloy of NiMnFeGa

    NASA Astrophysics Data System (ADS)

    Liu, Z. H.; Zhang, M.; Wang, W. Q.; Wang, W. H.; Chen, J. L.; Wu, G. H.; Meng, F. B.; Liu, H. Y.; Liu, B. D.; Qu, J. P.

    2002-11-01

    Quaternary Heusler alloy Ni2)(Mn,FeGa has been studied systematically for the structure, martensitic transformation, and magnetic properties in two systems of Ni50.5Mn25-xFexGa24.5 and Ni50.4Mn28-xFexGa21.6. Substituting Fe for Mn up to about 70%, the pure L21 phase and the thermoelastic martensitic transformation still can be observed in these quaternary systems. Iron doping dropped the martensitic transformation temperature from 220 to 140 K, increased the Curie temperature from 351 to 429 K, and broadened the thermal hysteresis from about 7 to 18 K. Magnetic analysis revealed that Fe atoms contribute to the net magnetization of the material with a moment lower than that of Mn. The temperature dependence of magnetic-field-induced strains has been improved by this doping method.

  2. Investigation of structural, electronic and magnetic properties of 1:1:1:1 stoichiometric quaternary Heusler alloys YCoCrZ (Z=Si, Ge, Ga, Al): An ab-initio study

    NASA Astrophysics Data System (ADS)

    Rasool, M. Nasir; Mehmood, Salman; Sattar, M. Atif; Khan, Muhammad Azhar; Hussain, Altaf

    2015-12-01

    Full potential linearized augmented plane wave method (FPLAPW) has been employed to probe the structural, electronic and magnetic properties of equiatomic yttrium based quaternary Heusler alloys YCoCrZ (Z=Si, Ge, Ga, Al). These calculations have been carried out via ab -initio simulations based on density functional theory (DFT) approach coded by Wien2K. The generalized gradient approximation of Perdew-Burke-Ernzerhof 96 scheme is engaged for calculations in all alloys under investigation. Equilibrium lattice constants are studied by structural optimization performed by computing total energies versus volumes. Structural optimization demonstrates that Y(3/4,3/4,3/4)Co(0,0,0)Cr(1/2,1/2,1/2)Z(1/4,1/4,1/4) (Type-1) configuration is the most stable one. The calculated electronic and magnetic properties based on type-1, indicate that YCoCrZ alloys are half-metallic ferromagnetic. The calculation of spin polarization is also made and further their total magnetic moments follow the Slater Pauling rule of Mtot=NVE-18 conceding the integer value i.e. 4.00μB and 3.00μB for YCoCrSi, Ge and YCoCrGa, Al respectively. The results of density of states (DOS) revealed that yttrium based quaternary Heusler alloys exhibit excellent band gaps i.e. 0.70, 0.65, 0.46 and 0.35 eV for YCoCrSi, Ge, Ga and Al respectively. The formation of band gaps owing to hybridization effect is also described. The half-metallic gaps of these compounds comprising the order YCoCrGa>YCoCrSi>YCoCrAl>YCoCrGe by size, is also manipulated. The incredible spin gapless semiconductor (SGS) type character of YCoCrGa and YCoCrAl having bantam DOS in spin up version is also discoursed. The optimised results of these compounds signpost that these are suitable candidates for spintronics applications.

  3. Structural, Electronic and Magnetic Properties of Ti1+xFeSb and TiFe0.75M0.25Sb (M = Ni, Mn) Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Al Azar, Said; Mousa, Ahmad

    Density functional theory calculations based on full potential linearized augmented plane-wave (FPLAPW) plus local orbital method in the framework of GGA-PBE, as embodied in the WIEN2k code, is used to investigate the structural, electronic and magnetic properties of intermetallic Ti1+xFeS Heusler compounds, where (x = i/4, i =-3,-2,-1,0,1,2,3,4) and the TiFe0.75M0.25Sb (M = Ni, Mn) quaternary semi-Heusler compounds. Moreover, the modified Becke-Johnson exchange potential, as a semi-local method, was employed to predict the band-gap more precisely. We examined the site preference of the parent compound TiFeSb and varying the electron concentration by doping or removing a Ti atom. It is found that they play a crucial role in physical properties of these material systems. The lattice parameters and spin magnetic moment calculated were consistent with the previous experimental and theoretical data available. Moreover, alloys with x<0 are found to exhibit a ferrimagnetic phase, and the alloy with x =0.25 exhibit a non-magnetic properties, whereas the rest have shown ferromagnetic phase. The band-structure analysis of Ti1.75FeSb, Ti2FeSb and TiFe0.75Ni0.25Sb alloys suggested that they could be a ferromagnetic half-metallic members with band-gaps 0.67, 0.41 and 0.54 eV, respectively.

  4. Spin-dependent electron momentum density in the Ni2MnSn Heusler alloy

    NASA Astrophysics Data System (ADS)

    Deb, Aniruddha; Hiraoka, N.; Itou, M.; Sakurai, Y.; Onodera, M.; Sakai, N.

    2001-05-01

    The spin-dependent electron momentum distribution in Ni2MnSn Heusler alloy single crystals was studied using 270 keV circularly polarized synchrotron radiation, through magnetic Compton profile measurements, on the high energy inelastic scattering beamline at SPring-8. The experiments were carried out for the three principal crystallographic directions [100], [110], and [111] at 10 K. The results show that the conduction electrons have a negative spin polarization of 0.34μB the 3d spin moment on the nickel site was found to be negligible. A band structure calculation was performed including a hyperfine field study using the full potential linearized augmented plane wave (FLAPW) method, with the generalized gradient approximation (GGA) for the electronic exchange and correlation. The spin moment on the Mn site at 10 K was observed as 4.39μB. The spin-dependent Compton profiles for the [100], [110], and [111] directions reported here show anisotropy in the momentum density, which is in good agreement with the FLAPW-GGA results, based on a ferromagnetic ground state. The hyperfine fields calculated were compared with previously calculated hyperfine field of Cu2MnAl and Co2FeGa Heusler alloys. From the comparison it is seen that the value of Hval (valence contribution to the hyperfine field) is roughly proportional to the spin polarization (ms) of the s electrons at the X (Ni,Cu,Co) and Y (Mn of Ni2MnSn and Cu2MnAl, Fe of Co2FeGa) atom positions.

  5. The structural, electronic, magnetic and mechanical properties of quaternary Heusler alloys ZrTiCrZ (Z  =  Al, Ga, In, Si, Ge, Sn): a first-principles study

    NASA Astrophysics Data System (ADS)

    Yan, Peng-Li; Zhang, Jian-Min; Zhou, Bo; Xu, Ke-Wei

    2016-06-01

    The structural, electronic, magnetic and mechanical properties of the quaternary Heusler alloys ZrTiCrZ (Z  =  Al, Ga, In, Si, Ge, Sn) have been investigated firstly by using the first-principles calculations. The preferred configurations of the ZrTiCrZ alloys are all Y-type (I). At their equilibrium lattice constants, the ZrTiCrZ alloys are half-metallic (HM) ferrimagnets for Z  =  Al, Ga and In, while spin-gapless semiconductor (SGS) antiferromagnets (AFM) for Z  =  Si, Ge and Sn. The total magnetic moments {μt} of the ZrTiCrZ alloys are  -1 {μ\\text{B}}/\\text{f}\\text{.u}\\text{.} for Z  =  Al, Ga and In, while 0 {μ\\text{B}}/\\text{f}\\text{.u}\\text{.} for Z  =  Si, Ge and Sn, both linearly scaled with the total number of valence electrons {{Z}\\text{t}} by Slater-Pauling rule {μ\\text{t}}={{Z}\\text{t}}-18 . The elastic constants {{C}11} , {{C}12} and {{C}44} of the single crystal and the related elastic moduli G , B , E , \\upsilon and A of the polycrystalline aggregates are also calculated and used to study the mechanical stability of these alloys. Although the Curie temperatures {{T}\\text{C}} of the ZrTiCrZ alloys are overestimated by using the mean field approximation (MFA), they can be better estimated by including the exchange interactions. Finally, the HM stabilities as well as the total and atomic magnetic moments of the ZrTiCrZ alloys (Z  =  Al, Ga, In) under either hydrostatic strain or tetragonal strain are also discussed.

  6. Ab-initio study of electronic structure and magnetic properties of half-metallic Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys

    SciTech Connect

    Go, Anna

    2014-11-15

    Ab-initio electronic structure calculations are carried out for quinternary Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} alloys. When x=0 the alloy is half-metallic ferromagnet, with magnetic moment following the Slater–Pauling rule. Replacement of Mn by V, changes its electronic and magnetic structure. V-doped alloys exhibit half-metallic behavior for x≤0.25. However, even for higher V concentrations, electronic spin polarization is still very high, what makes the alloys interesting for spintronic applications. - Graphical abstract: Densities of states of Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} and magnetic moments of Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5}. - Highlights: • Fe{sub 2}MnSi{sub 0.5}Al{sub 0.5} is a half-metallic ferromagnet with a minority band gap of 0.49 eV. • Half-metallic band gap is very stable against the change of the lattice parameter. • Half-metallic band gap is obtained for Fe{sub 2}Mn{sub 1−x}V{sub x}Si{sub 0.5}Al{sub 0.5} for x≤0.25. • Electronic spin polarization is very high and equal to at least 95% for x≤0.625. • The main carrier of magnetism of the compound is manganese.

  7. Structural ordering tendencies in the new ferromagnetic Ni-Co-Fe-Ga-Zn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Dannenberg, Antje; Siewert, Mario; Gruner, Markus E.; Wuttig, Manfred; Entel, Peter

    In search for new ferromagnetic shape memory alloys (FSMA) we have calculated structural energy differences, magnetic exchange interaction constants and mixing energies of quaternary (X1X2)YZ Heusler alloys with X1,X2,Y =Ni,Co,Fe and Z=Ga, Zn using density functional theory. The comparison of the energy profiles of (NiCo)FeZ, (FeNi)CoZ, and (FeCo)NiZ with Z=Ga and Zn as a function of the tetragonal distortion c / a reveals that the energetically preferred ordering type is (NiCo)FeGa and (NiCo)FeZn which shows that Fe prefers to occupy the same cubic sublattice as Ga or Zn what implies that Fe favors Co and Ni as nearest neighbors, respectively. The Curie temperatures of (NiCo)FeGa and (NiCo)FeZn are high of the order of 600 K. (NiCo)FeGa, which has the same valence electron concentration (e/a=7.5) as Ni2MnGa and also possesses a high martensitic transformation temperature (>500 K), is of interest for future magnetic shape memory devices.

  8. High tunneling magnetoresistance ratio in perpendicular magnetic tunnel junctions using Fe-based Heusler alloys

    SciTech Connect

    Wang, Yu-Pu; Lim, Sze-Ter; Han, Gu-Chang; Teo, Kie-Leong

    2015-12-21

    Heulser alloys Fe{sub 2}Cr{sub 1−x}Co{sub x}Si (FCCS) with different Co compositions x have been predicted to have high spin polarization. High perpendicular magnetic anisotropy (PMA) has been observed in ultra-thin FCCS films with magnetic anisotropy energy density up to 2.3 × 10{sup 6 }erg/cm{sup 3}. The perpendicular magnetic tunnel junctions (p-MTJs) using FCCS films with different Co compositions x as the bottom electrode have been fabricated and the post-annealing effects have been investigated in details. An attractive tunneling magnetoresistance ratio as high as 51.3% is achieved for p-MTJs using Fe{sub 2}CrSi (FCS) as the bottom electrode. The thermal stability Δ can be as high as 70 for 40 nm dimension devices using FCS, which is high enough to endure a retention time of over 10 years. Therefore, Heusler alloy FCS is a promising PMA candidate for p-MTJ application.

  9. Structural and magnetization behavior of highly spin polarized Co{sub 2}CrAl full Heusler alloy

    SciTech Connect

    Saha, S. N. Panda, J. Nath, T. K.

    2014-04-24

    The half metallic ferromagnet Co{sub 2}CrAl full Huesler alloy was successfully prepared by arc melting process. The electrical and magnetic properties of Co{sub 2}CrAl alloy have been studied in the temperature range of 5 – 300 K. The ferromagnetic Curie temperature T{sub c} of the same alloy has been observed at 329.8 K. The alloy shows semiconducting like electronic transport behavior throughout the studied temperature range. The origin of the semiconducting behavior of Co{sub 2}CrAl alloy can be best explained by the localization of conduction electrons and the presence of an energy gap in the electronic spectrum near the Fermi level E{sub F}.

  10. Metamagnetic shape memory effect in a Heusler-type Ni43Co7Mn39Sn11 polycrystalline alloy

    NASA Astrophysics Data System (ADS)

    Kainuma, R.; Imano, Y.; Ito, W.; Morito, H.; Sutou, Y.; Oikawa, K.; Fujita, A.; Ishida, K.; Okamoto, S.; Kitakami, O.; Kanomata, T.

    2006-05-01

    Shape memory and magnetic properties of a Ni43Co7Mn39Sn11 Heusler polycrystalline alloy were investigated by differential scanning calorimetry, the sample extraction method, and the three-terminal capacitance method. A unique martensitic transformation from the ferromagnetic parent phase to the antiferromagneticlike martensite phase was detected and magnetic-field-induced "reverse" transition was confirmed in a high magnetic field. In addition, a large magnetic-field-induced shape recovery strain of about 1.0% was observed to accompany reverse martensitic transformation, and the metamagnetic shape memory effect, which was firstly reported in a Ni45Co5Mn36.7In13.3 Heusler single crystal, was confirmed in a polycrystalline specimen.

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

    NASA Astrophysics Data System (ADS)

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

    2016-04-01

    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 Ti2MnAl 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.

  12. The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti{sub 2}CrGe: A first principles study

    SciTech Connect

    Li, Jia; Zhang, Zhidong; Lu, Zunming; Xie, Hongxian; Fang, Wei; Li, Shaomin; Liang, Chunyong; Yin, Fuxing

    2015-11-15

    The Heusler alloy Ti{sub 2}CrGe is a stable L2{sub 1} phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti{sub 1}, Ti{sub 2}, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part of the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.

  13. Enhanced current-perpendicular-to-plane giant magnetoresistance effect in half-metallic NiMnSb based nanojunctions with multiple Ag spacers

    NASA Astrophysics Data System (ADS)

    Wen, Zhenchao; Kubota, Takahide; Yamamoto, Tatsuya; Takanashi, Koki

    2016-06-01

    Current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) heterostructure devices using half-metallic NiMnSb Heusler alloy electrodes with single, dual, and triple Ag spacers were fabricated. The NiMnSb alloy films and Ag spacers show (001) epitaxial growth in all CPP-GMR multilayer structures. The dual-spacer CPP-GMR nanojunction exhibited an enhanced CPP-GMR ratio of 11% (a change in the resistance-area product, ΔRA, of 3.9 mΩ μm2) at room temperature, which is approximately twice (thrice) of 6% (1.3 mΩ μm2) in the single-spacer device. The enhancement of the CPP-GMR effects in the dual-spacer devices could be attributed to improved interfacial spin asymmetry. Moreover, it was observed that the CPP-GMR ratios increased monotonically as the temperatures decreased. At 4.2 K, a CPP-GMR ratio of 41% (ΔRA = 10.5 mΩ μm2) was achieved in the dual-spacer CPP-GMR device. This work indicates that multispacer structures provide an efficient enhancement of CPP-GMR effects in half-metallic material-based CPP-GMR systems.

  14. Influence of the transition width on the magnetocaloric effect across the magnetostructural transition of Heusler alloys.

    PubMed

    Cugini, F; Porcari, G; Fabbrici, S; Albertini, F; Solzi, M

    2016-08-13

    We report a complete structural and magneto-thermodynamic characterization of four samples of the Heusler alloy Ni-Co-Mn-Ga-In, characterized by similar compositions, critical temperatures and high inverse magnetocaloric effect across their metamagnetic transformation, but different transition widths. The object of this study is precisely the sharpness of the martensitic transformation, which plays a key role in the effective use of materials and which has its origin in both intrinsic and extrinsic effects. The influence of the transition width on the magnetocaloric properties has been evaluated by exploiting a phenomenological model of the transformation built through geometrical considerations on the entropy versus temperature curves. A clear result is that a large temperature span of the transformation is unfavourable to the magnetocaloric performance of a material, reducing both isothermal entropy change and adiabatic temperature change obtainable in a given magnetic field and increasing the value of the maximum field needed to fully induce the transformation. The model, which is based on standard magnetometric and conventional calorimetric measurements, turns out to be a convenient tool for the determination of the optimum values of transformation temperature span in a trade-off between sheer performance and amplitude of the operating range of a material.This article is part of the themed issue 'Taking the temperature of phase transitions in cool materials'.

  15. Magnetic Compton scattering study of the Co2FeGa Heusler alloy: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Deb, Aniruddha; Itou, M.; Sakurai, Y.; Hiraoka, N.; Sakai, N.

    2001-02-01

    The spin density in Co2FeGa Heusler alloy has been measured in a magnetic Compton scattering experiment using 274-keV circularly polarized synchrotron radiation at the high energy inelastic scattering beamline (BL08W) at SPring-8, Japan. A detailed band-structure calculation including hyperfine field study was performed utilizing the generalized gradient corrected full-potential linear augmented plane-wave (FLAPW-GGA) method. The magnetic Compton profiles for the [100], [110], and [111] principal directions, reported here, show anisotropy in the momentum density which is in good agreement with the FLAPW-GGA results based on ferromagnetic ground state. The conduction electrons were found to have a negative spin polarization of 0.60μB, which is at variance with the prediction of a positive moment from the recent neutron data. In the calculation, 3d spin moment at the Co and Fe site was found to be 1.20μB and 2.66μB, and their respective contribution in the eg and t2g sub-bands are in excellent agreement with the earlier reported neutron-diffraction measurements. It is also seen from our calculated results that the Co and Fe moment are mainly eg in character.

  16. Localized magnetic moments in the Heusler alloy Rh2MnGe

    NASA Astrophysics Data System (ADS)

    Klaer, P.; Kallmayer, M.; Elmers, H. J.; Basit, L.; Thöne, J.; Chadov, S.; Felser, C.

    2009-04-01

    X-ray magnetic circular dichroism (XMCD) of core-level absorption (x-ray absorption spectroscopy, XAS) spectra in the soft x-ray region has been measured for the ferromagnetic Heusler alloy Rh2MnGe at the Rh M3,2 and Mn L3,2 edges. The ratio of Rh and Mn spin moments amounts to 0.05 which is smaller than the ratio of 0.1 determined by a local density approximation electronic band structure calculation. We have found that the orbital moments of the Rh 4d and Mn 3d states are very small. The observed Rh 2p XAS spectrum can be understood on the basis of the Rh 3d partial density of unoccupied states as is typical for metals. The observed features of the Mn 2p XAS and XMCD spectra are dominated by final state multiplets as is typical for oxides. The comparison of experimental and ab initio calculated XAS/XMCD spectra reveals a strong narrowing of the Mn 3d bands, indicating strongly localized Mn moments. The magnetic moments are considerably more localized for Rh2MnGe in comparison with the isoelectronic compound Co2MnGe. In spite of the strong localization of the Mn moment, the temperature dependences of sublattice magnetization are equal for the Mn and Rh sublattices in contrast to the prediction by a Heisenberg model. This might be attributed to the remaining itinerant character of the Rh moment.

  17. Suppression of the ferromagnetic order in the Heusler alloy Ni50Mn35In15 by hydrostatic pressure

    NASA Astrophysics Data System (ADS)

    Salazar Mejía, C.; Mydeen, K.; Naumov, P.; Medvedev, S. A.; Wang, C.; Hanfland, M.; Nayak, A. K.; Schwarz, U.; Felser, C.; Nicklas, M.

    2016-06-01

    We report on the effect of hydrostatic pressure on the magnetic and structural properties of the shape-memory Heusler alloy Ni50Mn35In15. Magnetization and x-ray diffraction experiments were performed at hydrostatic pressures up to 5 GPa using diamond anvil cells. Pressure stabilizes the martensitic phase, shifting the martensitic transition to higher temperatures, and suppresses the ferromagnetic austenitic phase. Above 3 GPa, where the martensitic-transition temperature approaches the Curie temperature in the austenite, the magnetization shows no longer indications of ferromagnetic ordering. We further find an extended temperature region with a mixture of martensite and austenite phases, which directly relates to the magnetic properties.

  18. Effect of the Chalcogenide Element Doping on the Electronic Properties of Co2FeAl Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Huang, Ting; Cheng, Xiao-min; Guan, Xia-wei; Miao, Xiang-shui

    2016-02-01

    The electronic properties of the typical Heusler compound Co2FeAl with chalcogenide element doping were investigated by means of first principles calculations within the local spin-density approximation (LSDA) + Hubbard U parameter (U). The calculations indicate that, only when 25% of the number of Al atoms is substituted by the chalcogenide element, the chalcogenide element-doped Co2FeAl shows the half metallic properties. The Fermi energy ( E F) of the 25% chalcogenide element-doped Co2FeAl is located in the middle of the gap of the minority states instead of around the top of the valence band as in Co2FeAl. Moreover, the band gap of 25% Te-doped Co2FeAl (0.80 eV) is wider than that of Co2FeAl (0.74 eV). These improved electronic structures will make 25% chalcogenide element-doped Co2FeAl more stable against temperature variation. Therefore, the expected excellent stability of the 25% chalcogenide element-doped Co2FeAl make it more suitable for spintronic applications than Co2FeAl.

  19. Investigation of the structural, electronic, and magnetic properties of Ni-based Heusler alloys from first principles

    NASA Astrophysics Data System (ADS)

    Qawasmeh, Yasmeen; Hamad, Bothina

    2012-02-01

    Density functional theory (DFT) calculations are performed to investigate the structural, electronic, magnetic, and elastic properties of Ni2MnZ (Z = B, Al, Ga, In) and Ni2FeZ (Z = Al, Ga) full Heusler alloys. The alloys are found to be metallic ferromagnets with total magnetic moments of about 4μB/f.u. and 3μB/f.u for Ni2MnZ and Ni2FeZ alloys, respectively. The Ni2MnAl and Ni2MnIn alloys are found to be stable at L21 phase, while the other alloys are more stable in the tetragonal phase with c/a ratios of 1.38 and 1.27 for Ni2MnB and Ni2MnGa, respectively and 1.35 for both Ni2FeAl and Ni2FeGa. The Ni2MnB alloy exhibits the highest electron spin polarization in its tetragonal phase, which is about 88% greater than that of L21 structure. However, the Ni2MnGa, Ni2FeAl, and Ni2FeGa alloys exhibit lower spin polarizations in their tetragonal phase than those at the L21. The most contribution of the total magnetic moments comes from Mn or Fe atoms, whereas Ni atoms exhibit much smaller magnetic moments. However, Z atoms have small induced magnetic moments, which are coupled antiferromagnetically with Ni, Mn and Fe.

  20. Consecutive magnetic and magnetocaloric transitions in herringbone nanostructured Heusler Mn50Ni41Sn9 alloy.

    PubMed

    Prasanna, A A; Ram, S; Fecht, H J

    2013-08-01

    A herringbone nanostructured Mn-rich Heusler Mn50Ni50-Sndelta (8 - 9) alloy exhibits tailored magnetocaloric properties in the martensite and ferro <-> paramagnetic transitions concur in a narrow temperature window. In a Sn --> Ni substitution 8 - 9, the martensite (M) <-- austenite (A) transition up-lifts adequately well above the room temperature - 310.5 K in the DSC thermogram and magnetization scanned with temperature. A noninterrupted heating following a cooling in DSC at a given rate gives a smaller enthalpy change deltaH(M <-- A) - deltaH(M --> A approximately equal to 282 mJ/g (deltaC(P)(M <-- A) - deltaC(P)(M --> A) approximately equal to 0.025 mJ/g-K in the heat capacity), i.e., the M <-> A transition process lacks a complete reversibility. Warming a zero-field cooled sample retains lower magnetization (sigma) at low fields B, e.g., by 58% over the field cooled value at 5 mT, wherein merely low field magnetic susceptibility imparts the magnetization process. A reversible thermal hysteresis thus the transition traces in cooling and heating. The field diminishes difference in two sigma-values progressively, e.g., only - 12% lasts at 5 T. The two curves bifurcate below 160 K (B-5 mT) and the gap grows exponentially over lower temperatures before sigma(M <-- A) gets steady near 60 K in a superparamagnetic (SPM) behavior. The SPM feature (follows the Langevin model) below a paramagnetic regime begins (> or = 250 K) before a ferromagnetic A-state lines-up the successive transitions. Temperature and frequency dependence ac and dc susceptibilities describe the surface spins dynamics.

  1. Ab-initio study of structural, elastic, thermal, electronic and magnetic properties of quaternary Heusler alloys CoMnCrZ (Z = Al, As, Si, Ge)

    NASA Astrophysics Data System (ADS)

    Mohamedi, Mohamed Walid; Chahed, Abbes; Amar, Amina; Rozale, Habib; Lakdja, Abdelaziz; Benhelal, Omar; Sayede, Adlane

    2016-12-01

    First-principles approach is used to study the structural, electronic and magnetic properties of CoMnCrZ (Z = Al, Si, Ge and As) quaternary Heusler compounds, using full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation (GGA). The computed equilibrium lattice parameters agree well with the available theoretical data. The obtained negative formation energy shows that CoMnCrZ (Z = Al, Si, Ge, As) compounds have strong structural stability. The elastic constants Cij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, sound velocities, Debye temperature and melting temperature were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants Cij. Our calculations with the GGA approximation predict that CoMnCrGe, CoMnCrAl, CoMnCrSi and CoMnCrAs are half-metallic ferrimagnets (HMFs) with a half-metallic gap EHM of 0.03 eV, 0.19 eV, 0.34 eV and 0.50 eV for, respectively. We also find that the half-metallicity is maintained on a wide range of lattice constants.

  2. Evolution of the electronic structure and physical properties of Fe2MeAl (Me = Ti, V, Cr) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Shreder, E.; Streltsov, S. V.; Svyazhin, A.; Makhnev, A.; Marchenkov, V. V.; Lukoyanov, A.; Weber, H. W.

    2008-01-01

    We present the results of experiments on the optical, electrical and magnetic properties and electronic structure and optical spectrum calculations of the Heusler alloys Fe2TiAl, Fe2VAl and Fe2CrAl. We find that the drastic transformation of the band spectrum, especially near the Fermi level, when replacing the Me element (Me = Ti, V, Cr), is accompanied by a significant change in the electrical and optical properties. The electrical and optical properties of Fe2TiAl are typical for metals. The abnormal behavior of the electrical resistivity and the optical properties in the infrared range for Fe2VAl and Fe2CrAl are determined by electronic states at the Fermi level. Both the optical spectroscopic measurements and the theoretical calculations demonstrate the presence of low-energy gaps in the band spectrum of the Heusler alloys. In addition, we demonstrate that the formation of Fe clusters may be responsible for the large enhancement of the total magnetic moment in Fe2CrAl.

  3. First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

    NASA Astrophysics Data System (ADS)

    Qi, Santao; Zhang, Chuan-Hui; Chen, Bao; Shen, Jiang

    2015-08-01

    In this study, we have investigated the structural, electronic, magnetic and elastic properties of the full-Heusler Cr2MnAl alloy in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results showed that Cr2MnAl was stable in ferrimagnetic configuration and crystallized in the Hg2CuTi-type structure. From the band structure and density of states calculation results, we concluded that Cr2MnAl belongs to a kind of half-metallic compound with an indirect band gap of 0.37 eV. Immediately thereafter, we have analyzed the origin of half-metallic band gap. The total magnetic moment of Cr2MnAl at the stable state is - 2μB per formula unit, obeying the Slater-Pauling rule Mt = Zt - 24. In addition, various mechanical properties have been obtained and discussed based on the three principle elastic tensor elements C11,C12 and C44 for the first time in the present work. We expect that our calculated results may trigger the application of Cr2MnAl in future spintronics field.

  4. Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111).

    PubMed

    Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E; Sanchez, Ana M; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M; Hasnip, Philip J; Hase, Thomas; Bell, Gavin R; Hirohata, Atsufumi; Lazarov, Vlado K

    2016-11-21

    Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors.

  5. Fate of half-metallicity near interfaces: the case of NiMnSb/MgO and NiMnSi/MgO.

    PubMed

    Zhang, Rui-Jing; Eckern, Ulrich; Schwingenschlögl, Udo

    2014-08-27

    The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces.

  6. Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

    NASA Astrophysics Data System (ADS)

    Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E.; Sanchez, Ana M.; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hasnip, Philip J.; Hase, Thomas; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

    2016-11-01

    Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors.

  7. Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

    PubMed Central

    Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E.; Sanchez, Ana M.; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hasnip, Philip J.; Hase, Thomas; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

    2016-01-01

    Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors. PMID:27869132

  8. Magnetostructural martensitic transformations with large volume changes and magneto-strains in all-d-metal Heusler alloys

    NASA Astrophysics Data System (ADS)

    Wei, Z. Y.; Liu, E. K.; Li, Y.; Han, X. L.; Du, Z. W.; Luo, H. Z.; Liu, G. D.; Xi, X. K.; Zhang, H. W.; Wang, W. H.; Wu, G. H.

    2016-08-01

    The all-d-metal Mn2-based Heusler ferromagnetic shape memory alloys Mn50Ni40-xCoxTi10 (x = 8 and 9.5) are realized. With a generic comparison between d-metal Ti and main-group elements in lowering the transformation temperature, the magnetostructural martensitic transformations are established by further introducing Co to produce local ferromagnetic Mn-Co-Mn configurations. A 5-fold modulation and (3, -2) stacking of [00 10] of martensite are determined by X-ray diffraction and HRTEM analysis. Based on the transformation, a large magneto-strain of 6900 ppm and a large volume change of -2.54% are observed in polycrystalline samples, which makes the all-d-metal magnetic martensitic alloys of interest for magnetic/pressure multi-field driven applications.

  9. Soft x-ray magnetic circular dichroism of L21-type Co2FeGa Heusler alloy

    NASA Astrophysics Data System (ADS)

    Umetsu, R. Y.; Nakamura, T.; Kobayashi, K.; Kainuma, R.; Sakuma, A.; Fukamichi, K.; Ishida, K.

    2010-03-01

    Spin and orbital magnetic moments of the L21-type Co2FeGa Heusler alloy have been investigated using x-ray magnetic circular dichroism spectra in the soft x-ray region. From the spectra of the L2,3-edge of Co and Fe, the ratios of the orbital magnetic moment to the spin magnetic moment Morb/Mspin are estimated to be 0.06 for Co and 0.02 for Fe, in agreement with the available theoretical values. The orbital magnetic moments of these two elements are small in line with theoretical results, reflecting the high symmetry of the L21-type crystal structure. Furthermore, it has been confirmed that the magnetic moment of Ga is induced in the present alloy.

  10. First principle study of structural, electronic and magnetic properties of half-Heusler IrCrZ (Z=Ge, As, sn and sb) compounds

    NASA Astrophysics Data System (ADS)

    Allaf Behbahani, Marzieh; Moradi, Mahmood; Rostami, Mohammad; Davatolhagh, Saeed

    2016-05-01

    First-principle calculations based on the density functional theory for new half-Heusler IrCrZ (Z=Ge, As, Sn and Sb) alloys are performed. It is found that the half-Heusler IrCrGe and IrCrSn compounds have an antiferromagnetic ground state while the ferromagnetic state is more stable than the antiferromagnetic and non-magnetic states for both IrCrAs and IrCrSb compounds. IrCrAs and IrCrSb exhibit half-metallic property with integer magnetic moments of 2.00 μB per formula unit and half-metallic gaps of 0.28 and 0.27 eV at their equilibrium volume, respectively. In addition, the density of states (DOSs) and band structures of IrCrAs and IrCrSb compounds are studied and the origin of their half-metallic gaps are discussed in detail. The estimation of Curie temperatures of IrCrAs and IrCrSb compounds is performed within the mean field approximation (MFA). The Curie temperatures of IrCrAs and IrCrSb are estimated to be 1083 and 1470 K, respectively. The stability of the half-metallicity in IrCrAs and IrCrSb compounds with the variation of lattice constant are also investigated.

  11. Pressure dependence of half metallic behavior of Co{sub 2}VZ (Z=Si, Ge)-An ab initio Study

    SciTech Connect

    Seema, K. Kumar, Ranjan

    2014-04-24

    The structural, electronic and magnetic properties of Co-based Heusler compounds Co{sub 2}VZ (Z=Si, Ge) under pressure are studied using first-principles density functional theory. The total magnetic moment decreases on compression. Under application of external pressure, the valence band and conduction band are shifted downward which leads to modification of electronic structure. True half metallic to nearly half metallic transition is observed at 30 GPa, 50 GPa for Co{sub 2}VSi and Co{sub 2}VGe respectively. Around 100 GPa, Co{sub 2}VGe shows complete metallic behavior. The half metal to metal transition is accompanied by quenching of magnetic moment.

  12. Thermoelectric properties of fine-grained FeVSb half-Heusler alloys tuned to p-type by substituting vanadium with titanium

    SciTech Connect

    Zou, Minmin; Li, Jing-Feng; Kita, Takuji

    2013-02-15

    Fine-grained Ti-doped FeVSb half-Heusler alloys were synthesized by combining mechanical alloying and spark plasma sintering and their thermoelectric properties were investigated with an emphasis on the influences of Ti doping and phase purity. It was found that substituting V with Ti can change the electrical transport behavior from n-type to p-type due to one less valence electron of Ti than V, and the sample with nominal composition FeV{sub 0.8}Ti{sub 0.4}Sb exhibits the largest Seebeck coefficient and the maximum power factor. By optimizing the sintering temperature and applying annealing treatment, the power factor is significantly improved and the thermal conductivity is reduced simultaneously, resulting in a ZT value of 0.43 at 500 Degree-Sign C, which is relatively high as for p-type half-Heusler alloys containing earth-abundant elements. - Graphical abstract: Fine-grained Ti-doped FeVSb alloys were prepared by the MA-SPS method. The maximum ZT value reaches 0.43 at 500 Degree-Sign C, which is relatively high for p-type half-Heusler alloys. Highlights: Black-Right-Pointing-Pointer Ti-doped FeVSb half-Heusler alloys were synthesized by combining MA and SPS. Black-Right-Pointing-Pointer Substituting V with Ti changes the electrical behavior from n-type to p-type. Black-Right-Pointing-Pointer Thermoelectric properties are improved by optimizing sintering temperature. Black-Right-Pointing-Pointer Thermoelectric properties are further improved by applying annealing treatment. Black-Right-Pointing-Pointer A high ZT value of 0.43 is obtained at 500 Degree-Sign C for p-type Ti-doped FeVSb alloys.

  13. Galvanomagnetic properties of Fe{sub 2}YZ (Y = Ti, V, Cr, Mn, Fe, Ni; Z = Al, Si) heusler alloys

    SciTech Connect

    Kourov, N. I. Marchenkov, V. V.; Belozerova, K. A.; Weber, H. W.

    2015-11-15

    The Hall effect and the magnetoresistance of Fe{sub 2}YZ Heusler alloys, where Y = Ti, V, Cr, Mn, Fe, and Ni, are the 3d transition metals and Z = Al and Si are the s, p elements of the third period of the periodic table, are studied at T = 4.2 K in magnetic fields H ≤ 100 kOe. It is shown that, in the high-field limit (H > 10 kOe), the value and the sign of the normal (R{sub 0}) and anomalous (R{sub s}) Hall coefficients change anomalously during transition from paramagnetic (Y = Ti, V) to ferromagnetic (Y = Cr, Mn, Fe, Ni) alloys. These coefficients have different signs for all alloys. Constant R{sub s} in the ferromagnetic alloys is positive, proportional to the residual resistivity ratio (R{sub s} ∝ ρ{sub 0}{sup 3.1}), and inversely proportional to spontaneous magnetization. The magnetoresistance of the alloys is a few percent and has a negative sign. A positive addition to transverse magnetoresistance is only detected in high magnetic fields, H > 10 kOe.

  14. Martensitic transition, magnetic, magnetocaloric and exchange bias properties of Fe-substituted Mn-Ni-Sn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Sharma, Jyoti; Suresh, K. G.

    2016-12-01

    In this report, effect of Fe substitution on martensitic transition, magnetic, magnetocaloric and exchange bias (EB) properties of Mn50Ni40-xFexSn10 (x=0, 0.5, 1, 1.5, 2 and 3) Heusler alloys series has been investigated systematically. Fe substitution has been found to affect the ferromagnetic/antiferromagnetic interactions significantly in both the martensite and austenite phases. Martensitic transition temperature decreases with increasing Fe content, which is attributed to the decrease in number of average valence electrons per atom (e/a ratio) of these alloys. Large magnetic entropy change (ΔSM) and refrigerant capacity (RC) have been observed in these alloys, as a maximum ΔSM of 12.6 J/kg. K is observed for composition x=0.5. Present alloys have also been found to show large exchange bias properties, as maximum exchange bias fields (HEB) of 890 Oe and 810 Oe are observed for x=0 and 0.5, respectively at 5 K. Composition and temperature dependencies of EB are associated with the change in exchange anisotropy at interfaces of competing magnetic phases. Study of minor loop and training effect also corroborates with the presence of EB in these alloys.

  15. Galvanomagnetic properties of Fe2YZ (Y = Ti, V, Cr, Mn, Fe, Ni; Z = Al, Si) heusler alloys

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Marchenkov, V. V.; Belozerova, K. A.; Weber, H. W.

    2015-11-01

    The Hall effect and the magnetoresistance of Fe2YZ Heusler alloys, where Y = Ti, V, Cr, Mn, Fe, and Ni, are the 3 d transition metals and Z = Al and Si are the s, p elements of the third period of the periodic table, are studied at T = 4.2 K in magnetic fields H ≤ 100 kOe. It is shown that, in the high-field limit ( H > 10 kOe), the value and the sign of the normal ( R 0) and anomalous ( R s ) Hall coefficients change anomalously during transition from paramagnetic (Y = Ti, V) to ferromagnetic (Y = Cr, Mn, Fe, Ni) alloys. These coefficients have different signs for all alloys. Constant R s in the ferromagnetic alloys is positive, proportional to the residual resistivity ratio ( R s ∝ ρ 0 3.1 ), and inversely proportional to spontaneous magnetization. The magnetoresistance of the alloys is a few percent and has a negative sign. A positive addition to transverse magnetoresistance is only detected in high magnetic fields, H > 10 kOe.

  16. Uniaxial-stress tuned large magnetic-shape-memory effect in Ni-Co-Mn-Sb Heusler alloys

    NASA Astrophysics Data System (ADS)

    Salazar Mejía, C.; Küchler, R.; Nayak, A. K.; Felser, C.; Nicklas, M.

    2017-02-01

    Combined strain and magnetization measurements on the Heusler shape-memory alloys Ni45Co5Mn38Sb12 and Ni44Co6Mn38Sb12 give evidence for strong magneto-structural coupling. The sample length changes up to 1% at the martensitic transformation, between a ferromagnetic, austenitic phase at high temperatures and a weakly magnetic, low-symmetry martensitic phase at lower temperatures. Under moderate uniaxial stress, the change in the sample length increases to and saturates at about 3%, pointing to stabilization of a single martensitic variant. A reverse martensitic transformation can also be induced by applying magnetic field: we find that within the temperature range of thermal hysteresis of the martensitic transformation, applying a field can induce a metastable expansion of the sample, while at slightly lower temperatures, the field response is reversible. These findings provide key information for future use of Ni(Co)-Mn-Sb-based Heusler compounds in, e.g., actuators and mechanical switches.

  17. Half-metallic zigzag carbon nanotube dots.

    PubMed

    Hod, Oded; Scuseria, Gustavo E

    2008-11-25

    A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized ground state, where opposite spins are localized at the two zigzag edges in a long-range antiferromagnetic-type configuration. Relative stability analysis of the different spin states indicates that, for the shorter segments, spin-ordering should be present even at room temperature. The energy gap between the highest occupied and the lowest unoccupied molecular orbitals of the finite systems is found to be inversely proportional to the nanotube's segment lengths, suggesting a route to control their electronic properties. Similar to the case of zigzag graphene nanoribbons, half-metallic behavior is obtained under the influence of an external axial electric field.

  18. Half-metallic diluted antiferromagnetic semiconductors.

    PubMed

    Akai, H; Ogura, M

    2006-07-14

    The possibility of half-metallic antiferromagnetism, a special case of ferrimagnetism with a compensated magnetization, in the diluted magnetic semiconductors is highlighted on the basis of the first-principles electronic structure calculation. As typical examples, the electrical and magnetic properties of II-VI compound semiconductors doped with 3d transition metal ion pairs--(V, Co) and (Fe, Cr)--are discussed.

  19. EDITORIAL: Cluster issue on Heusler compounds and devices Cluster issue on Heusler compounds and devices

    NASA Astrophysics Data System (ADS)

    Felser, Claudia; Hillebrands, Burkard

    2009-04-01

    This is the third cluster issue of Journal Physics D: Applied Physics devoted to half-metallic Heusler compounds and devices utilizing this class of materials. Heusler compounds are named after Fritz Heusler, the owner of a German copper mine, the Isabellenhütte, who discovered this class of materials in 1903 [1]. He synthesized mixtures of Cu2Mn alloys with various main group metals Z = Al, Si, Sn, Sb, which became ferromagnetic despite all constituents being non-magnetic. The recent success story of Heusler compounds began in 1983 with the discovery of the half-metallic electronic structure in NiMnSb [2] and Co2MnZ [3], making these and similar materials, in particular PtMnSb, also useful for magneto-optical data storage media applications due to their high Kerr rotation. The real breakthrough, however, came in 2000 with the observation of a large magnetoresistance effect in Co2Cr0.6Fe0.4Al [4]. The Co2YZ (Y = Ti, Cr, Mn, Fe) compounds are a special class of materials, which follow the Slater-Pauling rule [5], and most of them are half-metallic bulk materials. The electronic structure of Heusler compounds is well understood [6] and Curie temperatures up to 1100 K have been observed [7]. In their contribution to this cluster issue, Thoene et al predict that still higher Curie temperatures can be achieved. A breakthrough from the viewpoint of materials design is the synthesis of nanoparticles of Heusler compounds as reported in the contribution by Basit et al. Nano-sized half- metallic ferromagnets will open new directions for spintronic applications. The challenge, however, is still to produce spintronic devices with well defined interfaces to take advantage of the half-metallicity of the electrodes. Several groups have succeeded in producing excellent tunnel junctions with high magnetoresistance effects at low temperatures and decent values at room temperature [8-11]. Spin-dependent tunnelling characteristics of fully epitaxial magnetic tunnel junctions with a

  20. Growth temperature dependent structural and magnetic properties of epitaxial Co{sub 2}FeAl Heusler alloy films

    SciTech Connect

    Qiao, Shuang; Nie, Shuaihua; Zhao, Jianhua; Zhang, Xinhui

    2013-06-21

    The structural and magnetic properties of a series of Co{sub 2}FeAl Heusler alloy films grown on GaAs(001) substrate by molecular beam epitaxy have been studied. The epitaxial Co{sub 2}FeAl films with an ordered L{sub 21} structure have been successfully obtained at growth temperature of 433 K, with an in-plane cubic magnetic anisotropy superimposed with an unusual uniaxial magnetic anisotropy. With increasing growth temperature, the ordered L{sub 21} structure degrades. Meanwhile, the uniaxial anisotropy decreases and eventually disappears above 673 K. The interfacial bonding between As and Co or Fe atom is suggested to be responsible for the additional uniaxial anisotropy.

  1. B2+L2{sub 1} ordering in Co{sub 2}MnAl Heusler alloy

    SciTech Connect

    Vinesh, A.; Sudheesh, V. D.; Lakshmi, N.; Venugopalan, K.

    2014-04-24

    Magnetic and structural properties of B2 ordered Co{sub 2}MnAl Heusler alloy have been studied by X-ray diffraction and DC magnetization techniques. X-ray diffractogram shows the structure is of B2 type with preferential site disorder between Mn and Al atoms and presence of a small L2{sub 1} phase. DC magnetization studies at low temperature establish that the antiferromagnetic nature arises mainly due to the antiparallel coupling of spin moments of 3d electrons of Co with Mn atoms. Curie temperature (T{sub c}) is 733 K which is close to T{sub c} of the L2{sub 1} phase.

  2. Pulsed high-magnetic-field experiments: New insights into the magnetocaloric effect in Ni-Mn-In Heusler alloys

    SciTech Connect

    Salazar Mejía, C. Nayak, A. K.; Felser, C.; Nicklas, M.; Ghorbani Zavareh, M.; Wosnitza, J.; Skourski, Y.

    2015-05-07

    The present pulsed high-magnetic-field study on Ni{sub 50}Mn{sub 35}In{sub 15} gives an extra insight into the thermodynamics of the martensitic transformation in Heusler shape-memory alloys. The transformation-entropy change, ΔS, was estimated from field-dependent magnetization experiments in pulsed high magnetic fields and by heat-capacity measurements in static fields. We found a decrease of ΔS with decreasing temperature. This behavior can be understood by considering the different signs of the lattice and magnetic contributions to the total entropy. Our results further imply that the magnetocaloric effect will decrease with decreasing temperature and, furthermore, the martensitic transition is not induced anymore by changing the temperature in high magnetic fields.

  3. Effect of compositional and antisite disorder on the electronic and magnetic properties of Ni-Mn-In Heusler alloy.

    PubMed

    Borgohain, Parijat; Sahariah, Munima B

    2015-05-08

    A systematic study has been done on the electronic and magnetic properties of metamagnetic Ni-Mn-In Heusler alloy with compositional and structural (anti-site) disorder at high temperature austenite phase. The electronic structure calculation shows an increasing Mn-Ni hybridization which occurs due to the decrease in Mn-Ni bond length as the system approaches martensite phase. The results obtained from magnetic moment calculations follow a similar trend to the previous experimental and theoretical results. The magnetic coupling parameters, Jij, obtained from the ab initio calculation explains the presence of competing ferromagnetic (FM) and antiferromagnetic (AFM) interactions in the system and the dominating AFM interactions nearer to the martensite phase.

  4. Static and dynamic magnetic properties of epitaxial Co{sub 2}FeAl Heusler alloy thin films

    SciTech Connect

    Ortiz, G.; Gabor, M. S.; Petrisor, T. Jr.; Boust, F.; Issac, F.; Tiusan, C.; Hehn, M.; Bobo, J. F.

    2011-04-01

    Structural and magnetic properties of epitaxial Co{sub 2}FeAl Heusler alloy thin films were investigated. Films were deposited on single crystal MgO (001XS) substrates at room temperature, followed by an annealing process at 600 deg. C. MgO and Cr buffer layers were introduced in order to enhance crystalline quality, and improve magnetic properties. Structural analyses indicate that samples have grown in the B2 ordered epitaxial structure. VSM measures show that the MgO buffered sample displays a magnetization saturation of 1010 {+-} 30 emu/cm{sup 3}, and Cr buffered sample displays a magnetization saturation of 1032 {+-} 40 emu/cm{sup 3}. Damping factor was studied by strip-line ferromagnetic resonance measures. We observed a maximum value for the MgO buffered sample of about 8.5 x 10{sup -3}, and a minimum value of 3.8 x 10{sup -3} for the Cr buffered one.

  5. Effect of graphene tunnel barrier on Schottky barrier height of Heusler alloy Co2MnSi/graphene/n-Ge junction

    NASA Astrophysics Data System (ADS)

    Gui-fang, Li; Jing, Hu; Hui, Lv; Zhijun, Cui; Xiaowei, Hou; Shibin, Liu; Yongqian, Du

    2016-02-01

    We demonstrate that the insertion of a graphene tunnel barrier between Heusler alloy Co2MnSi and the germanium (Ge) channel modulates the Schottky barrier height and the resistance-area product of the spin diode. We confirm that the Fermi level is depinned and a reduction in the electron Schottky barrier height (SBH) occurs following the insertion of the graphene layer between Co2MnSi and Ge. The electron SBH is modulated in the 0.34 eV-0.61 eV range. Furthermore, the transport mechanism changes from rectifying to symmetric tunneling following the insertion. This behavior provides a pathway for highly efficient spin injection from a Heusler alloy into a Ge channel with high electron and hole mobility. Project supported by the National Natural Science Foundation of China (Grant No. 61504107) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. 3102014JCQ01059 and 3102015ZY043).

  6. Enhancement of magnetocaloric properties near room temperature in Ga-doped Ni50Mn34.5In15.5 Heusler-type alloy

    NASA Astrophysics Data System (ADS)

    Takeuchi, A. Y.; Guimarães, C. E.; Passamani, E. C.; Larica, C.

    2012-05-01

    A martensitic Ni50Mn34.5In15.5 Heusler-type alloy doped with Ga was studied by x-ray diffractometry and magnetization measurements. Ga-doping does not affect the austenitic phase transition but shifts the martensitic phase transformation towards room temperature, producing an enhancement of the magnetic entropy change (ΔSM) in that temperature region. Large ΔSM-values in the Ga-doped samples are attained for an applied field of 30 kOe as opposed to the field of 50 kOe commonly found for the un-doped cases. These effects (enhancement of ΔSM-values, shift to temperatures close to 300 K, and large ΔSM-values at lower applied fields) make the Ga-doped Ni50Mn34.5In15.5 Heusler-type alloys good candidates for technological applications as a solid refrigerant.

  7. Spin transport in half-metallic ferromagnets

    NASA Astrophysics Data System (ADS)

    Ohnuma, Y.; Matsuo, M.; Maekawa, S.

    2016-11-01

    We theoretically investigate spin transport in half-metallic ferromagnets at finite temperatures. The side-jump and skew-scattering contributions to spin Hall conductivity are derived using the Kubo formula. The electron-magnon interaction causes a finite density of states in the energy gap of the minority-spin band and induces spin Hall conductivity. We show that spin Hall conductivity is proportional to T3 /2, with T being temperature, and is sensitive to T . We propose that spin Hall conductivity may be a tool to study the minority-spin state.

  8. High-field magnetization of heusler alloys Fe2 XY ( X = Ti, V, Cr, Mn, Fe, Co, Ni; Y = Al, Si)

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Marchenkov, V. V.; Korolev, A. V.; Belozerova, K. A.; Weber, H. W.

    2015-10-01

    The magnetization curves of ferromagnetic Heusler alloys Fe2 XY (where X = Ti, V, Cr, Mn, Fe, Co, Ni are transition 3 d elements and Y = Al, Si are the s and p elements of the third period of the Periodic Table) have been measured at T = 4.2 K in the field range H ≤ 70 kOe. It has been shown that the high-field ( H ≥ 20 kOe) magnetization is described within the Stoner model.

  9. Anomalous quantized conductance in a half-metal/topological superconductor/half-metal junction.

    PubMed

    Ren, C D; Chan, K S; Wang, J

    2014-04-30

    The composite topological superconductor (TS), which is made of one-dimensional spin-orbit coupled nanowire with proximity-induced superconductivity from an s-wave superconductor, is not a pure p-wave superconductor, but has a suppressed s-wave pairing. We calculate the conductance spectrum of a half-metal/TS/half-metal junction in order to probe the pairing states and the spin texture of the p-wave pairing. It is found that, besides the regular quantized conductance peak contributed by Majorana fermions (MFs) when the half-metal magnetization is parallel to the MF spin, an anomalous quantized conductance peak exists when they are almost antiparallel. The physical origin is the MF-assisted local Andreev reflection to condense s-wave pairings. The anomalous quantized conductance is also confirmed by the Kitaev's p-wave model with a nonzero s-wave pairing. The findings might provide a new way to find the MF.

  10. First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

    NASA Astrophysics Data System (ADS)

    Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aïssa, Brahim

    2017-01-01

    We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew-Burke-Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

  11. Efficient spin injector scheme based on Heusler materials.

    PubMed

    Chadov, Stanislav; Graf, Tanja; Chadova, Kristina; Dai, Xuefang; Casper, Frederick; Fecher, Gerhard H; Felser, Claudia

    2011-07-22

    We present a rational design scheme intended to provide stable high spin polarization at the interfaces of the magnetoresistive junctions by fulfilling the criteria of structural and chemical compatibilities at the interface. This can be realized by joining the semiconducting and half-metallic Heusler materials with similar structures. The present first-principles calculations verify that the interface remains half-metallic if the nearest interface layers effectively form a stable Heusler material with the properties intermediately between the surrounding bulk parts. This leads to a simple rule for selecting the proper combinations.

  12. Electronic specific heat coefficient and magnetic properties of L21 phase in Co2YGa (Y = Cr, Mn and Fe) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Umetsu, R. Y.; Endo, N.; Fujita, A.; Kainuma, R.; Sakuma, A.; Fukamichi, K.; Ishida, K.

    2010-01-01

    The electronic specific heat coefficient γ, and the high field susceptibility χhf of the L21 phase in Co-based Heusler alloys were investigated in order to relate these properties to the spin polarization P. The γ-values of Co2CrGa, Co2MnGa and Co2FeGa alloys are comparable to the theoretical values of the total density of states at the Fermi energy. The value of χhf for Co2CrGa alloy having a high spin polarization of about 95% is significantly low on the order of 10-4 μB/f.u.-T. In contrast, χhf for Co2FeGa alloy having a theoretical P value of 37% is one order larger than that for Co2CrGa alloy. These results imply that there is a relation between χhf and P of the present Co-based Heusler alloys.

  13. First-principles study of martensitic transformation and magnetic properties of carbon doped Ni-Mn-Sn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Xiao, Haibo; Yang, Changping; Wang, Ruilong; Xu, Linfang; Liu, Guozhen; Marchenkov, V. V.

    2016-10-01

    The magnetic properties, structural stabilities and martensitic transformation of carbon doped Ni-Mn-Sn Heusler alloys are investigated by means of ab initio calculations in framework of the density functional theory. The results of calculations have shown that the martensitic transformation can be realized in all series of carbon doped Ni2Mn1.5Sn0.5 - xCx alloys with tetragonal ratio of 1.34, 1.40,1.42 and 1.44, respectively for x = 0.125 , 0.25 , 0.375 and 0.5. The DOS peak at the Fermi level almost disappearing in the tetragonal phase near the Fermi level is the evidence of triggering martensitic transformation which is due to the structural Jahn-Teller effect. We have also found that the difference between the austenitic and martensitic phases increases with increasing carbon content, which implies an enhancement of the martensitic phase transition temperature (TM). Besides, the electron density difference shows the enhancement of bonding between Mn and carbon atoms with the distortion taken place.

  14. Tuning the magnetocaloric properties of the Ni2+xMn1-xSn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Mukadam, M. D.; Yusuf, S. M.; Bhatt, Pramod

    2013-05-01

    We report the effect of Ni substitution on the magnetic properties of polycrystalline Ni2+xMn1-xSn (x = 0, 0.05, and 0.1) Heusler alloys using the magnetization and neutron diffraction measurement techniques. The paramagnetic to ferromagnetic transition temperature (Curie temperature, TC) has been tuned with the substitution of Ni at the Mn sites (TC≈ 349, 337, and 317 K for x = 0, 0.05, and 0.1 samples, respectively) without a significant reduction in the magnetic entropy change -ΔSM. For a magnetic field change from 0 to 5 T, -ΔSM of 2.9, 2.5, and 2.2 J kg-1 K-1 have been observed for x = 0, 0.05, and 0.1 samples, respectively. From the neutron diffraction study, it has been found that with increasing x, the Mn site ordered moment decreases. -ΔSM as a function of changing magnetic field and Curie temperature follows the molecular mean field model. The studied Ni2+xMn1-xSn alloys, with their nontoxic constituent elements and low-cost, can be used for magnetic cooling over a wide temperature range of 278-379 K covering room temperature.

  15. Ab initio calculations and synthesis of the off-stoichiometric half-Heusler phase Ni{sub 1-x}Mn{sub 1+x}Sb

    SciTech Connect

    Ekholm, M.; Larsson, P.; Alling, B.; Helmersson, U.; Abrikosov, I. A.

    2010-11-15

    We perform a combined theoretical and experimental study of the phase stability and magnetism of the off-stoichiometric Ni{sub 1-x}Mn{sub 1+x}Sb in the half-Heusler crystal phase. Our work is motivated by the need for strategies to engineer the magnetism of potentially half-metallic materials, such as NiMnSb, for improved performance at elevated temperatures. By means of ab initio calculations we investigate Ni{sub 1-x}Mn{sub 1+x}Sb over the whole composition range 0{<=}x{<=}1 of Ni replacing Mn and show that at relevant temperatures, the half-Heusler phase should be thermodynamically stable up to at least x=0.20 with respect to the competing C38 structure of Mn{sub 2}Sb. Furthermore we find that half-Heusler Ni{sub 1-x}Mn{sub 1+x}Sb retains half-metallic band structure over the whole concentration range and that the magnetic moments of substitutional Mn{sub Ni} atoms display magnetic exchange interactions an order of magnitude larger than the Ni-Mn interaction in NiMnSb. We also demonstrate experimentally that the alloys indeed can be created by synthesizing off-stoichiometric Ni{sub 1-x}Mn{sub 1+x}Sb films on MgO substrates by means of magnetron sputtering.

  16. Half-metallic superconducting triplet spin valve

    NASA Astrophysics Data System (ADS)

    Halterman, Klaus; Alidoust, Mohammad

    2016-08-01

    We theoretically study a finite-size S F1N F2 spin valve, where a normal metal (N ) insert separates a thin standard ferromagnet (F1) and a thick half-metallic ferromagnet (F2). For sufficiently thin superconductor (S ) widths close to the coherence length ξ0, we find that changes to the relative magnetization orientations in the ferromagnets can result in substantial variations in the transition temperature Tc, consistent with experimental results [Singh et al., Phys. Rev. X 5, 021019 (2015), 10.1103/PhysRevX.5.021019]. Our results demonstrate that, in good agreement with the experiment, the variations are largest in the case where F2 is in a half-metallic phase and thus supports only one spin direction. To pinpoint the origins of this strong spin-valve effect, both the equal-spin f1 and opposite-spin f0 triplet correlations are calculated using a self-consistent microscopic technique. We find that when the magnetization in F1 is tilted slightly out of plane, the f1 component can be the dominant triplet component in the superconductor. The coupling between the two ferromagnets is discussed in terms of the underlying spin currents present in the system. We go further and show that the zero-energy peaks of the local density of states probed on the S side of the valve can be another signature of the presence of superconducting triplet correlations. Our findings reveal that for sufficiently thin S layers, the zero-energy peak at the S side can be larger than its counterpart in the F2 side.

  17. Simultaneous large enhancements in thermopower and electrical conductivity of bulk nanostructured half-Heusler alloys.

    PubMed

    Makongo, Julien P A; Misra, Dinesh K; Zhou, Xiaoyuan; Pant, Aditya; Shabetai, Michael R; Su, Xianli; Uher, Ctirad; Stokes, Kevin L; Poudeu, Pierre F P

    2011-11-23

    Large reductions in the thermal conductivity of thermoelectrics using nanostructures have been widely demonstrated. Some enhancements in the thermopower through nanostructuring have also been reported. However, these improvements are generally offset by large drops in the electrical conductivity due to a drastic reduction in the mobility. Here, we show that large enhancements in the thermopower and electrical conductivity of half-Heusler (HH) phases can be achieved simultaneously at high temperatures through coherent insertion of nanometer scale full-Heusler (FH) inclusions within the matrix. The enhancements in the thermopower of the HH/FH nanocomposites arise from drastic reductions in the "effective" carrier concentration around 300 K. Surprisingly, the mobility increases drastically, which compensates for the decrease in the carrier concentration and minimizes the drop in the electrical conductivity. Interestingly, the carrier concentration in HH/FH nanocomposites increases rapidly with temperature, matching that of the HH matrix at high temperatures, whereas the temperature dependence of the mobility significantly deviates from the typical T(-α) law and slowly decreases (linearly) with rising temperature. This remarkable interplay between the temperature dependence of the carrier concentration and mobility in the nanocomposites results in large increases in the power factor at 775 K. In addition, the embedded FH nanostructures also induce moderate reductions in the thermal conductivity leading to drastic increases in the ZT of HH(1 - x)/FH(x) nanocomposites at 775 K. By combining transmission electron microscopy and charge transport data, we propose a possible charge carrier scattering mechanism at the HH/FH interfaces leading to the observed anomalous electronic transport in the synthesized HH(1 - x)/FH(x) nanocomposites.

  18. Spin polarization in half-metallic ferromagnets

    NASA Astrophysics Data System (ADS)

    Biasini, M.; Mills, A. P., Jr.

    2005-03-01

    Ferromagnetic contacts for spin injection and analysis are key components determining the performance of spintronic devices. For practical applications the materials for these contacts should have a high electron spin polarization at the Fermi surface (FS) at room temperature. We need to develop suitable new high Curie-temperature ferromagnets from the class of half metallic compounds that are theoretically ideal for spintronics [1]. We point out that a polarized slow positron probe combined with the two-dimensional angular correlation of annihilation radiation (2D-ACAR) technique [2] would allow unambiguous, direct, room-temperature determinations of the spin polarization of the conducting electrons at the FS of important candidate spintronic ferromagnetic thin films and single crystals. The electron spin polarization at the FS may be deduced directly from the amplitudes of the discontinuities in the electron occupation number at the Fermi momentum for two directions of the polarization of a positron probe relative to the saturating magnetic field direction [3]. Work supported in part by NSF grants DMR 0216927 and PHY 0140382 and by DOD/DARPA/DMEA, Award DMEA90-02-2-0216. [1] I. Zutic et al., Rev. Mod. Phys. 76, 323 (2004).[2] S. Berko, in Positron Solid-State Physics, Brant and Dupasquier, eds. (North-Holland, 1983) p. 64.[3] K. E. H. M. Hanssen et al., Phys. Rev. B 42, 1533 (1990).

  19. Influence of chemical pressure in Sn-substituted Ni2MnGa Heusler alloy: Experimental and theoretical studies

    NASA Astrophysics Data System (ADS)

    Passamani, E. C.; Lozano, E.; Larica, C.; Marcelo, C. A. C.; Scopel, W. L.; Merino, I.; Alves, A. L.; Takeuchi, A. Y.; Nascimento, V. P.

    2012-10-01

    The influence of the chemical pressure on the magneto-structural properties of the Ni2MnGa Heusler alloy after a gradual substitution of Ga by Sn atoms was theoretical and experimentally studied in this work. Our data clearly show that an expansion of the L21-cell volume due Sn-substitution causes a diminution of the internal structural stress and favors the austenitic state in low temperatures where martensitic phase should prevail. It is also shown that the total magnetization reduces with increasing Sn-content, a behavior explained by a reduction of the Ni-magnetic moment, since an increase of Mn-magnetic moment was theoretically calculated. The Sn-substitution effect in the Ni2MnGa compound is similar to that found in experiments performed under high applied magnetic fields, which means that in both cases there is an increase of the L21 cell-volume favoring the austenitic state in low temperatures. Magnetization values in martensitic state of the pure Ga-compound systematically reduce after consecutive M(T) thermal cycle recorded at 5 mT; an effect not yet reported within our knowledge and attributed here to modifications in local magnetic anisotropies during the field cycles.

  20. Large field-induced irreversibility in Ni-Mn based Heusler shape-memory alloys: A pulsed magnetic field study

    NASA Astrophysics Data System (ADS)

    Nayak, A. K.; Mejia, C. Salazar; D'Souza, S. W.; Chadov, S.; Skourski, Y.; Felser, C.; Nicklas, M.

    2014-12-01

    We present a pulsed magnetic field study on the magnetic and magnetostriction properties of Ni-Mn-Z (Z =In , Sn, and Sb) based Heusler shape-memory alloys. These materials generally display a field-induced magnetostructural transition that could lead to an irreversible phase transition, when measured near the martensitic transition temperature. Here, we show that independently of the transition temperature, the critical field for the phase transition sensitively depends on the main-group element in the sample. Irrespective of their compositions, all samples display a magnetization of around 2 μB/f .u . in the martensite phase and about 6 μB/f .u . in the cubic austenite phase. Our magnetic and magnetostriction measurements at low temperatures exhibit a partial or complete arrest of the high-field austenite phase below the reverse martensitic transition. This results in a large irreversibility with a hysteresis width as high as 24 T. We introduce a theoretical model to discuss the experimental results.

  1. Vortex spin-torque oscillator using Co2FexMn1 -xSi Heusler alloys

    NASA Astrophysics Data System (ADS)

    Yamamoto, Tatsuya; Seki, Takeshi; Takanashi, Koki

    2016-09-01

    We show spin-transfer-torque-driven vortex oscillations in current-perpendicular-to-plane giant magnetoresistance junctions using epitaxially grown Co2FexMn1 -xSi (CFMS) Heusler alloy thin films. The soft magnetic property and high spin polarization of CFMS enable us to realize vortex oscillation emitting large microwave power with a low threshold current. The output power is maximized for a certain Fe-Mn composition ratio associated with a reduction of the threshold current for the oscillation, which is in agreement with a general model for spin-torque oscillation. Through comparison with an analytical theory that describes the translational motion of a vortex core, we show that the vortex core motion excited in the present device is inhomogeneous along the thickness direction. In spite of the inhomogeneity, the gyration radius at the CFMS/spacer interface region was estimated to be ˜75 % of the actual ferromagnetic layer radius, which indicates that the CFMS-based all-metallic junction is useful for achieving large-amplitude vortex core motion. This comprehensive investigation would also be useful for designing high-performance all-metallic nano-oscillators based on magnetic vortex dynamics.

  2. Two successive magneto-structural transformations and their relation to enhanced magnetocaloric effect for Ni55.8Mn18.1Ga26.1 Heusler alloy

    PubMed Central

    Li, Zhe; Xu, Kun; Zhang, Yuanlei; Tao, Chang; Zheng, Dong; Jing, Chao

    2015-01-01

    In the present work, two successive magneto-structural transformations (MSTs) consisting of martensitic and intermartensitic transitions have been observed in polycrystalline Ni55.8Mn18.1Ga26.1 Heusler alloy. Benefiting from the additional latent heat contributed from intermediate phase, this alloy exhibits a large transition entropy change ΔStr with the value of ~27 J/kg K. Moreover, the magnetocaloric effect (MCE) has been also evaluated in terms of Maxwell relation. For a magnetic field change of 30 kOe, it was found that the calculated value of refrigeration capacity in Ni55.8Mn18.1Ga26.1 attains to ~72 J/kg around room temperature, which significantly surpasses those obtained for many Ni-Mn based Heusler alloys in the same condition. Such an enhanced MCE can be ascribed to the fact that the isothermal entropy change ΔST is spread over a relatively wide temperature interval owing to existence of two successive MSTs for studied sample. PMID:26450663

  3. Two successive magneto-structural transformations and their relation to enhanced magnetocaloric effect for Ni55.8Mn18.1Ga26.1 Heusler alloy

    NASA Astrophysics Data System (ADS)

    Li, Zhe; Xu, Kun; Zhang, Yuanlei; Tao, Chang; Zheng, Dong; Jing, Chao

    2015-10-01

    In the present work, two successive magneto-structural transformations (MSTs) consisting of martensitic and intermartensitic transitions have been observed in polycrystalline Ni55.8Mn18.1Ga26.1 Heusler alloy. Benefiting from the additional latent heat contributed from intermediate phase, this alloy exhibits a large transition entropy change ΔStr with the value of ~27 J/kg K. Moreover, the magnetocaloric effect (MCE) has been also evaluated in terms of Maxwell relation. For a magnetic field change of 30 kOe, it was found that the calculated value of refrigeration capacity in Ni55.8Mn18.1Ga26.1 attains to ~72 J/kg around room temperature, which significantly surpasses those obtained for many Ni-Mn based Heusler alloys in the same condition. Such an enhanced MCE can be ascribed to the fact that the isothermal entropy change ΔST is spread over a relatively wide temperature interval owing to existence of two successive MSTs for studied sample.

  4. Design of Fatigue Resistant Heusler-strengthened PdTi-based Shape Memory Alloys for Biomedical Applications

    NASA Astrophysics Data System (ADS)

    Frankel, Dana J.

    The development of non-surgical transcatheter aortic valve implantation (TAVI) techniques, which utilize collapsible artificial heart valves with shape memory alloy (SMA)-based frames, pushes performance requirements for biomedical SMAs beyond those for well-established vascular stent applications. Fatigue life for these devices must extend into the ultra-high cycle fatigue (UHCF) regime (>600M cycles) with zero probability of failure predicted at applied strain levels. High rates of Ni-hypersensitivity raise biocompatibility concerns, driving the development of low-Ni and Ni-free SMAs. This work focuses on the development of biocompatible, precipitation-strengthened, fatigue-resistant PdTi-based SMAs for biomedical applications. Functional and structural fatigue are both manifestations of cyclic instability resulting in accumulation of slip and eventual structural damage. While functional fatigue is easily experimentally evaluated, structural fatigue is more difficult to measure without the proper equipment. Therefore, in this work a theoretical approach using a model well validated in steels is utilized to investigate structural fatigue behavior in NiTi in the UHCF regime, while low cycle functional fatigue is evaluated in order to monitor the core phenomena of the cyclic instability. Results from fatigue simulations modeling crack nucleation at non-metallic inclusions in commercial NiTi underscore the importance of increasing yield strength for UHCF performance. Controlled precipitation of nanoscale, low-misfit, L21 Heusler aluminides can provide effective strengthening. Phase relations, precipitation kinetics, transformation temperature, transformation strain, cyclic stability, and mechanical properties are characterized in both Ni-free (Pd,Fe)(Ti,Al) and low-Ni high-strength "hybrid" (Pd,Ni)(Ti,Zr,Al) systems. Atom probe tomography is employed to measure phase compositions and particle sizes used to calibrate LSW models for coarsening kinetics and Gibbs

  5. Molecular beam epitaxy growth and magnetic properties of Cr-Co-Ga Heusler alloy films

    SciTech Connect

    Feng, Wuwei Wang, Weihua; Zhao, Chenglong; Van Quang, Nguyen; Cho, Sunglae; Dung, Dang Duc

    2015-11-15

    We have re-investigated growth and magnetic properties of Cr{sub 2}CoGa films using molecular beam epitaxy technique. Phase separation and precipitate formation were observed experimentally again in agreement with observation of multiple phases separation in sputtered Cr{sub 2}CoGa films by M. Meinert et al. However, significant phase separation could be suppressed by proper control of growth conditions. We showed that Cr{sub 2}CoGa Heusler phase, rather than Co{sub 2}CrGa phase, constitutes the majority of the sample grown on GaAs(001) at 450 {sup o}C. The measured small spin moment of Cr{sub 2}CoGa is in agreement with predicted HM-FCF nature; however, its Curie temperature is not as high as expected from the theoretical prediction probably due to the off-stoichiometry of Cr{sub 2}CoGa and the existence of the disorders and phase separation.

  6. Exploration of new multifunctional magnetic materials based on a variety of Heusler alloys and rare-earth compounds

    NASA Astrophysics Data System (ADS)

    Pathak, Arjun Kumar

    2011-12-01

    Magnetic, magnetocaloric, magnetotransport and magnetoelastic properties of Ni-Mn-X (X = In, and Ga) Heusler alloys and La-Fe-Si based rare earth compounds have been synthesized and investigated by x-ray diffraction, magnetization, strain, and electrical resistivity measurements. The phase transitions, magnetic, magnetocaloric, magnetotransport and magnetoelastic properties strongly depend on the composition of these systems. In Ni50Mn50-xInx with x = 13.5, magnetocaloric and magnetotransport properties associated with the paramagnetic martensitic to paramagnetic austenitic transformation were studied. It was shown that magnetic entropy changes (DeltaSM) and magnetoresistance (MR) associated with this transformation are larger and the hysteresis effect is significantly lower when compared to that associated with paramagnetic-ferromagnetic transitions or ferromagnetic-antiferromagnetic/paramagnetic transitions in other systems. The Hall resistivity and the Hall angle shows unusual behavior in the vicinity of the martensitic phase transition for Ni50Mn 50-xInx with x = 15.2. The observed Hall resistivity and Hall angle are 50 μO·cm and tan-1 0.5, respectively. It was observed that the presence of Ge, Al and Si atoms on the In sites strongly affects the crystal structure, and the electric and magnetic behaviors of Ni50Mn35In15. It was found that the partial substitution of In atoms by Si in Ni50Mn35In15 results in an increase in the magnetocaloric effect, exchange bias and shape memory effect. In Ni50Mn35In15-xSi x, the peak values of positive DeltaSM for magnetic field changes H = 5 T were found to depend on composition and vary from 82 J·kg -1·K-1 for x = 1 (at T = 275 K) to 124 J·kg -1·K-1 for x = 3 (at T = 239 K). The partial substitution of Ni by Co in Ni50Mn35In15 significantly improves the magnetocaloric effect and MR in the vicinity of martensitic transition. In addition, significantly large inverse DeltaS M and MR were observed at the inverse

  7. Ferromagnetic Schottky junctions using half-metallic Co{sub 2}MnSi/diamond heterostructures

    SciTech Connect

    Ueda, K.; Soumiya, T.; Nishiwaki, M.; Asano, H.

    2013-07-29

    We demonstrate half-metallic Heusler Co{sub 2}MnSi films epitaxially grown on diamond semiconductors using the ion-beam assisted sputtering method. Lower temperature growth below ∼400 °C is key for obtaining abrupt Co{sub 2}MnSi/diamond interfaces. The Co{sub 2}MnSi films on diamond showed a negative anisotropic magnetoresistance of ∼0.2% at 10 K, suggesting the half-metallic nature of the Co{sub 2}MnSi films. Schottky junctions formed using the Co{sub 2}MnSi/diamond heterostructures at 400 °C showed clear rectification properties with a rectification ratio of ∼10{sup 3}. The Schottky barrier heights of the Co{sub 2}MnSi/diamond interfaces were estimated to be ∼0.8 eV. These results indicate that Co{sub 2}MnSi is a promising spin source for spin injection into diamond.

  8. First-principles calculation of the effects of partial alloy disorder on the static and dynamic magnetic properties of Co2MnSi

    NASA Astrophysics Data System (ADS)

    Pradines, B.; Arras, R.; Abdallah, I.; Biziere, N.; Calmels, L.

    2017-03-01

    On the basis of fully relativistic Korringa-Kohn-Rostoker calculations and in conjunction with the coherent potential approximation and the linear response formalism, we present a complete ab initio study of the influence of alloy disorder on the static and dynamic (Gilbert damping) magnetic properties and on the electronic structure of the half-metallic full-Heusler alloy Co2MnSi . We discuss in particular partial atomic disorders intermediate between the main crystal phases L21 , B2, A2, and D03 of this alloy. We compare our results with homemade experiments and measurements from the literature, and conclude that the presence of a partial D03 -like disorder could explain the relatively high value of the Gilbert damping parameter and the lack of half-metallicity measured in real samples, in which alloy disorder cannot be totally avoided.

  9. High field magnetic behavior in Boron doped Fe2VAl Heusler alloys

    NASA Astrophysics Data System (ADS)

    Venkatesh, Ch.; Vasundhara, M.; Srinivas, V.; Rao, V. V.

    2016-11-01

    We have investigated the magnetic behavior of Fe2VAl1-xBx (x=0, 0.03, 0.06 and 0.1) alloys under high temperature and high magnetic field conditions separately. Although, the low temperature DC magnetization data for the alloys above x>0 show clear magnetic transitions, the zero field cooled (ZFC) and field cooled (FC) curves indicate the presence of spin cluster like features. Further, critical exponent (γ) deduced from the initial susceptibility above the Tc, does not agree with standard models derived for 3 dimensional long range magnetic systems. The deviation in γ values are consistent with the short range magnetic nature of these alloys. We further extend the analysis of magnetic behavior by carrying the magnetization measurements at high temperatures and high magnetic fields distinctly. We mainly emphasize the following observations; (i) The magnetic hysteresis loops show sharp upturns at lower fields even at 900 K for all the alloys. (ii) High temperature inverse susceptibility do not overlap until T=900 K, indicating the persistent short range magnetic correlations even at high temperatures. (iii) The Arrott's plot of magnetization data shows spontaneous moment (MS) for the x=0 alloy at higher magnetic fields which is absent at lower fields (<50 kOe), while the Boron doped samples show feeble MS at lower fields. The origin of this short range correlation is due to presence of dilute magnetic heterogeneous phases which are not detected from the X-ray diffraction method.

  10. A low-temperature fabricated gate-stack structure for Ge-based MOSFET with ferromagnetic epitaxial Heusler-alloy/Ge electrodes

    NASA Astrophysics Data System (ADS)

    Fujita, Yuichi; Yamada, Michihiro; Nagatomi, Yuta; Yamamoto, Keisuke; Yamada, Shinya; Sawano, Kentarou; Kanashima, Takeshi; Nakashima, Hiroshi; Hamaya, Kohei

    2016-06-01

    A possible low-temperature fabrication process of a gate-stack for Ge-based spin metal-oxide-semiconductor field-effect transistor (MOSFET) is investigated. First, since we use epitaxial ferromagnetic Heusler alloys on top of the phosphorous doped Ge epilayer as spin injector and detector, we need a dry etching process to form Heusler-alloy/n+-Ge Schottky-tunnel contacts. Next, to remove the Ge epilayers damaged by the dry etching process, the fabricated structures are dipped in a 0.03% diluted H2O2 solution. Finally, Al/SiO2/GeO2/Ge gate-stack structures are fabricated at 300 °C as a top gate-stack structure. As a result, the currents in the Ge-MOSFET fabricated here can be modulated by applying gate voltages even by using the low-temperature formed gate-stack structures. This low-temperature fabrication process can be utilized for operating Ge spin MOSFETs with a top gate electrode.

  11. Structural and magnetic properties of epitaxial Heusler alloy Fe{sub 2}Cr{sub 0.5}Co{sub 0.5}Si

    SciTech Connect

    Wang, Yu-Pu; Han, Gu-Chang; Qiu, Jinjun; Yap, Qi-Jia; Lu, Hui; Teo, Kie-Leong

    2014-05-07

    This paper reports the study of structural and magnetic properties of Heusler alloy Fe{sub 2}Cr{sub 0.5}Co{sub 0.5}Si (FCCS) thin film and its tunnel magnetoresistance (TMR) effect. The smooth quaternary Heusler alloy FCCS film with surface roughness of rms value of 0.25 nm measured by atomic force microscopy and partial L2{sub 1} phase was obtained by magnetron sputtering at room temperature followed by in-situ annealing at 400 °C. The saturation magnetization and coercivity of FCCS are 410 emu/cm{sup 3} and 20 Oe, respectively. The magnetic tunnel junctions (MTJs) using FCCS as free layer were studied in detail as a function of post-annealing temperature. A TMR ratio of 15.6% has been achieved with 300 °C post-annealing. This is about twice the highest TMR ratio obtained in MTJs using Fe{sub 2}CrSi. The enhancement of TMR ratio can be attributed to the successful tuning of the Fermi level of Fe{sub 2}CrSi close to the center of the minority band gap by Co-doping.

  12. Ab initio studies on electronic and magnetic properties of X2PtGa (X=Cr, Mn, Fe, Co) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Roy, Tufan; Chakrabarti, Aparna

    2017-02-01

    Using first-principles calculations based on density functional theory, we probe the electronic and magnetic properties of X2PtGa (X being Cr, Mn, Fe, Co) Heusler alloys. Our calculations predict that all these systems possess inverse Heusler alloy structure in the respective ground states. Application of tetragonal distortion leads to lowering of energy with respect to their cubic phase. The equilibrium volumes of both the phases are nearly the same. These indicate that the materials studied here are prone to undergo martensite transition, as has been recently shown theoretically for Mn2PtGa in the literature. Ground state with a tetragonal symmetry is corroborated by the observation of soft tetragonal shear constants in the cubic phase. By comparing the energies of various types of magnetic configurations we predict that Cr2PtGa and Mn2PtGa possess ferrimagnetic configuration whereas Fe2PtGa and Co2PtGa possess ferromagnetic configuration in their respective ground states.

  13. Current-perpendicular-to-plane giant magnetoresistance using Co{sub 2}Fe(Ga{sub 1-x}Ge{sub x}) Heusler alloy

    SciTech Connect

    Goripati, H. S.; Furubayashi, T.; Takahashi, Y. K.; Hono, K.

    2013-01-28

    We investigated the current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) of pseudo spin valves (PSVs) using ferromagnetic (FM) Heusler alloy Co{sub 2}Fe(Ga{sub 1-x}Ge{sub x}) (x = 0, 0.5, and 1) layers and an Ag spacer layer. The FM layer with x = 0.5 gave rise to the highest MR output, {Delta}RA = 8.7 m{Omega}{center_dot}{mu}m{sup 2}, at room temperature with 10 nm thick Heusler alloy layers. The MR output increased with increasing annealing temperature, T{sub a}, with a maximum at T{sub a} = 500 Degree-Sign C. Transmission electron microscopy showed no visible changes in the layered structure; however, energy dispersive x-ray analysis indicated a considerable diffusion of Ga and Ge into the other layers by annealing at T{sub a} = 550 Degree-Sign C. The {Delta}RA dependence on the thickness of the FM layers indicated that both high bulk and interface spin asymmetries contribute to the high MR output.

  14. Half-metallicity obtained in silicene nanosheet by nitrogenation engineering

    NASA Astrophysics Data System (ADS)

    Qian, Yan; Wu, Haiping; Kan, Erjun; Lu, Ruifeng; Deng, Kaiming

    2016-12-01

    Based on the facts that most components and devices are based on silicon and modern industry is transferring to atomic scale era, engineering half-metallicity in low-dimensional silicon-based materials has vast importance in spintronic field, since such half-metals can perfectly match with the previous silicon-based components. Hence, we investigated the possibility of achieving half-metallic silicene nanosheet by using first-principles calculations, and expectedly observed that silicene could be transferred to half-metal when it is fully nitrogenated on one Si sublattice. Notably, it possesses a half-metallic gap of ˜0.25 eV, and the estimated Curie temperature is of ˜374 K. This is very significant for the stability of half-metallicity and practical applications at high temperature. The other two types of nitrogenated silicene were also studied, and the results show that both compounds behave as of metallic nature. This work indicates that nitrogenation, which can be experimentally realized by generating silicene on the surface of some nitrides, maybe is an open way to search for silicon-based low-dimensional half-metals.

  15. Half-heusler alloys with enhanced figure of merit and methods of making

    DOEpatents

    Ren, Zhifeng; Yan, Xiao; Joshi, Giri; Chen, Shuo; Chen, Gang; Poudel, Bed; Caylor, James Christopher

    2015-06-02

    Thermoelectric materials and methods of making thermoelectric materials having a nanometer mean grain size less than 1 micron. The method includes combining and arc melting constituent elements of the thermoelectric material to form a liquid alloy of the thermoelectric material and casting the liquid alloy of the thermoelectric material to form a solid casting of the thermoelectric material. The method also includes ball milling the solid casting of the thermoelectric material into nanometer mean size particles and sintering the nanometer size particles to form the thermoelectric material having nanometer scale mean grain size.

  16. Long-range antiferromagnetic interactions in Ni-Co-Mn-Ga metamagnetic Heusler alloys: A two-step ordering studied by neutron diffraction

    NASA Astrophysics Data System (ADS)

    Orlandi, F.; Fabbrici, S.; Albertini, F.; Manuel, P.; Khalyavin, D. D.; Righi, L.

    2016-10-01

    We report on the experimental observation of a long-range antiferromagnetic structure in the metamagnetic Ni-Co-Mn-Ga Heusler alloys. The accurate magnetic symmetry analysis based on experimental neutron diffraction data, exploiting the Shubnikov theory, allows the determination of the correct magnetic space group of the system. A two-step process, featuring the ordering of the Ni and Mn sublattices at different temperatures, leads to the antiferromagnetic structure in martensite. A perfect, constrained by the symmetry, antiferromagnetic ordering of the Ni sublattice in the "paramagnetic gap" is observed, followed by the ordering of the Mn sublattice at lower temperatures. The observation of such antiferromagnetic structure clarifies the current debate on the presence of antiferromagnetic interactions in the (Ni,Co)-Mn-X (X =Ga , Sn, Sb, and In) ferromagnetic shape memory alloys and yields new insights in understanding the magnetostructural properties of this relevant class of materials.

  17. First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Aron-Dine, S.; Pomrehn, G. S.; Pribram-Jones, A.; Laws, K. J.; Bassman, L.

    2017-01-01

    Two quaternary Heusler alloys, equiatomic CuNiMnAl and CuNiMnSn, are studied using density functional theory to understand their tendency for atomic disorder on the lattice and the magnetic effects of disorder. Disordered structures with antisite defects of atoms of the same and different sublattices are considered, with the level of atomic disorder ranging from 3% to 25%. Formation energies and magnetic moments are calculated relative to the ordered ground state and combined with a simple thermodynamical model to estimate temperature effects. We predict the relative levels of disordering in the two equiatomic alloys with good correlation to experimental x-ray diffraction results. The effect of swaps involving Mn is also discussed.

  18. Pressure- and Temperature-Dependent Study of Heusler Alloys Cu2MGa (M = Cr and V)

    NASA Astrophysics Data System (ADS)

    Gupta, Dinesh C.; Ghosh, Sukriti

    2017-04-01

    Full-potential computation of the electronic, magnetic, elastic and thermodynamic properties of Cu2MGa (M = Cr and V) alloys has been performed in the most stable Fm-3 m phase. The equilibrium lattice parameter is 5.9660 Å for Cu2CrGa and 5.9629 Å for Cu2VGa in the stable state. The application of mBJ potential has also found no energy gap in these alloys in either of the spin channels, hence they are metallic. The total and partial density of states, second-order elastic constants and their combinations are computed to show the electronic, magnetic, stability and brittle or ductile nature of these alloys, which are reported for the first time. Cauchy's pressure and Pugh's index predict Cu2CrGa to be brittle and Cu2VGa to be ductile. Both the materials are stiff enough to break. We have found that both the compounds are anisotropic, ferromagnetic and metallic in nature. We have used quasi-harmonic approximations to study the pressure and temperature variation of the thermodynamic properties of these alloys.

  19. Martensitic transformation and magnetic properties of Heusler alloy Ni-Fe-Ga ribbon

    NASA Astrophysics Data System (ADS)

    Liu, Z. H.; Liu, H.; Zhang, X. X.; Zhang, M.; Dai, X. F.; Hu, H. N.; Chen, J. L.; Wu, G. H.

    2004-08-01

    The martensitic transformation and magnetic properties of ferromagnetic shape memory alloy Ni 50+ xFe 25- xGa 25 ( x=-1, 0, 1, 2, 3, 4) ribbons have been systematically studied. It has been found that with the increase of Ni concentration, the martensitic transformation temperature increases, but the Curie temperature decreases. Both the two-step thermally induced structural transformation and the one-step transition have been observed in NiFeGa alloys with different compositions. It is found that the two-step transition became the one-step transition after the ribbon being heat treated at 873 K or higher. X-ray diffraction patterns show that only L2→B2 transition occurs in the samples treated at 873 K, while the γ phase will form in the samples treated at higher temperature. Transmission electron microscopy (TEM) studies show that the alloys with martensitic transformation temperature above the room temperature are non-modulated martensite with the large domain size, being different from the stoichiometric Ni 2FeGa alloy that is a modulated martensite with small domain size. The influences of Fe substitution for Ni in Ni 2FeGa on the saturation magnetization and exchange interaction are also discussed.

  20. Substitution effect on magnetic and electrical properties of half-Heusler alloy Ni{sub 1−x}Co{sub x}Mn{sub 1−y}Fe{sub y}Sb

    SciTech Connect

    Kushwaha, Varun Sharma, Himanshu Dixit, Dinesh Tomy, C. V.; Tulapurkar, Ashwin

    2014-04-24

    We have studied the effects of Co and Fe doping on the magnetic and electrical properties of half-Heusler compound NiMnSb. The alloys were prepared by arc-melting method in the presence of Argon gas. The powder X-ray diffraction of the each alloy was performed in air at room temperature. The magnetic and electrical properties were performed in the temperature range 2–400 K and in magnetic field up to 1 T.

  1. Electronic structure and magnetic properties of disordered Co{sub 2}FeAl Heusler alloy

    SciTech Connect

    Jain, Vishal Jain, Vivek Sudheesh, V. D. Lakshmi, N. Venugopalan, K.

    2014-04-24

    The effects of disorder on the magnetic properties of Co{sub 2}FeAl alloy are reported. X-ray diffraction exhibit A2-type disordered structure. Room temperature Mössbauer studies show the presence of two sextets with hyperfine field values of 31T and 30T along with a nonmagnetic singlet. The electronic structure of ordered and disordered Co{sub 2}FeAl alloys, investigated by means of the KKR Green's-function method shows that the magnetic moment of the ordered structure is 5.08μ{sub B} and is 5.10μ{sub B} when disordered. However, a much higher magnetic moment of 5.74μ{sub B} is observed experimentally.

  2. High energy ball milling study of Fe{sub 2}MnSn Heusler alloy

    SciTech Connect

    Jain, Vivek Kumar Lakshmi, N.; Jain, Vishal; Sijo, A. K.; Venugopalan, K.

    2015-06-24

    The structural and magnetic properties of as-melted and high energy ball milled alloy samples have been studied by X-ray diffraction, DC magnetization and electronic structure calculations by means of density functional theory. The observed properties are compared to that of the bulk sample. There is a very good enhancement of saturation magnetization and coercivity in the nano-sized samples as compared to bulk which is explained in terms of structural disordering and size effect.

  3. Magnetostrain and magnetocaloric effect by field-induced reverse martensitic transformation for Pd-doped Ni45Co5Mn37In13 Heusler alloy

    NASA Astrophysics Data System (ADS)

    Li, Z.; Xu, K.; Yang, H. M.; Zhang, Y. L.; Jing, C.

    2015-06-01

    In the present work, polycrystalline Ni45Co5-xPdxMn37In13 (x = 0, 0.5, 1, and 3) Heusler alloys were prepared. The influences of Pd substitution for Co on crystal structure, martensitic transformation (MT), and magnetic properties have been carefully investigated for these quinary alloys. The structure measurement indicates that every sample possesses L10 martensitic structure at room temperature. With increasing of Pd content, it is found that the MT region shifts towards higher temperature, but the Curie transition region of austenitic state moves to lower temperature. Owing to the fact that the MT gradually approaches Curie point, the magnetization of austenitic phase is significantly decreased, while the one of martensitic phase almost remains unchanged. In addition, the functional properties associated with the field-induced reverse MT have been also studied in Ni45Co5-xPdxMn37In13 (x = 0, 0.5, and 1) alloys. In comparison to quaternary parent alloy, both of enhanced magnetostrain (0.3%) and isothermal entropy change (25 J/kg K) are observed in quinary Ni45Co4.5Pd0.5Mn37In13 alloy under an applied magnetic field up to 3 T. The implication of such results has been discussed in detail.

  4. Martensitic transition and structural modulations in the Heusler alloy Ni 2FeGa

    NASA Astrophysics Data System (ADS)

    Li, J. Q.; Liu, Z. H.; Yu, H. C.; Zhang, M.; Zhou, Y. Q.; Wu, G. H.

    2003-05-01

    We have found two distinctive structural modulations altering evidently along with the martensitic transition (MT) in the Ni 2FeGa alloy. The first one ( q1), corresponding to the well-known phonon anomalies in the [ ζζ0] TA 2 branch, occurs along the <110> direction. The second one ( q2), an incommensurate modulation observed for the first time, occurs along the <211>-direction. Both modulations change gradually with the premartensitic phonon softening and discontinuously with the MT. Anomalies in magnetic properties emerging around the MT have been briefly discussed.

  5. Efficient and Robust Thermoelectric Power Generation Device Using Hot-Pressed Metal Contacts on Nanostructured Half-Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Joshi, Giri; Poudel, Bed

    2016-12-01

    We report an efficient thermoelectric device with power density of 8.9 W/cm2 and efficiency of 8.9% at 678°C temperature difference using hot-pressed titanium metal contact layers on nanostructured half-Heusler materials. The high power density and efficiency are due to the efficient nanostructured materials and very low contact resistance of 1 μΩ cm2 between the titanium layer and half-Heusler material. Moreover, the bonding strength between the titanium and half-Heusler is more than 50 MPa, significantly higher compared with conventional contact metallization methods. The low contact resistance and high bonding strength are due to thin-layer diffusion of titanium (<100 μm) into the half-Heusler at high temperature (>600°C). The low contact resistance and high bonding strength result in a stable and efficient power generation device with great potential for use in recovery of waste heat, e.g., in automotive and industrial applications.

  6. Electronic structure of some Heusler alloys based on aluminum and tin

    NASA Astrophysics Data System (ADS)

    Ślebarski, A.; Wrona, A.; Zawada, T.; Jezierski, A.; Zygmunt, A.; Szot, K.; Chiuzbaian, S.; Neumann, M.

    2002-04-01

    We report on the magnetic properties and electronic structure of Cu2CrAl, and FexTiSn, Fe2-xNixTiSn, and Fe2-xCoxTiSn cubic solid solutions. The analysis of the magnetic susceptibility χ(T), electrical resistivity ρ(T), and lattice thermal expansion a(T) data allowed us to find the existence of a thermodynamic phase transition in all samples at ˜240K. The observed anomalies at ˜240K provide evidence of an isostructural phase transition which could be created by a large strain due to a small size of grains. Fe2TiSn was observed by high-resolution electron microscopy to be composed of nanosized solid solution grains of the order of 100 nm. We discuss the superparamagnetic behavior in these alloys which results from an atomic disorder.

  7. Possible martensitic transformation and ferrimagnetic properties in Heusler alloy Mn2NiSn

    NASA Astrophysics Data System (ADS)

    Duan, Ying-Ni; Fan, Xiao-Xi; Kutluk, Abdugheni; Du, Xiu-Juan; Zhang, Zheng-Wei; Song, Yu-Ling

    2015-07-01

    The electronic structure and magnetic properties of Hg2CuTi-type Mn2NiSn have been studied by performing the first-principle calculations. It is found that the phase transformation from the cubic to the tetragonal structure reduces the total energy, indicating that the martensitic phase is more stable and the phase transition from austenite to martensite may happen at low temperature for Hg2CuTi-type Mn2NiSn. Concerning the magnetism of Hg2CuTi-type Mn2NiSn, both austenitic and martensitic phases are suggested to be ferrimagnets. Furthermore, martensitic transformation decreases the magnetic moment per formula unit compared with austenitic phase. The results are helpful to accelerate the use of Mn2NiSn alloys in the series for magnetic shape memory applications.

  8. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    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.

  9. Half-metallicity in 2D organometallic honeycomb frameworks

    NASA Astrophysics Data System (ADS)

    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.

  10. Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

    NASA Astrophysics Data System (ADS)

    Lantri, T.; Bentata, S.; Bouadjemi, B.; Benstaali, W.; Bouhafs, B.; Abbad, A.; Zitouni, A.

    2016-12-01

    Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co2MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 μB which is in good agreement with the Slater-Pauling rule.

  11. Large magnetoresistance in Heusler-alloy-based epitaxial magnetic junctions with semiconducting Cu(In0.8Ga0.2)Se2 spacer

    NASA Astrophysics Data System (ADS)

    Kasai, S.; Takahashi, Y. K.; Cheng, P.-H.; Ikhtiar, Ohkubo, T.; Kondou, K.; Otani, Y.; Mitani, S.; Hono, K.

    2016-07-01

    We investigated the structure and magneto-transport properties of magnetic junctions using a Co2Fe(Ga0.5Ge0.5) Heusler alloy as ferromagnetic electrodes and a Cu(In0.8Ga0.2)Se2 (CIGS) semiconductor as spacers. Owing to the semiconducting nature of the CIGS spacer, large magnetoresistance (MR) ratios of 40% at room temperature and 100% at 8 K were obtained for low resistance-area product (RA) values between 0.3 and 3 Ω μm2. Transmission electron microscopy observations confirmed the fully epitaxial growth of the chalcopyrite CIGS layer, and the temperature dependence of RA indicated that the large MR was due to spin dependent tunneling.

  12. Observation of giant exchange bias in bulk Mn{sub 50}Ni{sub 42}Sn{sub 8} Heusler alloy

    SciTech Connect

    Sharma, Jyoti; Suresh, K. G.

    2015-02-16

    We report a giant exchange bias (EB) field of 3520 Oe in bulk Mn{sub 50}Ni{sub 42}Sn{sub 8} Heusler alloy. The low temperature magnetic state of the martensite phase has been studied by DC magnetization and AC susceptibility measurements. Frequency dependence of spin freezing temperature (T{sub f}) on critical slowing down relation and observation of memory effect in zero field cooling mode confirms the super spin glass (SSG) phase at low temperatures. Large EB is attributed to the strong exchange coupling between the SSG clusters formed by small regions of ferromagnetic order embedded in an antiferromagnetic (AFM) matrix. The temperature and cooling field dependence of EB have been studied and related to the change in unidirectional anisotropy at SSG/AFM interface. The training effect also corroborates with the presence of frozen (SSG) moments at the interface and their role in EB.

  13. Giant spontaneous exchange bias triggered by crossover of superspin glass in Sb-doped Ni50Mn38Ga12 Heusler alloys

    PubMed Central

    Tian, Fanghua; Cao, Kaiyan; Zhang, Yin; Zeng, Yuyang; Zhang, Rui; Chang, Tieyan; Zhou, Chao; Xu, Minwei; Song, Xiaoping; Yang, Sen

    2016-01-01

    A spontaneous exchange bias (SEB) discovered by Wang et al. [Phys. Rev. Lett. 106 (2011) 077203.] after zero-field cooling (ZFC) has attracted recent attention due to its interesting physics. In this letter, we report a giant SEB tuned by Sb-doping in Ni50Mn38Ga12-xSbx Heusler alloys. Such an SEB was switched on below the blocking temperature of approximately 50 K. The maximum exchange bias HE can arrive at 2930 Oe in a Ni50Mn38Ga10Sb2 sample after ZFC to 2 K. Further studies showed that this SEB was attributable to interaction of superspin glass (SSG) and antiferromagnetic matix, which was triggered by the crossover of SSG from canonical spin glass to a cluster spin glass. Our results not only explain the underlying physics of SEB, but also provide a way to tune and control the SEB performance. PMID:27478090

  14. Unveiling the Mechanism for the Split Hysteresis Loop in Epitaxial Co2Fe1-xMnxAl Full-Heusler Alloy Films

    NASA Astrophysics Data System (ADS)

    Tao, X. D.; Wang, H. L.; Miao, B. F.; Sun, L.; You, B.; Wu, D.; Zhang, W.; Oepen, H. P.; Zhao, J. H.; Ding, H. F.

    2016-01-01

    Utilizing epitaxial Co2Fe1-xMnxAl full-Heusler alloy films on GaAs (001), we address the controversy over the analysis for the split hysteresis loop which is commonly found in systems consisting of both uniaxial and fourfold anisotropies. Quantitative comparisons are carried out on the values of the twofold and fourfold anisotropy fields obtained with ferromagnetic resonance and vibrating sample magnetometer measurements. The most suitable model for describing the split hysteresis loop is identified. In combination with the component resolved magnetization measurements, these results provide compelling evidences that the switching is caused by the domain wall nucleation and movements with the switching fields centered at the point where the energy landscape shows equal minima for magnetization orienting near the easy axis and the field supported hard axis.

  15. Chemical disorder determines the deviation of the Slater-Pauling rule for Fe2MnSi-based Heusler alloys: evidences from neutron diffraction and density functional theory.

    PubMed

    Tedesco, J C G; Pedro, S S; Caraballo Vivas, R J; Cruz, C; Andrade, V M; Dos Santos, A M; Carvalho, A M G; Costa, M; Venezuela, P; Rocco, D L; Reis, M S

    2016-11-30

    Fe2MnSi fails to follow the Slater-Pauling rule. This phenomenon is thought to originate from either: (i) an antiferromagnetic arrangement of Mn ions at low temperature and/or (ii) chemical disorder. An important insight on this issue could be achieved by considering Fe2MnSi1-x Ga x compounds, thoroughly studied here by means of magnetization, neutron diffraction and density functional calculations (DFT). Our results indicate that chemical disorder (and not the antiferromagnetic arrangement) is responsible for the deviation of the Slater-Pauling rule on Fe2MnSi-based Heusler alloys. Furthermore, evidences suggest that Ga substitution into Si site favors the Fe/Mn disorder, further enhancing the observed deviation.

  16. Chemical disorder determines the deviation of the Slater-Pauling rule for Fe2MnSi-based Heusler alloys: evidences from neutron diffraction and density functional theory

    NASA Astrophysics Data System (ADS)

    Tedesco, J. C. G.; Pedro, S. S.; Caraballo Vivas, R. J.; Cruz, C.; Andrade, V. M.; dos Santos, A. M.; Carvalho, A. M. G.; Costa, M.; Venezuela, P.; Rocco, D. L.; Reis, M. S.

    2016-11-01

    Fe2MnSi fails to follow the Slater-Pauling rule. This phenomenon is thought to originate from either: (i) an antiferromagnetic arrangement of Mn ions at low temperature and/or (ii) chemical disorder. An important insight on this issue could be achieved by considering Fe2MnSi1-x Ga x compounds, thoroughly studied here by means of magnetization, neutron diffraction and density functional calculations (DFT). Our results indicate that chemical disorder (and not the antiferromagnetic arrangement) is responsible for the deviation of the Slater-Pauling rule on Fe2MnSi-based Heusler alloys. Furthermore, evidences suggest that Ga substitution into Si site favors the Fe/Mn disorder, further enhancing the observed deviation.

  17. Unveiling the Mechanism for the Split Hysteresis Loop in Epitaxial Co2Fe1-xMnxAl Full-Heusler Alloy Films

    PubMed Central

    Tao, X. D.; Wang, H. L.; Miao, B. F.; Sun, L.; You, B.; Wu, D.; Zhang, W.; Oepen, H. P.; Zhao, J. H.; Ding, H. F.

    2016-01-01

    Utilizing epitaxial Co2Fe1-xMnxAl full-Heusler alloy films on GaAs (001), we address the controversy over the analysis for the split hysteresis loop which is commonly found in systems consisting of both uniaxial and fourfold anisotropies. Quantitative comparisons are carried out on the values of the twofold and fourfold anisotropy fields obtained with ferromagnetic resonance and vibrating sample magnetometer measurements. The most suitable model for describing the split hysteresis loop is identified. In combination with the component resolved magnetization measurements, these results provide compelling evidences that the switching is caused by the domain wall nucleation and movements with the switching fields centered at the point where the energy landscape shows equal minima for magnetization orienting near the easy axis and the field supported hard axis. PMID:26733075

  18. Large anisotropic Fe orbital moments in perpendicularly magnetized Co2FeAl Heusler alloy thin films revealed by angular-dependent x-ray magnetic circular dichroism

    NASA Astrophysics Data System (ADS)

    Okabayashi, Jun; Sukegawa, Hiroaki; Wen, Zhenchao; Inomata, Koichiro; Mitani, Seiji

    2013-09-01

    Perpendicular magnetic anisotropy (PMA) in Heusler alloy Co2FeAl thin films sharing an interface with a MgO layer is investigated by angular-dependent x-ray magnetic circular dichroism. Orbital and spin magnetic moments are deduced separately for Fe and Co 3d electrons. In addition, the PMA energies are estimated using the orbital magnetic moments parallel and perpendicular to the film surfaces. We found that PMA in Co2FeAl is determined mainly by the contribution of Fe atoms with large orbital magnetic moments, which are enhanced at the interface between Co2FeAl and MgO. Furthermore, element specific magnetization curves of Fe and Co are found to be similar, suggesting the existence of ferromagnetic coupling between Fe and Co PMA directions.

  19. Half-metallic antiferromagnet as a prospective material for spintronics.

    PubMed

    Hu, X

    2012-01-10

    Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half-metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin direction, are ideal for spintronic applications. Half-metallic antiferromagnets as a subclass of half-metals are characterized further by totally compensated spin moments in a unit cell, and have the advantage of being able to generate fully spin-polarized current while exhibiting zero macroscopic magnetization. Considerable efforts have been devoted to the search for this novel material, from which we may get useful insights for prospective material exploration.

  20. Electronic and magnetic properties of the Co2-based Heusler compounds under pressure: first-principles and Monte Carlo studies

    NASA Astrophysics Data System (ADS)

    Zagrebin, M. A.; Sokolovskiy, V. V.; Buchelnikov, V. D.

    2016-09-01

    Structural, magnetic and electronic properties of stoichiometric Co2 YZ Heusler alloys (Y  =  Cr, Fe, Mn and Z  =  Al, Si, Ge) have been studied by means of ab initio calculations and Monte Carlo simulations. The investigations were performed in dependence on different levels of approximations in DFT (FP and ASA modes, as well as GGA and GGA  +  U schemes) and external pressure. It is shown that in the case of the GGA scheme the half-metallic behavior is clearly observed for compounds containing Cr and Mn transition metals, while Co2FeZ alloys demonstrate the pseudo half-metallic behavior. It is demonstrated that an applied pressure and an account of Coulomb repulsion (U) lead to the stabilization of the half-metallic nature for Co2 YZ alloys. The strongest ferromagnetic inter-sublattice (Co-Y) interactions together with intra-sublattice (Co-Co and Y-Y) interactions explain the high values of the Curie temperature obtained by Monte Carlo simulations using the Heisenberg model. It is observed that a decrease in valence electrons of Y atoms (i.e. Fe substitution by Mn and Cr) leads to the weakening of the exchange interactions and to the reduction of the Curie temperature. Besides, in the case of the FP mode Curie temperatures were found in a good agreement with available experimental and theoretical data, where the latter were obtained by applying the empirical relation between the Curie temperature and the total magnetic moment.

  1. Basics and prospective of magnetic Heusler compounds

    SciTech Connect

    Felser, Claudia Wollmann, Lukas; Chadov, Stanislav; Fecher, Gerhard H.; Parkin, Stuart S. P.

    2015-04-01

    Heusler compounds are a remarkable class of materials with more than 1000 members and a wide range of extraordinary multi-functionalities including halfmetallic high-temperature ferri- and ferromagnets, multi-ferroics, shape memory alloys, and tunable topological insulators with a high potential for spintronics, energy technologies, and magneto-caloric applications. The tunability of this class of materials is exceptional and nearly every functionality can be designed. Co{sub 2}-Heusler compounds show high spin polarization in tunnel junction devices and spin-resolved photoemission. Manganese-rich Heusler compounds attract much interest in the context of spin transfer torque, spin Hall effect, and rare earth free hard magnets. Most Mn{sub 2}-Heusler compounds crystallize in the inverse structure and are characterized by antiparallel coupling of magnetic moments on Mn atoms; the ferrimagnetic order and the lack of inversion symmetry lead to the emergence of new properties that are absent in ferromagnetic centrosymmetric Heusler structures, such as non-collinear magnetism, topological Hall effect, and skyrmions. Tetragonal Heusler compounds with large magneto crystalline anisotropy can be easily designed by positioning the Fermi energy at the van Hove singularity in one of the spin channels. Here, we give a comprehensive overview and a prospective on the magnetic properties of Heusler materials.

  2. Volume dependence of magnetic properties in Co2Cr1-xYx Ga (Y=Ti-Ni) Heusler alloys: A first-principles study

    NASA Astrophysics Data System (ADS)

    Gonçalves, J. N.; Fortunato, N. M.; Amaral, J. S.; Amaral, V. S.

    2017-04-01

    The magnetic properties tuning and volume dependence in the series of quaternary full Heusler alloys with formula Co2Cr1-xYx Ga (Y=Ti, V, Mn, Fe, Co, Ni) were studied with a detailed first-principles exploration. We employ the density functional KKR method with the coherent potential approximation, estimating effective Heisenberg exchange constants via the magnetic force theorem together with mean-field Curie temperature (TC) and magnetic moment for compositions in the whole concentration range. The volumetric dependency of these magnetic properties is studied, particularly the pressure derivatives of TC at equilibrium. Our ternary alloy calculations show good agreement with local-density and generalized gradient approximations in the literature. The quaternary alloys show a wide range of tunable magnetic properties, where magnetic moments range from 0.8 to 4.9 μB, TC from 130 K to 1250 K, and dTC / dV values range from -7 to + 6.3 KÅ-3 .

  3. Enhancement of current-perpendicular-to-plane giant magnetoresistance in Heusler-alloy based pseudo spin valves by using a CuZn spacer layer

    SciTech Connect

    Furubayashi, T. Takahashi, Y. K.; Sasaki, T. T.; Hono, K.

    2015-10-28

    Enhancement of magnetoresistance output was attained in current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices by using a bcc CuZn alloy for the spacer. Pseudo spin valves that consisted of the Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) Heusler alloy for ferromagnetic layers and CuZn alloy with the composition of Cu{sub 52.4}Zn{sub 47.6} for a spacer showed the large change of the resistance-area products, ΔRA, up to 8 mΩ·μm{sup 2} for a low annealing temperature of 350 °C. The ΔRA value is one of the highest reported so far for the CPP-GMR devices for the low annealing temperature, which is essential for processing read heads for hard disk drives. We consider that the enhancement of ΔRA is produced from the spin-dependent resistance at the Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5})/CuZn interfaces.

  4. Spin torque ferromagnetic resonance in Heusler based magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Zhang, Jie; Phung, Timothy; Pushp, Aakash; Jeong, Jaewoo; Ferrante, Yari; Rettner, Charles; Hughes, Brian P.; Yang, See-Hun; Parkin, Stuart S. P.

    Heusler compounds are of interest as electrode materials for use in magnetic tunnel junctions (MTJs) due to their half metallic character, which leads to high spin polarization and high tunneling magnetoresistance. Whilst much work has focused on the influence of the half metallic character of the Heusler compounds on the magnetoresistance of MTJs, there is much less work investigating the influence of this electronic structure on the spin transfer torque. Here, we investigate the bias dependence of the anti-damping like and field-like spin transfer torque components as a function of the bias voltage in symmetric (CoMnSi/MgO/CoMnSi) and asymmetric (CoMnSi/MgO/CoFe) structure magnetic tunnel junctions using spin transfer torque ferromagnetic resonance. Lastly, we report on the effect of asymmetric bias dependence of the differential conductance on the spin transfer torque.

  5. Half-metallic monolayer superlattices with no net magnetization

    NASA Astrophysics Data System (ADS)

    Nakao, Masao

    2008-04-01

    We propose a viable approach to artificial half-metallic antiferromagnets (HM-AFMs) with no spontaneous magnetization (or fully compensated ferrimagnets) through introduction of compositional periodicity into a tetrahedrally coordinated magnetic compound, which consists of alternating monolayers of transition-metal chalcogenides: TX/MX ( X=S , Se, and Te). By using a full-potential augmented plane-wave plus local-orbitals method within density-functional theory, we find two promising series of monolayer superlattices (MSLs), CrX/FeX and VX/CoX , where two constituent magnetic ions in a supercell have antialigned local moments that exactly cancel by virtue of the integer filling of one spin channel. All of these MSLs with [001] orientation are predicted to be bulk HM-AFMs, whereas CrS/FeS and CrSe/FeSe are the only systems that show half-metallicity among MSLs with [111] orientation. Spin-orbit coupling of spin-polarized conduction electrons can be neglected and never destroy the half-metallicity. The relation between bonding nature and magnetic interaction is discussed in terms of the “ghost-bond-orbital model”; the coexisting covalency in T-X bonds and ionicity in M-X bonds would stabilize and enhance the ferromagnetic double exchange and antiferromagnetic superexchange interactions within each local bond, respectively, realizing the half-metallic antiferromagnetism of the TX/MX systems.

  6. Layer-selective half-metallicity in bilayer graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Jeon, Gi Wan; Lee, Kyu Won; Lee, Cheol Eui

    2015-05-01

    Half-metallicity recently predicted in the zigzag-edge graphene nanoribbons (ZGNRs) and the hydrogenated carbon nanotubes (CNTs) enables fully spin-polarized electric currents, providing a basis for carbon-based spintronics. In both carbon systems, the half-metallicity arises from the edge-localized electron states under an electric field, lowering the critical electric field Dc for the half-metallicity being an issue in recent works on ZGNRs. A properly chosen direction of the electric field alone has been predicted to significantly reduce Dc in the hydrogenated CNTs, which in this work turned out to be the case in narrow bilayer ZGNRs (biZGNRs). Here, our simple model based on the electrostatic potential difference between the edges predicts that for wide biZGNRs of width greater than ~2.0 nm (10 zigzag carbon chains), only one layer of the biZGNRs becomes half-metallic leaving the other layer insulating as confirmed by our density functional theory (DFT) calculations. The electric field-induced switching of the spin-polarized current path is believed to open a new route to graphene-based spintronics applications.

  7. Interface magnetism of Co{sub 2}FeGe Heusler alloy layers and magnetoresistance of Co{sub 2}FeGe/MgO/Fe magnetic tunnel junctions

    SciTech Connect

    Tanaka, M. A. Maezaki, D.; Ishii, T.; Okubo, A.; Mibu, K.; Hiramatsu, R.; Ono, T.

    2014-10-28

    The interface magnetism between Co{sub 2}FeGe Heusler alloy layers and MgO layers was investigated using {sup 57}Fe Mössbauer spectroscopy. Interface-sensitive samples, where the {sup 57}Fe isotope was used only for the interfacial atomic layer of the Co{sub 2}FeGe layer on the MgO layer, were prepared using atomically controlled alternate deposition. The {sup 57}Fe Mössbauer spectra of the interface-sensitive samples at room temperature were found similar to those of the bulk-sensitive Co{sub 2}FeGe films in which the {sup 57}Fe isotope was distributed throughout the films. On the other hand, the tunnel magnetoresistance effect of magnetic tunnel junctions with Co{sub 2}FeGe layers as the ferromagnetic electrodes showed strong reduction at room temperature. These results indicate that the strong temperature dependence of the tunneling magnetoresistance of magnetic tunnel junctions using Heusler alloy electrodes cannot be attributed simply to the reduction of the magnetization at the interfaces between the Heusler alloy and insulator layers.

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

    NASA Astrophysics Data System (ADS)

    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.

  9. Direct measurements of the magnetocaloric effect in pulsed magnetic fields: The example of the Heusler alloy Ni50Mn35In15

    NASA Astrophysics Data System (ADS)

    Ghorbani Zavareh, M.; Salazar Mejía, C.; Nayak, A. K.; Skourski, Y.; Wosnitza, J.; Felser, C.; Nicklas, M.

    2015-02-01

    We have studied the magnetocaloric effect (MCE) in the shape-memory Heusler alloy Ni50Mn35In15 by direct measurements in pulsed magnetic fields up to 6 and 20 T. The results in 6 T are compared with data obtained from heat-capacity experiments. We find a saturation of the inverse MCE, related to the first-order martensitic transition, with a maximum adiabatic temperature change of ΔTad = -7 K at 250 K and a conventional field-dependent MCE near the second-order ferromagnetic transition in the austenitic phase. The pulsed magnetic field data allow for an analysis of the temperature response of the sample to the magnetic field on a time scale of ˜10 to 100 ms, which is on the order of typical operation frequencies (10-100 Hz) of magnetocaloric cooling devices. Our results disclose that in shape-memory alloys, the different contributions to the MCE and hysteresis effects around the martensitic transition have to be carefully considered for future cooling applications.

  10. First-principles and Monte Carlo studies of the Ni2(Mn,Cr)Ga Heusler alloys electronic and magnetic properties

    NASA Astrophysics Data System (ADS)

    Zagrebin, M. A.; Sokolovskiy, V. V.; Smolyakova, E. E.; Buchelnikov, V. D.

    2017-02-01

    Structural, magnetic and electronic properties of a series of Ni2Mn1‑x Cr x Ga Heusler alloys have been studied by means of ab initio calculations and Monte Carlo simulations. The optimized lattice parameters of all investigated compositions are close to 5.81 Å and weakly depend on Cr excess. The martensitic transformation in Ni-Mn-Cr-Ga alloys occurs in all compositional range. Tetragonal distortions weakly depend on Cr concentration. Besides, an increase in energy difference between austenite and martensite with increasing Cr content was observed. For electronic and magnetic properties, it was observed that Ni2Mn1‑x Cr x Ga demonstrate the metallic behavior. Using the SPR-KKR calculations of magnetic exchange constants, we have shown that the largest contribution to the total exchange energy is associated between nearest neighbor Ni-Mn pair. These inter-sublattice interactions in austenitic phase are higher then intra-sublattice interactions (Ni-Ni and Mn(Cr)-Mn(Cr)). Estimated Curie temperatures for Ni2Mn1‑x Cr x Ga are found to decrease with increasing Cr content. All obtained results are in good agreement with experimental data.

  11. Neutron diffraction study of the martensitic transformation and chemical order in Heusler alloy Ni1.91Mn1.29Ga0.8

    DOE PAGES

    Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo; ...

    2015-11-05

    In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni1.91Mn1.29Ga0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of space group P 1more » 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.« less

  12. Intrinsic half-metallicity in fractal carbon nitride honeycomb lattices.

    PubMed

    Wang, Aizhu; Zhao, Mingwen

    2015-09-14

    Fractals are natural phenomena that exhibit a repeating pattern "exactly the same at every scale or nearly the same at different scales". Defect-free molecular fractals were assembled successfully in a recent work [Shang et al., Nature Chem., 2015, 7, 389-393]. Here, we adopted the feature of a repeating pattern in searching two-dimensional (2D) materials with intrinsic half-metallicity and high stability that are desirable for spintronics applications. Using first-principles calculations, we demonstrate that the electronic properties of fractal frameworks of carbon nitrides have stable ferromagnetism accompanied by half-metallicity, which are highly dependent on the fractal structure. The ferromagnetism increases gradually with the increase of fractal order. The Curie temperature of these metal-free systems estimated from Monte Carlo simulations is considerably higher than room temperature. The stable ferromagnetism, intrinsic half-metallicity, and fractal characteristics of spin distribution in the carbon nitride frameworks open an avenue for the design of metal-free magnetic materials with exotic properties.

  13. Intrinsic half metallicity in lithium terminated zigzag graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Tyagi, Neha; Jaiswal, Neeraj K.; Sharma, Varun; Jha, Kamal K.; Srivastava, Pankaj

    2017-01-01

    Half-metallic materials are the prime requisite for future spintronic devices. In present work, the possibility of half-metallic characteristic has been investigated in Li terminated zigzag graphene nanoribbons (ZGNR) using density functional theory. Two different configurations: (i) both edges Li termination (Li-both edges) and (ii) one edge Li termination (Li-one edge), have been examined in the present study. The calculated binding energy (ranging from -3.19 eV to -4.96 eV) confirms that both the considered configurations are energetically viable to obtain. All the considered structures settled in antiferromagnetic ground state which is more stable than that of spin compensated state. Further, it is revealed that upto 100% spin polarization can be achieved (without application of any external electric field) in ZGNR with Li-one edge. Moreover, the observed half-metallicity is found to be independent of the ribbon width and therefore pledges for applications in novel spin filtering devices.

  14. Stress induced half-metallicity in surface defected germanium nanowires.

    PubMed

    Sk, Mahasin Alam; Ng, Man-Fai; Yang, Shuo-Wang; Lim, Kok Hwa

    2012-01-21

    Germanium nanowires (GeNWs) with single, double, quadruple and octuple surface dangling bonds (SDBs) are investigated using density-functional-theory calculations. We show that single SDB defected GeNWs remain semiconducting as their non-defected form while double or multiple SDB defects result in either semiconducting or metallic GeNWs, depending on the defect's locations on the surface. More importantly, we show that the electronic properties of surface defected GeNWs can also be fine-tuned by applying tensile and compressive strains. Upon the right loading, the surface defected GeNWs become half-metallic. In addition, we determine that the surface defected GeNWs can be classified into three classes: (1) GeNWs with zero magnetic moment, which are either metallic or semiconducting; (2) GeNWs with net magnetic moments equal to the number of SDBs, which are semiconducting with distinct spin-up and spin-down configurations; and (3) GeNWs with net magnetic moments significantly lower than the number of SDBs. We also find that only the defected GeNWs that fall under (3) are potentially half-metallic. Our results predict that half-metallic GeNWs can be obtained via engineering of the surface defects and the structures without the presence of impurity dopants.

  15. Structure, magnetic properties and electrical resistivity of Co2FeSi1-xGax Heusler alloy thin films

    NASA Astrophysics Data System (ADS)

    Ramudu, M.; Raja, M. Manivel; Chelvane, J. Arout; Kamat, S. V.

    2016-11-01

    The influence of Ga on the structural, magnetic and half-metallic properties of Co2FeSi1-xGax (0≤x≤1) thin films grown on Si (100) substrates using ultra high vacuum magnetron sputtering has been systematically investigated. The linear increase in cubic lattice parameter from 5.63 Å to 5.73 Å and the Curie temperature (TC) from 854 K to 941 K with x varying from 0 to 1 indicate the progressive substitution of Ga for Si. The coercivity (Hc) was found to decrease from 26 Oe (x=0) to 3 Oe (x=1) at room temperature and is attributed to the decrease in magnetic anisotropy. The magnetic hysteresis loops measured from 300-873 K revealed that the film where Ga completely replaces Si exhibit better stability in both saturation magnetization (Ms) and Hc with temperature. The increase in coercivity at higher temperatures is attributed to the film to substrate interaction. The measured Ms at 100 K decreases from 5.01 μB/f.u. (x=0) to 4.49 μB/f.u. (x=1) and follows the trend of Slater-Pauling rule. The indirect evidence of half-metallic nature is examined from the temperature dependent electrical resistivity measurements.

  16. Computational investigation of half-Heusler compounds for spintronics applications

    NASA Astrophysics Data System (ADS)

    Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram; Xie, Yunkun; Keshavarz, Sahar; Mildebrath, David T.; Wolverton, C.; Ghosh, Avik W.; Butler, W. H.

    2017-01-01

    We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 XYZ half-Heusler compounds (with X = Cr, Mn, Fe, Co, Ni, Ru, Rh; Y = Ti, V, Cr, Mn, Fe, Ni; Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a "Slater-Pauling gap" in the density of states (i.e., a gap or pseudogap after nine states in the three atom primitive cell) in at least one spin channel is a common feature in half-Heusler compounds. We find that the presence of such a gap at the Fermi energy in one or both spin channels contributes significantly to the stability of a half-Heusler compound. We calculate the formation energy of each compound and systematically investigate its stability against all other phases in the open quantum materials database (OQMD). We represent the thermodynamic phase stability of each compound as its distance from the convex hull of stable phases in the respective chemical space and show that the hull distance of a compound is a good measure of the likelihood of its experimental synthesis. We find low formation energies and mostly correspondingly low hull distances for compounds with X = Co, Rh, or Ni, Y = Ti or V, and Z = P, As, Sb, or Si. We identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals with negative formation energy that follow the Slater-Pauling rule of three electrons per atom. Our calculations predict several new, as-yet unknown, thermodynamically stable phases, which merit further experimental exploration—RuVAs, CoVGe, FeVAs in the half-Heusler structure, and NiScAs, RuVP, RhTiP in the orthorhombic MgSrSi-type structure. Further, two interesting zero-moment half-metals, CrMnAs and MnCrAs, are calculated to have negative formation energy. In addition, our calculations predict a number of hitherto unreported semiconducting (e.g., CoVSn and RhVGe), half-metallic (e.g., RhVSb), and near half-metallic (e.g., CoFeSb and CoVP) half-Heusler compounds to lie close to

  17. The effect of Mn content on magnetism and half-metallicity of off-stoichiometric Co2MnAl

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    Using the first-principles calculations within density functional theory (DFT), we investigate the influence of Mn content on magnetism and half-metallicity of off-stoichiometric Co2MnAl. From our calculation, the Mn-poor structure most likely results from antisite disorders where Mn atoms are partially substituted by Co (CoMn antisite) or Al (AlMn antisite) due to their lower formation energy than the structure missing Mn atom. Besides, the half-metallicity is immune to AlMn antisite, while the impurity Co atom in CoMn antisite is responsible for the dramatic decrease in spin polarization. Besides, in the Mn-rich structure where excess impurity Mn occupy the Co sites, impurity Mn atom exhibits antiparallel coupling with other magnetic atoms, resulting in ferrimagnetism. With increasing of Mn content, the spin polarization of Mn-rich structure increases from 75% to 100%. When Mn content rises up to α = 1.875, the corresponding compound Co1.125 Mn1.875 Al owns the perfect spin polarization and stable half-metallicity due to the reason that its Fermi level is situated nearly in the middle of the spin down gap. Hence, a large tunneling magnetoresistance (TMR) of magnetic tunnel junctions (MTJs) could be obtained by using Mn-rich Co2MnAl electrode. Furthermore, when Mn content reaches up to α = 2, the compound converts to inverse Heusler compound Mn2CoAl with an unique band structure that the conduction and valence band edges of the spin up electrons touch at the Fermi level, it is therefore classified to be spin gapless semiconductors.

  18. Impact of excess iron on the calculated electronic and magnetic properties of Co{sub 3–x}Fe{sub x}Si Heusler-compound

    SciTech Connect

    Debbichi, M.; Hamad, B.

    2014-09-14

    Ab initio density functional calculations are performed on the Co{sub 3–x}Fe{sub x}Si alloys with variable iron composition (1≤x≤3). The evolution of the structural, electronic, and magnetic properties is investigated within different levels of approximations. These alloys crystallize in cubic Heusler structures, which evolve from the regular L2₁ structure for Co₂FeSi to the inverse X structure for x≥2. Using on-site Coulomb interactions of U{sub eff}(Co)=3.07 eV and U{sub eff}(Fe)=3.4 eV is found to describe consistently the experimental properties for x≤2. A good agreement between calculated and experimental magnetic moments is found for the cubic inverse Heusler phases without the addition of Hubbard-model. The spin polarization is found to range from 1 for Fe concentrations of x≤2, indicating the half-metallic character, to –0.29 at x=3.

  19. Magnetic properties of Ni40+xMn39-xSn21 (x = 0, 2, 4, 6 and 8 at.%) Heusler alloys

    SciTech Connect

    Lázpita, P.; Barandiarán, J. M.; Chernenko, V. A.; Valle García, B.; Díaz Tajada, E.; Lograsso, T.; Schlagel, D. L.

    2014-05-01

    The low electron concentration region (e/a < 7.75) of the magnetic phase diagram of the off-stoichiometric Ni–Mn–Sn Heusler alloys was investigated in detail by DSC and magnetization measurements of the Ni40+xMn39-xSn21(x = 0, 2, 4, 6 and 8 at.%) alloys. The alloys show a stable austenitic phase without any martensitic transformation down to 5 K even after heat treatment. The Curie temperature exhibits a broad maximum over a large composition range. The evolution of the magnetic moment with the electron concentration fits the data of previous studies and confirms the peak-like dependence in the extended range of e/a values predicted by ab initio calculations. Finally, the explored part of the moment versus e/a curve can be explained in terms of a localized magnetic moment model and full atomic order in the alloys.

  20. Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

    NASA Astrophysics Data System (ADS)

    Wang, X. T.; Cui, Y. T.; Liu, X. F.; Liu, G. D.

    2015-11-01

    The electronic and magnetic properties of Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, and Sb) alloys with a Li2AgSb-type structure were investigated systematically using the first-principle calculations. Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, and Pb) alloys are predicted to be half-metallic ferromagnets at their equilibrium lattice constants. The Zr2Co-based alloys have Mt (the total magnetic moment per unit cell) and Zt (the valence concentration) values following Slater-Pauling rule of Mt=Zt-18. The effects of lattice constants on the electronic and the magnetic properties are discussed in detail. Moreover, all the alloys investigated in this paper have a negative formation energy, which implies that they are thermodynamically stable.

  1. Direct observation of the electronic structure in thermoelectric half-Heusler alloys Zr{sub 1−x}M{sub x}NiSn (M = Y and Nb)

    SciTech Connect

    Hattori, Kengo; Miyazaki, Hidetoshi Yoshida, Kento; Inukai, Manabu; Nishino, Yoichi

    2015-05-28

    This study investigates the electronic and local crystal structures of the hole-doped Zr{sub 1−x}Y{sub x}NiSn and electron-doped Zr{sub 1−x}Nb{sub x}NiSn alloys using synchrotron radiation photoemission spectroscopy (SR-PES) and synchrotron radiation X-ray powder diffraction (SR-XRD) measurements, thereby clarifying the mechanisms underlying the thermoelectric performance of the p- and n-type alloys. SR-XRD analysis reveals an interstitial Ni disorder in the half-Heusler structure and the substitution of the dopant Y and Nb atoms at the Zr site. SR-PES result shows that the variation in the electronic structure of the alloys due to doping can be explained on the basis of the rigid band model. The asymmetric pseudo-gap near the Fermi level, which is rather unexpected from the band structure calculation because of the presence of the interstitial Ni disorder, could possibly be the reason underlying poor thermoelectric performance of p-type half-Heusler ZrNiSn alloys when compared with the n-type counterparts.

  2. Predicting Pathways for Synthesis of Ferromagnetic τ Phase in Binary Heusler Alloy Al-55 pct Mn Through Understanding of the Kinetics of ɛ-τ Transformation

    NASA Astrophysics Data System (ADS)

    Palanisamy, Dhanalakshmi; Singh, Shailesh; Srivastava, Chandan; Madras, Giridhar; Chattopadhyay, Kamanio

    2016-12-01

    This paper outlines the detailed procedure for the synthesis of pure ferromagnetic τ phase in binary Heusler Al-55 pct Mn alloy in bulk form through casting route without any addition of stabilizers. To obtain the processing domain for the formation of the τ phase from high-temperature ɛ phase, isothermal transformation experiments were carried out. The structure and microstructure were characterized by X-ray diffraction and electron microscopy studies. The τ phase start times were obtained through magnetic measurements. In order to tune the casting conditions for the formation of this phase, thermal modeling was carried out to predict the heat extraction rates for copper molds of different diameters (2 to 12 mm) containing hot solids during casting process. This enabled us to estimate the diameter of the mold to be used for obtaining τ phase directly during casting. It was concluded through experimental verification that 10-mm-diameter casting in copper mold is suitable to obtain complete τ phase. A saturation magnetization of 116 emu/g at 10 K was measured for such samples. The Curie point for the τ phase was found to be 668 K (395 °C). Additionally, the cast rod exhibits a compressive strength of 1170 MPa which is higher than those of both ferrites and AlNiCo magnets.

  3. Pressure-magnetic field induced phase transformation in Ni{sub 46}Mn{sub 41}In{sub 13} Heusler alloy

    SciTech Connect

    Rama Rao, N. V. Manivel Raja, M.; Pandian, S.; Esakki Muthu, S.; Arumugam, S.

    2014-12-14

    The effect of hydrostatic pressure and magnetic field on the magnetic properties and phase transformation in Ni{sub 46}Mn{sub 41}In{sub 13} Heusler alloy was investigated. Pressure (P)-magnetic field (H)-temperature (T) phase diagram has been constructed from experimental results. In the P–T contour of the phase diagram, the slope of the austenite-martensite phase boundary line appears positive (dT/dP > 0), while it appears negative (dT/dH < 0) in the H–T contour. The results revealed that pressure and magnetic field have opposite effect on phase stabilization. The combined effect of pressure and magnetic field on martensitic transition has led to two important findings: (i) pressure dependent shift of austenite start temperature (A{sub s}) is higher when larger field is applied, and (ii) field dependent shift of A{sub s} is lowered when a higher pressure is applied. The pressure and magnetic field dependent shift observed in the martensitic transformation has been explained on the basis of thermodynamic calculations. Curie temperature of the phases was found to increase with pressure at a rate of 0.6 K/kbar.

  4. Investigation of the electronic and thermoelectric properties of Fe2ScX (X = P, As and Sb) full Heusler alloys by using first principles calculations

    NASA Astrophysics Data System (ADS)

    Sharma, Sonu; Pandey, Sudhir K.

    2014-11-01

    By using ab initio electronic structure calculations here we report the three new full Heusler alloys—Fe2ScP, Fe2ScAs and Fe2ScSb. These alloys possess a very good thermoelectric behavior and are also expected to be synthesized in laboratories. The first two compounds are indirect band gap semiconductors and the last one shows a semimetallic ground state. The value of the band gap of Fe2ScP and Fe2ScAs is 0.3 eV and 0.09 eV, respectively. The presence of flat conduction bands along the Γ—X-direction suggest the large electron like effective mass and also promises a very good thermoelectric behavior of these compounds. At 200 K, the Seebeck coefficients of Fe2ScP, Fe2ScAs and Fe2ScSb compounds are -770, -386 and -192 µV K-1, respectively. The maximum power factor (PF) is expected for the n-type doping in these materials. The heavily doped Fe2ScP and Fe2ScAs have PF > 60 for a wide temperature range, which is comparable to the PF of Bi2Te3—a well known and one of the most commercially used thermoelectric materials. The present work suggests the possible thermoelectric applicability of these materials in a wide temperature range.

  5. Theory of half-metallic ferrimagnetism in double perovskites.

    PubMed

    Erten, Onur; Meetei, O Nganba; Mukherjee, Anamitra; Randeria, Mohit; Trivedi, Nandini; Woodward, Patrick

    2011-12-16

    Double perovskites such as Sr(2)FeMoO(6) are rare examples of materials with half-metallic ground states and a ferrimagnetic T(c) above room temperature. We present a comprehensive theory of the temperature and disorder dependence of their magnetic properties by deriving and validating a new effective spin Hamiltonian for these materials, amenable to large-scale three-dimensional simulations. We show how disorder, ubiquitous in these materials, affects T(c), the magnetization, and the conduction electron polarization. We conclude with a novel proposal to enhance T(c) without sacrificing polarization.

  6. Memory and Spin Injection Devices Involving Half Metals

    DOE PAGES

    Shaughnessy, M.; Snow, Ryan; Damewood, L.; ...

    2011-01-01

    We suggest memory and spin injection devices fabricated with half-metallic materials and based on the anomalous Hall effect. Schematic diagrams of the memory chips, in thin film and bulk crystal form, are presented. Spin injection devices made in thin film form are also suggested. These devices do not need any external magnetic field but make use of their own magnetization. Only a gate voltage is needed. The carriers are 100% spin polarized. Memory devices may potentially be smaller, faster, and less volatile than existing ones, and the injection devices may be much smaller and more efficient than existing spin injectionmore » devices.« less

  7. Thermoelectric performance of nanostructured p-type Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb1–xSnxhalf-Heusler alloys

    SciTech Connect

    Maji, Pramathesh; Makongo, Julien P.A.; Zhou, Xiaoyuan; Chi, Hang; Uher, Ctirad; Poudeu, Pierre F.P.

    2013-06-01

    Several compositions of the p-type half-Heusler alloys Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb1–xSnx (0≤x≤0.4) were synthesized by mechanically alloying high purity elemental powders using hardened steel jars and balls on a high energy shaker mill. Powder X-ray diffraction (XRD) investigations of several aliquots taken after regularly spaced milling time suggested that single phase products with half-Heusler (HH) structure can be obtained after 10 h. However, XRD and transmission electron microscopy (TEM) studies of several specimens obtained from compacted polycrystalline powders of Z₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb1–xSnx alloys using a uniaxial hot press (HP) revealed the presence of CoSb inclusions with various sizes embedded inside the HH matrix. Hall effect, electrical conductivity, and thermopower data collected between 300 K and 775 K on several compositions suggested that electronic transport in the synthesized Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb1–xSnx/CoSb composites strongly depends on the average size and/or mole fraction of the embedded CoSb inclusions rather than the fraction (x) of Sn substituting for Sb. Among the samples investigated, the nanocomposite with x=0.2, which contains nanometer-scale CoSb inclusions, showed the largest power factor (800 μW/K² m at 775 K) and the lowest lattice thermal conductivity (~2.2 W/m K at 775 K) leading to a six-fold enhancement in the figure of merit when compared to the Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb₀.₉₉Sn₀.₀₁ bulk matrix. - Graphical abstract: CoSb nanoinclusions embedded into a p-type Zr₀.₅Hf₀.₅Co₀.₄Rh₀.₆Sb1–xSnx half-Heusler matrix simultaneously boost the thermopower and carrier mobility leading to a drastic enhancement of the power factor of the resulting bulk nanostructured materials. Highlights: • The phase composition of half-Heusler (HH) alloy is very sensitive

  8. Theoretical investigation of the structural, magnetic and band structure characteristics of Co2FeGe1- x Si x ( x = 0, 0.5, 1) full-Heusler alloys

    NASA Astrophysics Data System (ADS)

    Amari, S.; Dahmane, F.; Omran, S. Bin; Doumi, B.; Yahiaoui, I. E.; Tadjer, A.; Khenata, R.

    2016-11-01

    In this study, the structural, magnetic and electronic properties of the Co2FeGe1- x Si x ( x = 0, 0.5, 1) Heusler compounds have been calculated using the full-potential linearized augmented plane-wave method based on the spin density functional theory within the generalized gradient approximation of Perdew-Burke-Ernzerhof. In order to take into account the correlation effects, we have also performed GGA + U calculations, where the Hubbard on-site Coulomb interaction correction U is calculated by using the constraint local density approximation for the Co and the Mn atoms. The Cu2MnAl-type structure is found to be energetically more favorable than the Hg2CuTitype structure for both the Co2FeSi and the Co2FeGe compounds. The calculated atomic resolved densities of states of Co2FeSi and Co2FeGe indicate nearly half-metallic behaviors with small spindown electronic densities of states at the Fermi level. This behavior is corrected by including the Hubbard Coulomb energy U term. The Coulomb exchange correlation U confirms the halfmetallic property in both the Co2FeSi and the Co2FeGe compounds. We also discuss the electronic structures, the total and the partial densities of states, and the local magnetic moments. The Co2FeGe0.5Si0.5 compound shows a nearly half-metallic behavior with a small spin-down electronic density of states at the Fermi level in both the GGA and GGA+ U approximations.

  9. Half-metallic ferromagnetism in Cu doped ZnO?

    NASA Astrophysics Data System (ADS)

    Ye, Lin-Hui; Freeman, A. J.

    2004-03-01

    It has been shown that diluted magnetic semiconductors could form by hole doping into ZnO(T.Dietl, et al.,) Science 287, 1019(2000). In this work doping by non-magnetic Cu into ZnO has been simulated by the accurate ab initio FLAPW method(E.Wimmer, H.Krakauer, M.Weinert, and A.J.Freeman, Phys. Rev. B 24), 864(1981), and references therein, using GGA to represent the exchange-correlation potential. For a 1/8 doping concentration which is simulated by a 16 atom supercell, we find magnetic moments of 0.58 μB on Cu, and 0.08 μB or 0.05 μB on neighboring O. Decreasing the doping concentration to 1/16 causes the magnetic moments change by 0.005 μ_B. In the ferromagnetic (FM) phase, the system is half-metallic. The hole states on the Fermi surface are mainly determined by Cu 3d and O 2p hybridization. The calculated exchange splitting is 0.45 eV which opens a half-metallic gap of 0.30 eV. For comparison with the FM phase, several anti-ferromagnetic (AFM) phases are being investigated using the doubled supercell. To design possible diluted magnetic semiconductors, simulations of doping by other non-magnetic ions into ZnO are also in progress.

  10. Half-metallicity in aluminum-doped zigzag silicene nanoribbons

    NASA Astrophysics Data System (ADS)

    Dong, Yao-Jun; Wang, Xue-Feng; Vasilopoulos, P.; Zhai, Ming-Xing; Wu, Xue-Mei

    2014-03-01

    The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every three primitive cells, they become half-metallic in some cases, a property that can be used in spintronic devices. More interestingly, spin-down electrons can be transported at the Fermi energy when the Al atom is placed on the sub-edge site. In contrast, spin-up electrons can be transported at the Fermi energy when the ZSiNRs are doped on sites near their centre. The magnetic moment on the edge is considerably suppressed if the Al atom is doped on edge or near-edge sites. Similar results are obtained for a phosphorus-(P) and boron-(B) doped ZSiNR. When two or more Si atoms are replaced by Al atoms, in general the half-metallic behaviour is replaced by a metallic, spin gapless semiconducting or semiconducting one. When a line of six Si atoms, along the ribbon's width, are replaced by Al atoms, the spin resolution of the band structure is suppressed and the system becomes nonmagnetic.

  11. Determination of the magnetic ground state in the martensite phase of Ni-Mn-Z (Z = In, Sn and Sb) off-stoichiometric Heusler alloys by nonlinear AC susceptibility.

    PubMed

    Umetsu, R Y; Fujita, A; Ito, W; Kanomata, T; Kainuma, R

    2011-08-17

    DC and AC magnetic measurements were carried out to clarify the difference in the magnetic ground state depending on the kinds of Z element used in the martensite phase in Ni-Mn-Z (Z = In, Sn and Sb) off-stoichiometric Heusler alloys. Magnetic field cooling effects were observed in the DC thermomagnetization curves in the low temperature regions, and a frequency dependence on AC susceptibility was also observed in both real and imaginary parts of the susceptibility. Negative divergence was clearly observed in nonlinear AC susceptibility only for the Ni(50)Mn(40)Sb(10) alloy, suggesting that the magnetic feature of its ground state is the spin-glass state. The magnetic ground state of the martensite phase in these alloys would relate to the magnetic configuration of the Mn atoms in the ferromagnetic austenite phase.

  12. Growth of Co2FeAl Heusler alloy thin films on Si(100) having very small Gilbert damping by Ion beam sputtering

    NASA Astrophysics Data System (ADS)

    Husain, Sajid; Akansel, Serkan; Kumar, Ankit; Svedlindh, Peter; Chaudhary, Sujeet

    2016-06-01

    The influence of growth temperature Ts (300–773 K) on the structural phase ordering, static and dynamic magnetization behaviour has been investigated in ion beam sputtered full Heusler alloy Co2FeAl (CFA) thin films on industrially important Si(100) substrate. The B2 type magnetic ordering is established in these films based on the clear observation of the (200) diffraction peak. These ion beam sputtered CFA films possess very small surface roughness of the order of subatomic dimensions (<3 Å) as determined from the fitting of XRR spectra and also by AFM imaging. This is supported by the occurrence of distinct Kiessig fringes spanning over the whole scanning range (~4°) in the x-ray reflectivity (XRR) spectra. The Gilbert damping constant α and effective magnetization 4πMeff are found to vary from 0.0053 ± 0.0002 to 0.0015 ± 0.0001 and 13.45 ± 00.03 kG to 14.03 ± 0.04 kG, respectively. These Co2FeAl films possess saturation magnetization ranging from 4.82 ± 0.09 to 5.22 ± 0.10 μB/f.u. consistent with the bulk L21-type ordering. A record low α-value of 0.0015 is obtained for Co2FeAl films deposited on Si substrate at Ts ~ 573 K.

  13. Growth of Co2FeAl Heusler alloy thin films on Si(100) having very small Gilbert damping by Ion beam sputtering

    PubMed Central

    Husain, Sajid; Akansel, Serkan; Kumar, Ankit; Svedlindh, Peter; Chaudhary, Sujeet

    2016-01-01

    The influence of growth temperature Ts (300–773 K) on the structural phase ordering, static and dynamic magnetization behaviour has been investigated in ion beam sputtered full Heusler alloy Co2FeAl (CFA) thin films on industrially important Si(100) substrate. The B2 type magnetic ordering is established in these films based on the clear observation of the (200) diffraction peak. These ion beam sputtered CFA films possess very small surface roughness of the order of subatomic dimensions (<3 Å) as determined from the fitting of XRR spectra and also by AFM imaging. This is supported by the occurrence of distinct Kiessig fringes spanning over the whole scanning range (~4°) in the x-ray reflectivity (XRR) spectra. The Gilbert damping constant α and effective magnetization 4πMeff are found to vary from 0.0053 ± 0.0002 to 0.0015 ± 0.0001 and 13.45 ± 00.03 kG to 14.03 ± 0.04 kG, respectively. These Co2FeAl films possess saturation magnetization ranging from 4.82 ± 0.09 to 5.22 ± 0.10 μB/f.u. consistent with the bulk L21-type ordering. A record low α-value of 0.0015 is obtained for Co2FeAl films deposited on Si substrate at Ts ~ 573 K. PMID:27357004

  14. Effect of growth temperature on structural, magnetic, and transport properties of Co2Cr0.6Fe0.4Al Heusler alloy sputtered thin films

    NASA Astrophysics Data System (ADS)

    Yadav, Anjali; Chaudhary, Sujeet

    2015-02-01

    The effect of growth temperature TS on crystallographic structure, DC-magnetization, and electrical transport behavior of pulsed dc-magnetron sputtered Co2Cr0.6Fe0.4Al Heusler alloy thin films has been investigated. The increase in TS enhances the crystallite size, structural ordering in these films, eventually resulting in the increase in saturation magnetization to 2.4 μB/f.u. The (220) textured growth of thin films induces an in-plane magnetic anisotropy of ˜2.1 × 104 erg/cc in these films. The improvement in structural ordering is accompanied with the systematic increase in resistivity ratio ρ(300)/ρ(20 K) and also with the change in sign of temperature coefficients of resistivity from negative to positive at TS = 500 °C. In addition, a resistivity minimum is observed at low temperature in the films deposited at TS>400 °C. The resistivity behavior at low temperature is governed by e-e scattering (T2 dependence), one-magnon scattering (T3 dependence), and weak localization effect (T1/2). However at higher temperature, the resistivity behavior is governed by Tn power law, and the value of n was found to be 1.35 and 0.91 for the films grown at 500 and 600 °C, respectively. The anomalous Hall Effect studies revealed the presence of side-jump scattering mechanism in Hall resistivity consistent with the structural, transport, and DC-magnetization measurements. Nearly, temperature independent Hall sensitivity behavior is observed for these samples in a moderate field range from 0 to 0.3 T, which shows the suitability of the material for developing Hall sensors.

  15. Reproducible magnetostrain behavior induced by structure transformation for Ni46Co4Mn39Sn11 Heusler alloy

    NASA Astrophysics Data System (ADS)

    Li, Z.; Xu, K.; Zhang, Y. L.; Jing, C.

    2015-01-01

    This paper presents the strain behavior associated with martensitic transformation for polycrystalline Ni46Co4Mn39Sn11. The unique reproducible magnetostrain in this alloy has been realized within a magnetic field change of 3 T, and its maximum value achieves about 0.012% at 225 K, which is almost ten times higher than that in Ni-Mn-Sn ternary alloy. Such a reproducible phenomenon could be attributed to the occurrence of the reversible transformation between multi-variant martensite and austenite under an applied isothermal magnetic field.

  16. Atomic disorder and the magnetic, electrical, and optical properties of a Co{sub 2}CrAl Heusler alloy

    SciTech Connect

    Svyazhin, A. D. Shreder, E. I.; Voronin, V. I.; Berger, I. F.; Danilov, S. E.

    2013-03-15

    Two Co{sub 2}CrAl alloy samples subjected to different heat treatment regimes are studied. An exact distribution of atoms over the sublattices in the samples is determined by X-ray diffraction and neutron diffraction methods. These data are used to perform ab initio density of states calculations and to calculate the magnetic moments of the samples in a coherent potential approximation. The calculated magnetic moments are compared to the experimental values. The effect of atomic ordering on the electronic structure near the Fermi level is analyzed using optical methods. The possible causes of the detected temperature dependence of the electrical resistivity, unusual for metallic alloys, are discussed.

  17. Co1.5 Fe1.5 Ge and Co2 MnSi Half-Metal Magnetic behavior tested by spin-resolved photoemission and ferromagnetic resonance

    NASA Astrophysics Data System (ADS)

    Andrieu, Stéphane

    2015-03-01

    In a magnetic spin-valve or tunnel junction, a crucial parameter to get both large magnetoresistance (MR) and a good Spin Transfer Torque (STT) efficiency is the spin-polarization of the magnetic electrodes. So-called ``Half-Metallic'' Magnetic (HMM) materials are of interest for such devices due to the existence of a spin-gap at the Fermi level for minority spins. Recently, MR enhancements have been observed by different groups on Co2-xFe1 +xGe and Co2MnSi Heusler materials, suggesting HMM behavior. A second consequence of that minority spin gap is that very low magnetic damping is expected. Combining both properties in a device is a challenge for decreasing the critical current necessary to switch the magnetization using STT. Up to now, many Heusler alloys are claimed to get this HMM property, but direct demonstration using spin-resolved photoemission is often missing. Here we focus on 2 systems, (i) Co1.5Fe1.5Ge for which a significant increase of the GMR was observed in spin valves, and (ii) Co2MnSi for which very large TMR values were observed in MgO-based MTJs. The Co1.5Fe1.5Ge and Co2MnSi(001) films (noted CFG and CMS) were prepared by Molecular Beam Epitaxy coupled to the Spin-Resolved PhotoEmission (SR-PES) set-up on CASSIOPEE beamline at SOLEIL synchrotron. The L21 chemical ordering was confirmed in CFG films by using anomalous diffraction on SIXS beamline at SOLEIL. However, SR-PES experiments did not show any HMM behavior on our CFG films. Similar PES experiments performed on CMS showed that the minority spin density of states (DOS) drops down to zero at -0.4eV below EF, leading to a 100% spin polarization. However, we also observed an increase of the minority spin DOS at EF, not predicted by ab initio calculations on the bulk structure. The spin-gap is thus decreased due to the surface symmetry breaking. We will show however that this spin-gap can be enlarged when finishing the surface by 1 Mn atomic plane, or when covering with the MgO barrier

  18. Determination of the normal and anomalous hall effect coefficients in ferromagnetic Ni{sub 50}Mn{sub 35}In{sub 15-x}Si{sub x} Heusler alloys at the martensitic transformation

    SciTech Connect

    Granovskii, A. B. Prudnikov, V. N.; Kazakov, A. P.; Zhukov, A. P.; Dubenko, I. S.

    2012-11-15

    The magnetization, the electrical resistivity, the magnetoresistance, and the Hall resistivity of Ni{sub 50}Mn{sub 35}In{sub 15-x}Si{sub x} (x = 1.0, 3.0, 4.0) Heusler alloys are studied at T = 80-320 K. The martensitic transformation in these alloys occurs at T = 220-280 K from the high-temperature ferromagnetic austenite phase into the low-temperature martensite phase having a substantially lower magnetization. A method is proposed to determine the normal and anomalous Hall effect coefficients in the presence of magnetoresistance and a possible magnetization dependence of these coefficients. The resistivity of the alloys increases jumpwise during the martensitic transformation, reaches 150-200 {mu}{Omega} cm, and is almost temperature-independent. The normal Hall effect coefficient is negative, is higher than that of nickel by an order of magnitude at T = 80 K, decreases monotonically with increasing temperature, approaches zero in austenite, and does not undergo sharp changes in the vicinity of the martensitic transformation. At x = 3, a normal Hall effect nonlinear in magnetization is detected in the immediate vicinity of the martensitic transformation. The temperature dependences of the anomalous Hall effect coefficient in both martensite and austenite and, especially, in the vicinity of the martensitic transformation cannot be described in terms of the skew scattering, the side jump, and the Karplus-Lutinger mechanisms from the anomalous Hall effect theory. The possible causes of this behavior of the magnetotransport properties in Heusler alloys are discussed.

  19. Tunable damping in the Heusler compound Co2 -xIrxMnSi

    NASA Astrophysics Data System (ADS)

    Köhler, Albrecht; Wollmann, Lukas; Ebke, Daniel; Chadov, Stanislav; Kaiser, Christian; Diao, Zhitao; Zheng, Yuankai; Leng, Qunwen; Felser, Claudia

    2016-03-01

    Here we report on the realization of tuning the intrinsic damping in the half-metallic Heusler compound Co2MnSi by substituting Co by Ir. The work includes theoretical calculations and experimental measurements on bulk and thin films samples. Control of damping is to remove unwanted magnetization motion and suppress signal echoes through uncontrolled precession of the magnetization for future implementation of this material into, e.g., current perpendicular plane-giant-magnetoresistance sensors. Density functional calculations revealed stable magnetization and increasing damping parameter with Iridium concentration, whereas the half metallicity could be retained. The calculations are consistent with experimental results from bulk and thin film samples of this report and elucidate the linear dependence of the Gilbert damping parameter on the substituent concentration. This report again demonstrates the inherent tunability of Heusler compounds, which constitutes a pivotal feature of this material class.

  20. Growth of Cr2CoGa and inverse Heusler thin films using Molecular Beam Epitaxy

    NASA Astrophysics Data System (ADS)

    Jamer, Michelle; Decapua, Matthew; Player, Gabriel; Heiman, Don

    Theoretical calculations have predicted the existence of inverse Heusler compounds that exhibit zero-moment magnetization while retaining their half-metallicity. These unique compounds have been labeled spin gapless semiconductors (SGS), where the density of states (DOS) can behave as a half-metal or gapless semiconductor. There is a special interest for zero-moment SGS compounds since traditional antiferromagnets cannot be spin-polarized. Such compounds are experimentally attractive for future spintronic devices due to their large magnetic transition temperature (400-800 K). This work focuses on zero-moment inverse Heusler compounds including Cr2CoGa and Mn3Al. Thin films have been grown using MBE and their magnetic, structural, and electrical properties of these compounds have been characterized by various techniques, including XMCD and magnetometry. The atomic moments are found to be large, but significant cancellations lead to small average moments. Supported by NSF Grant ECCS-1402738.

  1. First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors

    NASA Astrophysics Data System (ADS)

    Jakobsson, A.; Mavropoulos, P.; Şaşıoǧlu, E.; Blügel, S.; Ležaić, M.; Sanyal, B.; Galanakis, I.

    2015-05-01

    Employing first-principles electronic-structure calculations in conjunction with the frozen-magnon method, we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless semiconductor (SGS) compounds Mn2CoAl , Ti2MnAl , Cr2ZnSi , Ti2CoSi , and Ti2VAs . We find that their magnetic behavior is similar to the half-metallic ferromagnetic full-Heusler alloys, i.e., the intersublattice exchange interactions play an essential role in the formation of the magnetic ground state and in determining the Curie temperature Tc. All compounds, except Ti2CoSi , possess a ferrimagnetic ground state. Due to the finite energy gap in one spin channel, the exchange interactions decay sharply with the distance, and hence magnetism of these SGSs can be described considering only nearest- and next-nearest-neighbor exchange interactions. The calculated spin-wave dispersion curves are typical for ferrimagnets and ferromagnets. The spin-wave stiffness constants turn out to be larger than those of the elementary 3 d ferromagnets. Calculated exchange parameters are used as input to determine the temperature dependence of the magnetization and Tc of the SGSs. We find that the Tc of all compounds is much above the room temperature. The calculated magnetization curve for Mn2CoAl as well as the Curie temperature are in very good agreement with available experimental data. This study is expected to pave the way for a deeper understanding of the magnetic properties of the inverse-Heusler-based SGSs and enhance the interest in these materials for application in spintronic and magnetoelectronic devices.

  2. Quaternary Heusler compounds Co(2-x)Rh(x)MnZ (Z = Ga, Sn, Sb): crystal structure, electronic structure, and magnetic properties.

    PubMed

    Alijani, Vajiheh; Winterlik, Juergen; Fecher, Gerhard H; Naghavi, S Shahab; Chadov, Stanislav; Gruhn, Thomas; Felser, Claudia

    2012-02-01

    Within the huge family of Heusler compounds only a few quaternary derivatives are known that crystallize in the F43m space group. In this work, the yet unreported compounds CoRhMnZ (Z = Ga, Sn, Sb) and the alloy Co(0.5)Rh(1.5)MnSb were investigated in detail by experimental techniques and theoretical methods. The ab initio calculations predict the CoRhMnZ compounds to be half-metallic ferromagnets or to be close to the half-metallic ferromagnetic state. Calculations of the elastic constants show that the cubic structure is stable in compounds containing Mn. Both calculations and experiment reveal that Mn cannot be exchanged by Fe (CoRhFeGa). The low temperature magnetization of the compounds is in the range of 3.4-5.5 μ(B) depending on the composition. The best agreement between experiment and calculation has been achieved for CoRhMnSn (5 μ(B)). The other compounds are also cubic but tend to anti-site disorder. Compared to Co(2)MnSn it is interesting to note that the magnetic properties and half-metallicity are preserved when replacing one of the 'magnetic' Co atoms by a 'non-magnetic' Rh atom. This allows us to increase the spin-orbit interaction at one of the lattice sites while keeping the properties as a precondition for applications and physical effects relying on a large spin-orbit interaction. The Curie temperatures were determined from measurements in induction fields of up to 1 T by applying molecular field fits respecting the applied field. The highest Curie temperature was found for CoRhMnSn (620 K) that makes it, together with the other well defined properties, attractive for above room temperature spintronic applications.

  3. Electronic structure of Zr-Ni-Sn systems: role of clustering and nanostructures in half-Heusler and Heusler limits.

    PubMed

    Do, Dat T; Mahanti, S D; Pulikkoti, Jiji J

    2014-07-09

    Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics which can go from semiconducting half-Heusler (HH) limit, ZrNiSn, to metallic Heusler (FH) limit, ZrNi2Sn. Recently Makongo et al (2011 J. Am. Chem. Soc. 133 18843) found that dramatic improvement in the thermoelectric power factor of HH can be achieved by putting excess Ni into the system. This was attributed to an energy filtering mechanism due to the presence of FH nanostructures in the HH matrix. Using density functional theory we have investigated clustering and nanostructure formation in ZrNi1+xSn (0 ⩽ x ⩽ 1) systems near the HH (x = 0) and FH (x = 1) ends and have found that excess Ni atoms in HH tend to stay close to each other and form nanoclusters. On the other hand, there is competing interaction between Ni-vacancies occupying different sites in FH which prevents them from forming vacancy nanoclusters. Effects of nano-inclusions on the electronic structure near HH and FH ends are discussed.

  4. Investigation of thermoelectric properties of half-metallic Co₂MnGe by using first principles calculations.

    PubMed

    Sharma, S; Pandey, S K

    2014-05-28

    By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of the Co2MnGe Heusler compound. The density of state plots, dispersion curves and the total energy of paramagnetic and ferromagnetic (FM) phases clearly show the half-metallic FM ground state for the compound, with an indirect band gap of about 400 meV in the minority spin channel. It has an integer value of the magnetic moment equal to 5 μ(B). In the FM phase a very large value (∼ 550 µV K(-1)) of the Seebeck coefficient (S) is obtained for down-spin electrons due to the existence of an almost flat conduction band along X in the Γ direction. The two-current model has been used to find the total S and the obtained value is about 10 µV K(-1). The calculated values of the Seebeck coefficient, resistivity and electronic thermal conductivity show nice agreement with the experimental results.

  5. Development of spin-gapless semiconductivity and half metallicity in Ti2MnAl by substitutions for Al

    NASA Astrophysics Data System (ADS)

    Lukashev, Pavel; Gilbert, Simeon; Staten, Bradley; Hurley, Noah; Fuglsby, Ryan; Kharel, Parashu; Huh, Yung; Valloppilly, Shah; Zhang, Wenyong; Yang, K.; Sellmyer, David J.

    In recent years, ever increasing interest in spin-based electronics has resulted in the search for a new class of materials that can provide a high degree of spin polarized electron transport. An ideal candidate would act like insulator for one spin channel and a conductor or semiconductor for the opposite spin channel (e.g., half metal (HM), spin-gapless semiconductor (SGS)). Here, we present the combined computational, theoretical, and experimental study of Ti2MnAl, a Heusler compound with potential application in the field of spintronics. We show that in the ground state this material is metallic, however it becomes a SGS when 50% of Al is substituted with In (e.g., Ti2MnAl0.5In0.5) , and a HM when 50% of Al is substituted with Sn (e.g., Ti2MnAl0.5Sn0.5) . Detailed study of the structural, electronic, and magnetic properties of these materials is presented. Financial support: DOE/BES (DE-FG02-04ER46152); NSF NNCI: 1542182; NRI; Academic and Scholarly Excellence Funds, Office of Academic Affairs, SDSU; UNI Faculty Summer Fellowship; Program for Outstanding Innovative Talents in Hohai University.

  6. Ab initio study of effect of Co substitution on the magnetic properties of Ni and Pt-based Heusler alloys

    NASA Astrophysics Data System (ADS)

    Roy, Tufan; Chakrabarti, Aparna

    2017-04-01

    Using density functional theory based calculations, we have carried out in-depth studies of effect of Co substitution on the magnetic properties of Ni and Pt-based shape memory alloys. We show the systematic variation of the total magnetic moment, as a function of Co doping. A detailed analysis of evolution of Heisenberg exchange coupling parameters as a function of Co doping has been presented here. The strength of RKKY type of exchange interaction is found to decay with the increase of Co doping. We calculate and show the trend, how the Curie temperature of the systems vary with the Co doping.

  7. Structure and composition of layers of Ni-Co-Mn-In Heusler alloys obtained by pulsed laser deposition

    NASA Astrophysics Data System (ADS)

    Wisz, Grzegorz; Sagan, Piotr; Stefaniuk, Ireneusz; Cieniek, Bogumil; Maziarz, Wojciech; Kuzma, Marian

    2016-12-01

    In present work we were analysing thin layers of Ni-Co-Mn-In alloys, grown by pulsed laser deposition method (PLD) on Si, NaCl and glass substrates. For target ablation the second harmonics of YAG:Nd3+ laser was used. The target had the composition Ni45Co5Mn34.5In14.5. The morphology of the layers and composition were studied by electron microscopy TESCAN Vega3 equipped with microanalyzer EDS - Easy EdX system working with Esprit Bruker software. The X-ray diffraction measurements (XRD), performed on spectrometer Bruker XRD D8 Advance system, reveals Ni2-Mn-In cubic phase having lattice constant a = 6.02Å.

  8. High strain in polycrystalline Ni{sub 48.8}Mn{sub 31.4}Ga{sub 19.8} Heusler alloys under overlapped static and oscillating magnetic fields

    SciTech Connect

    Montanher, D. Z.; Pereira, J. R. D.; Cótica, L. F.; Santos, I. A.; Gotardo, R. A. M.; Viana, D. S. F.; Garcia, D.; Eiras, J. A.

    2014-09-21

    Martensitic polycrystalline Ni{sub 48.8}Mn{sub 31.4}Ga{sub 19.8} Heusler alloys, with a stacking period of 14 atomic planes at room temperature, were innovatively processed by combining high-energy ball milling and powder metallurgy. Bulk samples were mechanically coupled to a piezoelectric material in a parallel configuration, and the mechanical deformation of the studied system due to the twin's variant motion was investigated under overlapped static and oscillating magnetic fields. A reversible and high mechanical deformation is observed when the frequency of the oscillating magnetic field is tuned with the natural vibration frequency of this system. In this condition, a linear deformation as a function of the static magnetic field amplitude occurs in the ±4 kOe range, and a mechanical deformation of 2% at 10 kOe is observed.

  9. 〈001〉 textured polycrystalline current-perpendicular-to-plane pseudo spin-valves using Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) Heusler alloy

    SciTech Connect

    Du, Ye; Varaprasad, B. S. D. Ch. S.; Takahashi, Y. K.; Furubayashi, T.; Hono, K.

    2013-11-11

    The orientation dependence of current-perpendicular-to-plane giant-magnetoresistance (CPP-GMR) was investigated by fabricating 〈001〉 textured polycrystalline pseudo spin valves (PSVs) with Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) (CFGG) Heusler alloy ferromagnetic layers and a Ag spacer. The PSV with 10 nm CFGG annealed at 400 °C exhibited the resistance-change area product (ΔRA) of 5.8 mΩ (MR ratio of 16%), the largest value reported for polycrystalline CPP-(P)SVs. The 〈001〉 textured CFGG PSV outperforms the 〈011〉 textured CFGG PSV possibly due to the reduced lattice mismatch or improved band matching at the CFGG/Ag interface.

  10. Co2MnSi Heusler alloy as an enhancing layer of perpendicular magnetic anisotropy for MgO-based magnetic tunnel junctions with L10 ordered FePd

    NASA Astrophysics Data System (ADS)

    Bae, Taejin; Ko, Jungho; Lee, Sangho; Cha, Jongin; Hong, Jongill

    2016-01-01

    Ultra-thin Co2MnSi Heusler alloy improves perpendicular magnetic anisotropy of FePd in an MgO-based magnetic tunnel junction after annealing it just once at a temperature of as low as 400 °C. Co2MnSi as thin as 1.0 nm inserted between MgO and FePd facilitated phase-transformation of 3-nm-thick FePd to ordered L10 and led a change in magnetic anisotropy to perpendicular-to-the-plane. To make it even better, FePd also helped the phase-transformation of Co2MnSi to ordered B2 known to have high spin polarization, which makes the L10 FePd/B2 Co2MnSi bilayer promising for perpendicular-magnetic tunnel junction and improving both thermal stability and tunnel magnetoresistance.

  11. Epitaxial growth and surface properties of half-metal NiMnSb films.

    PubMed

    Borca, C N; Ristoiu, D; Jeong, H-K; Komesu, Takashi; Caruso, A N; Pierre, J; Ranno, L; Nozières, J P; Dowben, P A

    2007-08-08

    We present, herein, an extended study of the half-Heusler alloy NiMnSb, starting with the deposition technique, continuing with the basic structural and magnetic properties of the thin films, and finishing with the electronic and compositional properties of their surfaces. The experimental methods we apply combine magnetization and magnetoresistivity measurements, atomic force microscopy, ferromagnetic resonance, x-ray and neutron diffraction, low energy electron diffraction, angle resolved x-ray photoemission, extended x-ray absorption fine structure spectroscopy, soft x-ray magnetic circular dichroism and spin polarized inverse photoemission spectroscopy. We find that stoichiometric surfaces exhibit close to 100% spin polarization at the centre of the surface Brillouin zone at the Fermi edge at ambient temperatures. There is strong evidence for a moment reordering transition at around 80 K which marks the crossover from a high polarization state (T<80 K) to a more representative metallic ferromagnetic state (T>80 K). The results from the different experimental techniques are successively reviewed, with special emphasis on the interplay between composition and electronic structure of the NiMnSb film surfaces. Surface segregation, consistent with a difference in free enthalpy between the surface and the bulk, is induced by annealing treatments. This surface segregation greatly reduces the surface polarization.

  12. Theoretical investigations of electronic structure and magnetism in Zr2CoSn full-Heusler compound

    NASA Astrophysics Data System (ADS)

    Birsan, A.; Kuncser, V.

    2015-08-01

    The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. It was shown that the ferromagnetic ordered Hg2CuTi-type crystal structure is energetically the most favorable for this compound. The total magnetic moment is 3 μB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by more than 5%.

  13. The thermodynamic, electronic and magnetic properties of Ni2MnX (X=Ge, Sn, Sb) Heusler alloys: a quasi-hormonic Debye model and first principles study

    NASA Astrophysics Data System (ADS)

    Li, Jia; Zhang, Zhidong; Sun, Yubao; Zhang, Jian; Zhou, Guoxiang; Luo, Hongzhi; Liu, Guodong

    2013-01-01

    The thermodynamic, electronic and magnetic properties of Ni2MnX (X=Ge, Sn, Sb) Heusler alloys are investigated using the quasi-hormonic Debye model and the first principles calculation based on the density-functional-theory. The calculated results of the temperature dependent bulk modulus, coefficient of thermal expansion and the P-V relation for Ni2MnX (X=Ge, Sn, Sb) indicate that the bonding strength becomes stronger along the sequence of Ni2MnSb→Ni2MnSn→Ni2MnGe. The slower change trend of temperature dependent heat capacity of Ni2MnGe than that of Ni2MnSn and Ni2MnSb stems from the larger contribution of electronic heat capacity and smaller contribution of lattice heat capacity compared to the other two alloys. The ferromagnetic coupling order between the Ni and Mn is confirmed by our first principles calculations. The total moments in one primitive cell for the three alloys are all about 4.0 μB which are mainly carried by Mn atom with about 3.5 μB as can be seen from the magnetization density distribution.

  14. Doping a correlated band insulator: a new route to half-metallic behavior.

    PubMed

    Garg, Arti; Krishnamurthy, H R; Randeria, Mohit

    2014-03-14

    We demonstrate in a simple model the surprising result that turning on an on-site Coulomb interaction U in a doped band insulator leads to the formation of a half-metallic state. In the undoped system, we show that increasing U leads to a first order transition at a finite value UAF between a paramagnetic band insulator and an antiferomagnetic Mott insulator. Upon doping, the system exhibits half-metallic ferrimagnetism over a wide range of doping and interaction strengths on either side of UAF. Our results, based on dynamical mean field theory, suggest a new route to half metallicity, and will hopefully motivate searches for new materials for spintronics.

  15. Realization of multifunctional shape-memory ferromagnets in all-d-metal Heusler phases

    SciTech Connect

    Wei, Z. Y.; Liu, E. K. Chen, J. H.; Xi, X. K.; Zhang, H. W.; Wang, W. H.; Wu, G. H.; Li, Y.; Liu, G. D.; Luo, H. Z.

    2015-07-13

    Heusler ferromagnetic shape-memory alloys (FSMAs) normally consist of transition-group d-metals and main-group p-elements. Here, we report the realization of FSMAs in Heusler phases that completely consist of d metals. By introducing the d-metal Ti into NiMn alloys, cubic B2-type Heusler phase is obtained and the martensitic transformation temperature is decreased efficiently. Strong ferromagnetism is established by further doping Co atoms into the B2-type antiferromagnetic Ni-Mn-Ti austenite. Based on the magnetic-field-induced martensitic transformations, collective multifunctional properties are observed in Ni(Co)-Mn-Ti alloys. The d metals not only facilitate the formation of B2-type Heusler phases but also establish strong ferromagnetic coupling and offer the possibility to tune the martensitic transformation.

  16. Growth and Electronic Structure of Heusler Compounds for Use in Electron Spin Based Devices

    NASA Astrophysics Data System (ADS)

    Patel, Sahil Jaykumar

    Spintronic devices, where information is carried by the quantum spin state of the electron instead of purely its charge, have gained considerable interest for their use in future computing technologies. For optimal performance, a pure spin current, where all electrons have aligned spins, must be generated and transmitted across many interfaces and through many types of materials. While conventional spin sources have historically been elemental ferromagnets, like Fe or Co, these materials pro duce only partially spin polarized currents. To increase the spin polarization of the current, materials like half-metallic ferromagnets, where there is a gap in the minority spin density of states around the Fermi level, or topological insulators, where the current transport is dominated by spin-locked surface states, show promise. A class of materials called Heusler compounds, with electronic structures that range from normal metals, to half metallic ferromagnets, semiconductors, superconductors and even topological insulators, interfaces well with existing device technologies, and through the use of molecular beam epitaxy (MBE) high quality heterostructures and films can be grown. This dissertation examines the electronic structure of surfaces and interfaces of both topological insulator (PtLuSb-- and PtLuBi--) and half-metallic ferromagnet (Co2MnSi-- and Co2FeSi--) III-V semiconductor heterostructures. PtLuSb and PtLuBi growth by MBE was demonstrated on Alx In1--xSb (001) ternaries. PtLuSb (001) surfaces were observed to reconstruct with either (1x3) or c(2x2) unit cells depending on Sb overpressure and substrate temperature. viii The electronic structure of these films was studied by scanning tunneling microscopy/spectroscopy (STM/STS) and photoemission spectroscopy. STS measurements as well as angle resolved photoemission spectropscopy (ARPES) suggest that PtLuSb has a zero-gap or semimetallic band structure. Additionally, the observation of linearly dispersing surface

  17. Study of half-metallic ferromagnetism and elastic properties of Cd1- x Cr x Z (Z=S, Se)

    NASA Astrophysics Data System (ADS)

    Rani, Anita; Kumar, Ranjan

    2016-12-01

    We have studied the structural, electronic and magnetic properties of Cd1- x Cr x S and Cd1- x Cr 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 Cd1- x Cr x S and Cd1- x Cr 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 F). Total magnetic moment of these compounds is due to 3 d 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.

  18. Improved half-metallic gap of zincblende half-metal superlattices with the Tran-Blaha modified Becke-Johnson density functional

    NASA Astrophysics Data System (ADS)

    Guo, San-Dong

    2016-08-01

    Binary transition-metal pnictides and chalcogenides half-metallic ferromagnetic materials with zincblende structure, being compatible with current semiconductor technology, can be used to make high-performance spintronic devices. Here, we investigate electronic structures and magnetic properties of composite structure ((CrX)2 /(YX)2 (X=As, Sb; Se, Te and Y=Ga; Zn) superlattices) of zincblende half-metallic ferromagnetism and semiconductor by using Tran and Blaha's modified Becke and Johnson (mBJ) exchange potential. Calculated results show that they all are half-metallic ferromagnets with both generalized gradient approximation (GGA) and mBJ, and the total magnetic moment per formula unit follows a Slater-Pauling-like "rule of 8". The key half-metallic gaps by using mBJ are enhanced with respect to GGA results, which is because mBJ makes the occupied minority-spin p-bands move toward lower energy, but toward higher energy for empty minority-spin Cr-d bands. When the spin-orbit coupling (SOC) is included, the spin polarization deviates from 100%, and a most reduced polarization of 98.3% for (CrSb)2 /(GaSb)2, which indicates that SOC has small effects, of the order of 1%, in the considered four kinds of superlattice.

  19. Strain modulating half-metallicity of semifluorinated GaN nanosheets

    NASA Astrophysics Data System (ADS)

    Xiao, Meixia; Ao, Zhimin; Xu, Tianhan; He, Cheng; Song, Haiyang; Wang, Lei

    2016-06-01

    Strain-dependent half-metallicity of two-bilayer GaN nanosheets (NSs) with fluorinated Ga atoms is studied using density-functional theory. Our results demonstrate that the band gaps in spin-up states and half-metallic gaps vary with biaxial strain and uniaxial compressive strain along the zigzag direction, while the metallic behaviors in spin-down states remain regardless of strain. However, biaxial strain has a better effect on the half-metallicity. Semifluorinated GaN NSs may undergo a structural phase transition from wurtzite to graphite-like phase at high biaxial tension. Therefore, biaxial strain tuning half-metallicity efficiently could provide a viable route to GaN-based spintronic nanodevices.

  20. Conditions for spin-gapless semiconducting behavior in Mn{sub 2}CoAl inverse Heusler compound

    SciTech Connect

    Galanakis, I.; Özdoğan, K.; Şaşıoğlu, E.; Blügel, S.

    2014-03-07

    Employing ab initio electronic structure calculations, we investigate the conditions for spin-gapless semiconducting (SGS) behavior in the inverse Mn{sub 2}CoAl Heusler compound. We show that tetragonalization of the lattice, which can occur during films growth, keeps the SGS character of the perfect cubic compound. On the contrary, atomic swaps even between sites with different local symmetry destroy the SGS character giving rise to a half-metallic state. Furthermore, the occurrence of Co-surplus leads also to half-metallicity. Thus, we propose that in order to achieve SGS behavior during the growth of Mn{sub 2}CoAl (and similar SGS Heusler compounds) thin films, one should minimize the occurrence of defects, while small deformations of the lattice, due to the lattice mismatch with the substrate, do not play a crucial role.

  1. Neutron diffraction study of the martensitic transformation and chemical order in Heusler alloy Ni1.91Mn1.29Ga0.8

    SciTech Connect

    Ari-Gur, Pnina; Garlea, Vasile O.; Cao, Huibo; Ge, Y.; Aaltio, I.; Hannula, S. P.; Koledov, V.

    2015-11-05

    In this study, Heusler alloys of Ni-Mn-Ga compositions demonstrate ferromagnetic shape memory effect in the martensitic state. The transformation temperature and the chemical order depend strongly on the composition. In the current work, the structure and chemical order of the martensitic phase of Ni1.91Mn1.29Ga0.8 were studied using neutron diffraction; the diffraction pattern was refined using the FullProf software. It was determined that the structural transition occurs around 330 K. At room temperature, 300 K, which is below the martensite transformation temperature, all the Bragg reflections can be described by a monoclinic lattice with a symmetry of space group P 1 2/m 1 and lattice constants of a = 4.23047(7) [Å], b = 5.58333(6) [Å], c = 21.0179(2) [Å], beta = 90.328(1). The chemical order is of critical importance in these alloys, and it was previously studied at 363 K. Analysis of the neutron diffraction in the monoclinic phase shows that the chemical order is maintained during the martensitic transformation.

  2. Direct band-gap measurement on epitaxial Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} Heusler-alloy films

    SciTech Connect

    Alhuwaymel, Tariq F.; Carpenter, Robert; Yu, Chris Nga Tung; Kuerbanjiang, Balati; Lazarov, Vlado K.; Abdullah, Ranjdar M.; El-Gomati, Mohamed; Hirohata, Atsufumi

    2015-05-07

    In this study, a newly developed band-gap measurement technique has been used to characterise epitaxial Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} (CFAS) films. The CFAS films were deposited on MgO(001) substrate by ultra high vacuum molecular beam epitaxy. The band-gap for the as deposited films was found to be ∼110 meV when measured at room temperature. This simple technique provides a macroscopic analysis of the half-metallic properties of a thin film. This allows for simple optimisation of growth and annealing conditions.

  3. Thin film Heusler compounds manganese nickel gallium

    NASA Astrophysics Data System (ADS)

    Jenkins, Catherine Ann

    Multiferroic Heusler compounds Mn3--xNi xGa (x=0,1,2) have a tetragonal unit cell that can variously be used for magneto-mechanically coupled shape memory ( x=1,2) and spin-mechanical applications (x=0). The first fabrication of fully epitaxial thin films of these and electronically related compounds by sputtering is discussed. Traditional and custom lab characterization of the magnetic and temperature driven multiferroic behavior is augmented by more detailed synchrotron-based high energy photoemission spectroscopic techniques to describe the atomic and electronic structure. Integration of the MnNi2Ga magnetic shape memory compound in microwave patch antennas and active free-standing structures represents a fraction of the available and promising applications for these compounds. Prototype magnetic tunnel junctions are demonstrated by Mn3Ga electrodes with perpendicular anisotropy for spin torque transfer memory structures. The main body of the work concentrates on the definition and exploration of the material series Mn3--xNi xGa (x=0,1,2) and the relevant multiferroic phenomena exhibited as a function of preparation and external stimuli. Engineering results on each x=0,1,2 are presented with device prototypes where relevant. In the appendices the process of the materials design undertaken with the goal of developing new ternary intermetallics with enhanced properties is presented with a full exploration of the road from band structure calculations to device implementation. Cobalt based compounds in single crystal and nanoparticle form are fabricated with an eye to developing the production methods for new cobalt- and iron-based magnetic shape memory compounds for device applications in different forms. Mn2CoSn, a compound isolectronic and with similar atomic ordering to Mn2NiGa is experimentally determined to be a nearly half-metallic ferromagnet in contrast to the metallic ferrimagnetism in the parent compound. High energy photoemission spectroscopy is shown to

  4. Exchange interactions, spin waves, and Curie temperature in zincblende half-metallic sp-electron ferromagnets: the case of CaZ (Z = N, P, As, Sb).

    PubMed

    Laref, A; Saşioglu, E; Galanakis, I

    2011-07-27

    Using first-principle calculations in conjunction with the frozen-magnon technique we have calculated the exchange interactions and spin-wave dispersions in the series of the zincblende half-metallic II-V (CaZ, Z = N, P, As, Sb) ferromagnets. The calculated exchange constants are used to estimate the Curie temperature within the random phase approximation. The large Stoner gap in these alloys gives rise to well-defined undamped spin waves throughout the Brillouin zone. Moreover we show that the spin-wave stiffness constants for the considered systems are among the largest available for local moment ferromagnets. The predicted Curie temperature of half-metallic CaN is noticeably higher than the room temperature with respect to the other compounds, and thus we propose CaN as a promising candidate for future applications in spintronic devices.

  5. FCC Fe2NiSi prepared by mechanical alloying and stabilization effect of L21B disorder on BCC Heusler structure

    NASA Astrophysics Data System (ADS)

    Luo, Hongzhi; Xin, Yuepeng; Ma, Yuexing; Liu, Bohua; Meng, Fanbin; Liu, Heyan; Liu, Enke; Wu, Guangheng

    2016-12-01

    Fe2NiSi FCC phase has been prepared by ball-milling successfully, which is different from the BCC Heusler phase prepared by arc-melting in previous literatures. The FCC Fe2NiSi is a ferromagnet with a lattice constant of 3.58 Å. The phase stability of the FCC and BCC Fe2NiSi has been compared by first-principles calculations. It has been found that the FCC structure has a lower total energy compared with the highly-ordered Heusler structures XA and L21, that is the reason why the FCC phase can be prepared by ball-milling. However, the Fe (A)-Ni (C) disorder in the BCC XA structure can lower its total energy further and make it smaller than the FCC phase. So the most stable structure in Fe2NiSi is L21B, as has been observed in the arc-melting sample. This can be explained from their DOS structures. The calculated total moments for the FCC and BCC phases agree with their Ms at 5 K quite well.

  6. Computational Discovery of a Novel Semiconductor: A Vacancy-Ordered Fe1.5TiSb Heusler Phase

    NASA Astrophysics Data System (ADS)

    Ishwar Hegde, Vinay; Naghibolashrafi, Nariman; Keshavarz, Sahar; Munira, Kamaram; Butler, William; Leclair, Patrick; Wolverton, Chris

    Many full- and half-Heusler phase compounds are half-metallic ferromagnets, and are attractive for spintronic applications due to their relatively high Curie temperatures. However, while it is known that defects such as vacancies (on the X site of an X2YZ Heusler phase) can lead to a loss of half-metallic character, their effect on the stability and order of these compounds has not been adequately explored. To address this shortcoming, we perform a binary cluster expansion (CE) of Fe and vacancies on the Fe sublattice of the FexVac2-xTiSb Heusler compound. From our CE, we computationally predict the stability of a novel semiconductor phase with an interesting new structure type: R 3 m spacegroup with composition Fe1.5TiSb, i.e., between the full- and half-Heusler compositions. By comparing the electronic structure of all the competing structures at x = 1 . 5 , we find that the gap opened in the minority-spin channel due to vacancies strongly correlates with the stability of the structure. We study the effect of vacancies on the structural order in Fe1.5TiSb by generating special quasi-random structures (SQSs) as approximations to the true disordered state, and find that the material undergoes an order-disorder transition at elevated temperatures of ~1450 K.

  7. Half metallicity and magnetic properties of CrO2 doped with Ti, Sn or Ru

    NASA Astrophysics Data System (ADS)

    Yuan, C.; Lu, Z.; Liu, S.; Gan, Z.; Guo, F.; Xiong, R.; Mei, X.; Liu, H.; Shi, J.

    2016-11-01

    It is possible to stabilize CrO2 internally by doping with element such as Ti, Sn or Ru which has stable rutile structured oxide. However, the half metallicity and magnetic properties of CrO2 may also change when doped with different elements. In this study, by using first principle method, the electronic structure and magnetic properties of CrO2 doped with different amounts and different types (Ti, Sn or Ru) of dopants were studied. It was found that when doped with Ti or Sn, the half metallicity of CrO2 will keep intact even at very high dopant concentration, while for Ru-doped CrO2, the half metallicity will only be maintained at low Ru concentration. Besides, the half metallicity of Ru-doped CrO2 also depends on the relative positions of Ru atoms - the half metallicity may be destroyed even at low Ru concentration if two Ru ions are very close to each other. The magnetic properties of doped CrO2 also show dependence on dopant concentration and dopant type. The magnetocrystalline anisotropy (MAC) of Ru-doped is found to be very sensitive to both Ru concentration and relative positions of Ru atoms. Large MAC may be induced by Ru doping.

  8. Observation of strong ferromagnetism in the half-Heusler compound CoTiSb system

    NASA Astrophysics Data System (ADS)

    Sedeek, K.; Hantour, H.; Makram, N.; Said, Sh. A.

    2016-06-01

    Strong ferromagnetism has been detected in the semiconducting half-Heusler CoTiSb compound. The synthesis process was carried out by direct fusion of highly pure Co, Ti, and Sb in an evacuated quartz tube. The structural, micro structural and magnetic properties were investigated. The crystal structure was refined from X-ray powder diffraction data by the Rietveld method. Applying the search match program, three nano-crystalline phases of CoTiSb, Ti3Sb and CoTi2 (50%, 33.3% and 16.7% respectively) were identified for the prepared system. The term "phase" is used to address the co-existence of different stable chemical composition for the same half-Heusler alloy. The scanning electron microscope SEM and the high resolution transmission electron microscope HR-TEM were applied to characterize the morphology, size, shape, crystallinity and lattice spacing. A mixture of ordered and disordered arrangement was detected. Well defined nano-crystalline structure with an average interatomic distance equals 0.333 nm and sharp diffraction spots were measured. Contrary to this, the HR-TEM and electron diffraction image shows distorted structured planes and smeared halo surrounded by weak rings. Thermo-magnetic measurements (M-T) have been measured between 640 °K and 920 °K. Clear magnetic phase transition is detected above 900 °K (Tc), in addition to a second possible phase transition (TFF) around 740 °K. The latter is clarified by plotting ΔM/ΔT vs. T. To determine the type of the detected phase transitions, the field dependence of magnetization was measured at 300 °K and 740 °K. Arrot plots (M2-H/M) confirm the ferromagnetic character at both temperatures. It may be reasonable to assume the TFF transition as an additional ferromagnetic contribution stemming from some sort of exchange interactions. A tentative magnetic phase diagram is given. Overall, the present results suggest that the prepared multiphases CoTiSb system does not obey the 18 valence electron/unit cell

  9. Lattice thermal conductivity of TixZryHf1 -x -yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes

    NASA Astrophysics Data System (ADS)

    Eliassen, Simen N. H.; Katre, Ankita; Madsen, Georg K. H.; Persson, Clas; Løvvik, Ole Martin; Berland, Kristian

    2017-01-01

    In spite of their relatively high lattice thermal conductivity κℓ, the X NiSn (X =Ti , Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that κℓ can be reduced by sublattice alloying on the X site. To cast light on how the alloy composition affects κℓ, we study this system using the phonon Boltzmann-transport equation within the relaxation time approximation in conjunction with density functional theory. The effect of alloying through mass-disorder scattering is explored using the virtual crystal approximation to screen the entire ternary TixZryHf1 -x -yNiSn phase diagram. The lowest lattice thermal conductivity is found for the TixHf1 -xNiSn compositions; in particular, there is a shallow minimum centered at Ti0.5Hf0.5NiSn with κℓ taking values between 3.2 and 4.1 W/mK when the Ti content varies between 20% and 80%. Interestingly, the overall behavior of mass-disorder scattering in this system can only be understood from a combination of the nature of the phonon modes and the magnitude of the mass variance. Mass-disorder scattering is not effective at scattering acoustic phonons of low energy. By using a simple model of grain boundary scattering, we find that nanostructuring these compounds can scatter such phonons effectively and thus further reduce the lattice thermal conductivity; for instance, Ti0.5Hf0.5NiSn with a grain size of L =100 nm experiences a 42% reduction of κℓ compared to that of the single crystal.

  10. Enhanced half-metallicity in orientationally misaligned graphene/hexagonal boron nitride lateral heterojunctions

    NASA Astrophysics Data System (ADS)

    Zeng, Jiang; Chen, Wei; Cui, Ping; Zhang, Dong-Bo; Zhang, Zhenyu

    2016-12-01

    The ever increasing level of control in the fabrication of graphene/hexagonal boron nitride (h -BN) lateral heterostructures makes it promising for material realization of exotic electronic and spintronic properties of graphene. Yet recent first-principles studies have revealed that the pronounced half-metallicity expected for electrically biased freestanding graphene nanoribbons is severely suppressed when the lateral heterostructures are orientationally aligned. By properly tailoring the orientational misalignment between zigzag graphene and chiral h -BN nanoribbons, here we show that the half-metallicity can be substantially enhanced from the aligned case, back to be comparable in magnitude with the freestanding case. In addition, the strain energy accumulation in such misaligned heterojunctions is significantly diminished, favoring physical realization of such structures. The restored half-metallicity is largely attributed to the recovered superexchange interaction between the electrons at the opposite heterojunction interfaces. The present findings may have important implications in the development of graphene-based spintronics.

  11. Calculated electronic structures and Néel temperatures of half-metallic diluted antiferromagnetic semiconductors.

    PubMed

    Ogura, M; Takahashi, C; Akai, H

    2007-09-12

    The possibility of half-metallic diluted antiferromagnetic semiconductors of II-VI compounds is investigated on the basis of first-principles electronic structure calculation. The electronic structures of ZnS, ZnSe, ZnO, CdS and CdSe doped with two kinds of 3d transition metal ions are calculated using the Korringa-Kohn-Rostoker (KKR) method and their magnetic transition temperatures are determined using a cluster-type approximation. It is predicted that II-VI compound semiconductors doped with two kinds of magnetic ions might be good candidates for half-metallic antiferromagnets.

  12. Half-metallic properties in rocksalt and zinc-blende M N ( M=Na, K): A first-principles study

    NASA Astrophysics Data System (ADS)

    Yan, E.

    2012-03-01

    Pseudopotentials and plane-wave basis set method is used to investigate the electronic structure and magnetic properties for state-of-the-art zinc-blende and rocksalt M N ( M=K, Na) alloys. We find that these compounds exhibit half-metallic characters with an integer magnetic moment of 2.00μB. The half-metallic properties result from a fully spin-polarization of s and p states. The origin of energy gap mainly comes from the hybridization both s and p states. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The difference of total energy are about 0.035 Ry per formula unit for KN and NaN, respectively. For these compounds, Slater-Pauling curve Mt=(Zt-4) (in μB unit) is obeyed between valence electrons and total magnetic moment. Meanwhile, we also find the preservation of half metallic characters when the lattice parameter is moderate compressed.

  13. Crystal orientation dependence of current-perpendicular-to-plane giant magnetoresistance of pseudo spin-valves with epitaxial Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) Heusler alloy layers

    SciTech Connect

    Chen, Jiamin; Hono, K.; Li, Songtian; Furubayashi, T. Takahashi, Y. K.

    2014-06-21

    The magnetoresistive (MR) properties of Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) (CFGG) Heusler alloy-based current-perpendicular-to-plane giant magnetoresistance pseudo-spin-valves (PSVs) are investigated. The PSV films are epitaxially grown on a sapphire (112{sup ¯}0) substrate with an Ag or Cu spacer layer, and their magnetoresistive properties are compared with those of PSV grown on MgO(001) substrates. For substrates with an Ag spacer, the PSV with the (001)[110]{sub CFGG}//(001)[010]{sub Ag} interface grown on MgO(001) exhibits a higher MR output compared with the (110)[001]{sub CFGG}//(111)[11{sup ¯}0]{sub Ag} interface grown on sapphire (112{sup ¯}0). In contrast, a higher MR output is obtained using a Cu spacer with the (110)[001]{sub CFGG}//(111)[11{sup ¯}0]{sub Cu} interface. These results demonstrate that the MR outputs depend upon the crystal orientation at the interface, and that interfaces with a small misfit tend to exhibit a larger MR output. This indicates the influence of crystal orientation as well as lattice mismatch upon the interfacial spin scattering asymmetry.

  14. Influence of disorder on anomalous Hall effect for Heusler compounds

    NASA Astrophysics Data System (ADS)

    Vilanova Vidal, E.; Schneider, H.; Jakob, G.

    2011-05-01

    The anomalous Hall effect (AHE) is a long known but still not fully understood transport effect. Most theory papers focus on the influence of one particular contribution to the AHE. Actual measured experimental data, however, often are not in accord with idealized assumptions. In this work we discuss the data analysis for materials with low residual resistivity ratios. As prototypical materials we study half metallic Heusler compounds. Here the influence of defects and disorder is apparent in a material with a complex topology of the Fermi surface. Using films of different degree of disorder, we show how different scattering mechanisms can be separated. For Co2FeSi0.6Al0.4 and Co2FeGa0.5Ge0.5 the AHE induced by B2-type disorder and temperature-dependent scattering is positive, while DO3-type disorder and possible intrinsic contributions possess a negative sign.

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

    NASA Astrophysics Data System (ADS)

    Jaiswal, Neeraj K.; Tyagi, Neha; Kumar, Amit; Srivastava, Pankaj

    2017-02-01

    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.

  16. Effects of strong interactions in a half-metallic magnet: A determinant quantum Monte Carlo study

    SciTech Connect

    Jiang, M.; Pickett, W. E.; Scalettar, R. T.

    2013-04-03

    Understanding the effects of electron-electron interactions in half-metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of U on the degree of thermal depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap → metallic ferromagnet → saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to U.

  17. Effects of strong interactions in a half-metallic magnet: A determinant quantum Monte Carlo study

    DOE PAGES

    Jiang, M.; Pickett, W. E.; Scalettar, R. T.

    2013-04-03

    Understanding the effects of electron-electron interactions in half-metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance for their potential applications. Here we use determinant quantum Monte Carlo to study the impacts of an on-site Hubbard interaction U, finite temperature, and an external (Zeeman) magnetic field on a bilayer tight-binding model which is a half-metal in the absence of interactions, by calculating the spectral density, conductivity, spin polarization of carriers, and local magnetic properties. We quantify the effect of U on the degree of thermalmore » depolarization, and follow relative band shifts and monitor when significant gap states appear, each of which can degrade the HM character. For this model, Zeeman coupling induces, at fixed particle number, two successive transitions: compensated half-metal with spin-down band gap → metallic ferromagnet → saturated ferromagnetic insulator. However, over much of the more relevant parameter regime, the half-metallic properties are rather robust to U.« less

  18. Electric field modulated half-metallicity of semichlorinated GaN nanosheets

    NASA Astrophysics Data System (ADS)

    Xiao, M. X.; Song, H. Y.; Ao, Z. M.; Xu, T. H.; Wang, L. L.

    2016-11-01

    Through density-functional theory calculations, we investigated the half-metallic properties of semichlorinated gallium nitride (Cl-GaN) nanosheets (NSs) under an electric field F. The results show that the electric field can modulate Cl-GaN NSs efficiently from ferromagnetic metals to half-metals. More interestingly, under a broad range of electric field intensity (-0.10~-1.30 V/Å), Cl-GaN NSs have the excellently half-metallic properties with the band gaps (3.71-0.96 eV) and maximal half-metallic gaps with 0.30 eV in spin-up states and metallic behaviors in spin-down states. Moreover, the total magnetic moment decreases (increases) depending on the negative (positive) F, mainly induced by the unpaired N atoms. Our studies demonstrate that the electronic and magnetic properties of GaN NSs can be delicately tuned by the combined surface modification and electric field, indicating the potential of GaN NSs for developing high-performance spintronic nanodevices.

  19. Multilayer heterostructures of magnetic Heusler and binary compounds from first principles

    NASA Astrophysics Data System (ADS)

    Garoufalis, Christos; Galanakis, Iosif

    2016-03-01

    Employing first-principles state-of-the-art electronic structure calculations, we study a series of multilayer heterostructures composed of ferro/ferrimagnetic half-metallic Heusler compounds and binary compounds presenting perpendicular magnetic anisotropy. We relax these heterostructures and study both their electronic and magnetic properties. In most studied cases the Heusler spacer keeps a large value of spin-polarization at the Fermi level even for ultrathin films which attends the maximum value of 100% in the case of the Mn2VSi/MnSi multilayer. Our results pave the way both experimentally and theoretically towards the growth of such multilayer heterostructures and their incorporation in spintronic/magnetoelectronic devices.

  20. Robust half-metallicity of hexagonal SrNiO{sub 3}

    SciTech Connect

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

    2016-01-15

    In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO{sub 3} (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO{sub 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{sub 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{sub 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{sub 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{sub 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

  1. Design of half-metallic properties induced by 2p impurities in ZnO nanosheet

    SciTech Connect

    Zheng, Fu-bao; Zhang, Chang-wen; Luan, Hang-xing; Li, Sheng-shi; Wang, Pei-ji

    2013-04-15

    We perform first-principles study on the electronic and magnetic properties of X-doped (X=Be, B, C, N) graphene-like ZnO nanosheet (NS). When one oxygen is substituted by X atom in ZnONS, X-induced spin polarizations led to transition from the semiconducting to half-metallic properties, with magnetic moments of 2.0, 1.0, 2.0, and 1.0 μ{sub B} per Be, B, C, and N dopant, respectively. The local magnetic moments are found to equal to unpaired electrons in the 2p spin states of the doping X atoms. While two oxygen atoms are substituted by X in ZnONS, the formation energy analysis indicates that X ions have a clear clustering tendency. Depending on distance between two X dopants, the ferromagnetic, antiferromagnetic or nonmagnetic states are all found in X-doped ZnONSs. More interestingly, for C and N doped cases, the half-metallic properties are robust independent on the doping concentrations, while Be or B doped systems would result in half-metallic to magnetic state transition as the doping concentrations increase. - Graphical abstract: Structure of ZnO NS employed to define various configurations of X-doped, as well as spin-density distribution of one Be-doped system. Highlights: ► X-induced spin polarizations result in half-metallicity. ► The local moments equal to unpaired electrons in 2p spin states of X atom. ► The FM, AFM, and NM states are all found in X-doped ZnONSs. ► The half-metallicity in C and N doped cases are robust.

  2. Robust half-metallicity and topological aspects in two-dimensional Cu-TPyB

    PubMed Central

    Zhang, Xiaoming; Zhao, Mingwen

    2015-01-01

    Half-metallicity due to the coexistence of metallic nature for one spin component and insulating nature for the other is a base of spintronics devices, but was only achieved in few materials. From first-principles calculations, we demonstrate that a recently-synthesized two-dimensional organometallic framework of 1,3,5-tris(pyridyl)benzene and Cu atoms (Cu-TPyB) has robust half-metallicity. High electron velocity in one spin channel at Dirac point and a relatively large band gap in the other make the material meeting the demand of filtering the current into a single spin component. Moreover, spin-orbit coupling induces topologically nontrivial band gaps in the vicinity of the Fermi level, which are implementable for achieving quantum anomalous Hall effect in a low temperature range (<8 K). PMID:26365292

  3. The realization of half-metal and spin-semiconductor for metal adatoms on arsenene

    NASA Astrophysics Data System (ADS)

    Li, Geng; Zhao, Yinchang; Zeng, Shuming; Ni, Jun

    2016-12-01

    First-principles calculations have been performed to study the adsorption of 15 different metal adatoms on silicenelike arsenene. The adsorption energies, geometries, density of states, dipole moments, work functions, net magnetic moments and Bader charges transferred from adatoms to arsenene sheet are calculated. All of the 15 metal adatoms on arsenene have binding energies larger than cohesive energies of the bulk metal, implying that stable adsorbates can be formed. As a result of the localized states originating from adatoms, the adsorption systems show a rich variety of electronic properties, such as metal, half-metal, semiconducting, and spin-semiconducting behaviors. The Co doped arsenene displays a half-metal property. The adsorption of Cu, Ag, and Au turns semiconducting arsenene into a narrow gap spin-semiconductor. These results indicate potential applications of functionalizations of silicenelike arsenene with metal adatoms, in particular for spintronics and dilute magnetic semiconductor materials.

  4. Prediction of a stable half-metal ferromagnetic BaCl solid

    NASA Astrophysics Data System (ADS)

    Greschner, Michael J.; Klug, Dennis D.; Yao, Yansun

    2016-03-01

    The modification of Ba in BaCl compounds from alkaline-metal to transition- and half-metal behavior is explored. High-pressure structural changes in BaCl are predicted using an ab initio structure search method. Dynamically stable bcc and R -3 m forms of BaCl are predicted at 15 and 10 GPa, respectively. The BaCl forms are more stable than elemental Ba plus BaC l2 above ˜10 GPa. Ba in stable BaCl adopts transition-metal properties via an s -d transition. At ambient pressure the fcc structure is ferromagnetic, and the bcc structure is half metallic and ferromagnetic. The transition-metal electronic structure found is sufficient to support superconductivity, with Tc as high as 3.4 K near ambient pressure.

  5. Evidence for Half-Metallicity in n -type HgCr2 Se4

    NASA Astrophysics Data System (ADS)

    Guan, Tong; Lin, Chaojing; Yang, Chongli; Shi, Youguo; Ren, Cong; Li, Yongqing; Weng, Hongming; Dai, Xi; Fang, Zhong; Yan, Shishen; Xiong, Peng

    2015-08-01

    High quality HgCr2 Se4 single crystals have been investigated by magnetization, electron transport, and Andreev reflection spectroscopy. In the ferromagnetic ground state, the saturation magnetic moment of each unit cell corresponds to an integer number of electron spins (3 μB/Cr3 + ), and the Hall effect measurements suggest n -type charge carriers. Spin polarizations as high as 97% were obtained from fits of the differential conductance spectra of HgCr2 Se4 /Pb junctions with the modified Blonder-Tinkham-Klapwijk theory. The temperature and bias-voltage dependencies of the subgap conductance are consistent with recent theoretical calculations based on spin active scatterings at a superconductor-half-metal interface. Our results suggest that n -HgCr2Se4 is a half-metal, in agreement with theoretical calculations that also predict undoped HgCr2 Se4 is a magnetic Weyl semimetal.

  6. First-principles prediction of half-metallic ferromagnetism in Cu-doped ZnS

    NASA Astrophysics Data System (ADS)

    Zhang, Chang-wen; Yan, Shi-shen

    2010-02-01

    The spin-polarized full potential linearized augmented plane wave method in the generalized gradient approximation is carried out for investigation on the magnetism and electronic structures of Cu-doped ZnS. We find that the Cu-doped ZnS supercell shows half-metallic ferromagnetic character with a total magnetic moment of 1.0μB per Cu. The long-range ferromagnetism in Cu-doped ZnS can be explained in terms of p-d like hybridization chain, and the Curie temperature higher than around 350 K is predicted. These results suggest that Cu-doped ZnS may be a promising half-metallic ferromagnetic material for applications in spintronics.

  7. Tunnel magnetoresistance effect in magnetic tunnel junctions using Fermi-level-tuned epitaxial Fe{sub 2}Cr{sub 1−x}Co{sub x}Si Heusler alloy

    SciTech Connect

    Wang, Yu-Pu; Han, Gu-Chang; Qiu, Jinjun; Yap, Qi-Jia; Lu, Hui; Teo, Kie-Leong

    2014-05-07

    This paper reports a systematic investigation on the structural and magnetic properties of Fe{sub 2}Cr{sub 1−x}Co{sub x}Si Heusler alloys with various compositions of x by co-sputtering Fe{sub 2}CrSi and Fe{sub 2}CoSi targets and their applications in magnetic tunnel junctions (MTJs). Fe{sub 2}Cr{sub 1−x}Co{sub x}Si films of high crystalline quality have been epitaxially grown on MgO substrate using Cr as a buffer layer. The L2{sub 1} phase can be obtained at x = 0.3 and 0.5, while B2 phase for the rest compositions. A tunnel magnetoresistance (TMR) ratio of 19.3% at room temperature is achieved for MTJs using Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si as the bottom electrode with 350 °C post-annealing. This suggests that the Fermi level in Fe{sub 2}Cr{sub 1−x}Co{sub x}Si has been successfully tuned close to the center of band gap of minority spin with x = 0.7 and therefore better thermal stability and higher spin polarization are achieved in Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si. The post-annealing effect for MTJs is also studied in details. The removal of the oxidized Fe{sub 2}Cr{sub 0.3}Co{sub 0.7}Si at the interface with MgO barrier is found to be the key to improve the TMR ratio. When the thickness of the inserted Mg layer increases from 0.3 to 0.4 nm, the TMR ratio is greatly enhanced from 19.3% to 28%.

  8. Anti-ferromagnetic/ferromagnetic transition in half-metallic Co9Se8 nanoparticles

    NASA Astrophysics Data System (ADS)

    Singh, Jai; Kumar, Pushpendra

    2015-09-01

    The size, shape and defects of the half-metallic Co9Se8 nanoparticles (NPs) play a crucial role in the magnetic transition at the local magnetic regime at low temperatures. A general, non-injection, one-pot reaction route without toxic reagents, such as TOPO/TOPSe, surfactant and/or chelating agent, were used to synthesize gram scale of well-dispersed, high-quality Co9Se8 NPs. The calculated mean crystallite size of the NPs was ∼10 nm, which is consistent with the transmission electron microscope data. This study reveals an unusual anti-ferromagnetic/ferromagnetic transition with some super-paramagnetic character in the low temperature region of Co9Se8 NPs. These investigations are expected not only to help the observed phenomenon, but also help in identifying new half-metallic magnetic NPs for spintronics devices. The outcome provides better understanding of the occurrence of superparamagnetism at low temperatures in the nano-regime, for half-metallic systems.

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    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.

  10. Triplet proximity effect in superconducting heterostructures with a half-metallic layer

    NASA Astrophysics Data System (ADS)

    Mironov, S.; Buzdin, A.

    2015-11-01

    We present the Usadel theory describing the superconducting proximity effect in heterostructures with a half-metallic layer. It is shown that the full spin polarization inside the half-metals gives rise to an additional component of the Green's function which results in the giant triplet spin-valve effect in superconductor (S)-ferromagnet (F)-half-metal (HM) trilayers and provides a natural explanation for the φ0-junction formation in the S/F/HM/F/S systems. In addition, we consider the exactly solvable model of the S/F/HM trilayers of atomic thickness and demonstrate that it reproduces the main features of the spin-valve effect found within the Usadel approach. Our results are shown to be in qualitative agreement with the recent experimental data on the spin-valve effect in MoGe /Ni /Cu /CrO2 hybrids [Singh et al., Phys. Rev. X 5, 021019 (2015), 10.1103/PhysRevX.5.021019].

  11. Half-metallicity in hole-doped nitrogenated honey graphene: A first-principles study

    NASA Astrophysics Data System (ADS)

    Zhu, Jingzhong; Zhao, Yinchang; Zeng, Shuming; Ni, Jun

    2017-03-01

    We have investigated the structural, electronic and magnetic properties of hole-doped nitrogenated honey graphene by first-principles calculations. Remarkably, there exists a stable half-metallic ferromagnetism phase with the average spin magnetic moment per carrier of near 1.0 μB in this monolayer system as the carrier density increases from 0 to 1.5 ×1014 cm-2. With further increase of carrier density, the half-metal state vanishes, while the magnetic state remains until the carrier density reaches 4.5 ×1014 cm-2. Our analysis reveals that the predicted itinerant magnetism arises from an exchange splitting of the electronic states at the top of the valence band, where the density of states shows a van Hove singularity. In addition, we have also studied the electron-doped nitrogenated honey graphene, and find the magnetic features are similar to those of the hole-doped system. As synthesis of monolayer nitrogenated honey graphene was reported, half-metallicity of nitrogenated honey graphene are feasible.

  12. Martensitic transition, inverse magnetocaloric effect and shape memory characteristics in Mn48-xCuxNi42Sn10 Heusler alloys

    NASA Astrophysics Data System (ADS)

    Liu, Changqin; Li, Zhe; Zhang, Yuanlei; Liu, Yang; Sun, Junkun; Huang, Yinsheng; Kang, Baojuan; Xu, Kun; Deng, Dongmei; Jing, Chao

    2017-03-01

    In this paper, we have systematically prepared a serials of polycrystalline Mn48-xCuxNi42Sn10 alloys (x=0, 1, 3, 5, 6, 8, 10 and 12) and investigated the influence of the Cu doping on martensitic transition (MT) as well as magnetic properties. Experimental results indicate that the MT temperature and the martensite Curie temperature (TcM) shift to high temperature with increasing the substitution of Cu (from Mn rich alloy to Ni rich alloy), while the austenite Curie temperature (TcA) is almost unchanged. It was found that the structures undergo L21 and 4O with the increasing of Cu concentration near room temperature. Therefore, the magnetostructural transition can be tuned by appropriate Cu doping in these alloys. Moreover, we mainly studied the multiple functional properties for inverse magnetocaloric effect and shape memory characteristics associated with the martensitic transition. A large positive isothermal entropy change of Mn48Ni42Sn10 was obtained, and the maximum transition entropy change achieves about 48 J/kg K as x=8. In addition, a considerable temperature-induced spontaneous strain with the value of 0.16% was obtained for Mn48Ni42Sn10 alloys.

  13. Theoretical realization of half-metallicity in two-dimensional monolayered molybdenum dinitride by Mo vacancy tuning

    NASA Astrophysics Data System (ADS)

    Qian, Yan; Wu, Haiping; Kan, Erjun; Ma, Yanming; Lu, Ruifeng; Deng, Kaiming

    2016-08-01

    In experiment, defect-doping has been an efficient method to engineer the properties of materials. Motivated by the experimental synthesis of bulk MoN2 and theoretical exfoliation of two-dimensional monolayered counterpart, here we explore the possibility of realization of half-metallicity in T-type monolayered MoN2 by introducing vacancies on Mo sites via density-functional calculations. The results show that, once vacancies is introduced on Mo sites, T-type monolayered MoN2 would transfer from semiconductor to half-metal, and the half-metallicity is robust in the whole vacancy content range employed in this work. Besides, the half-metallicity is insensitive to N vacancies. Further study reveals that the half-metallicity is originated from the magnetic state on N sites. For the metastable H-type monolayered MoN2, it would also turn into half-metal, however, the vacancy rate should be beyond 25%. Such a relative large rate is due to the metallic property in vacancy-free H-type MoN2. Based on this work, we think that introducing vacancies on metal sites in nitrogen rich metal nitrides perhaps is a practicable way to search for half-metals.

  14. Low-temperature heat capacity upon the transition from paramagnetic to ferromagnetic Heusler alloys Fe2 MeAl ( Me = Ti, V, Cr, Mn, Fe, Co, Ni)

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Marchenkov, V. V.; Korolev, A. V.; Lukoyanov, A. V.

    2016-07-01

    The heat capacity of band magnets Fe2 MeAl ( Me = Ti, V, Cr, Mn, Fe, Co, Ni) ordered in crystal structure L21 has been measured in the range 2 K ≤ T ≤ 50 K. The dependences of the Debye temperature ΘD, the Sommerfeld coefficient γ, and the temperature-independent contribution to heat capacity C 0 on the number of valence electrons z in the alloys have been determined.

  15. Identification of Optimum Magnetic Behavior of NanoCrystalline CmFeAl Type Heusler Alloy Powders Using Response Surface Methodology

    NASA Astrophysics Data System (ADS)

    Srivastava, Y.; Srivastava, S.; Boriwal, L.

    2016-09-01

    Mechanical alloying is a novelistic solid state process that has received considerable attention due to many advantages over other conventional processes. In the present work, Co2FeAl healer alloy powder, prepared successfully from premix basic powders of Cobalt (Co), Iron (Fe) and Aluminum (Al) in stoichiometric of 60Co-26Fe-14Al (weight %) by novelistic mechano-chemical route. Magnetic properties of mechanically alloyed powders were characterized by vibrating sample magnetometer (VSM). 2 factor 5 level design matrix was applied to experiment process. Experimental results were used for response surface methodology. Interaction between the input process parameters and the response has been established with the help of regression analysis. Further analysis of variance technique was applied to check the adequacy of developed model and significance of process parameters. Test case study was performed with those parameters, which was not selected for main experimentation but range was same. Response surface methodology, the process parameters must be optimized to obtain improved magnetic properties. Further optimum process parameters were identified using numerical and graphical optimization techniques.

  16. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

    SciTech Connect

    Murugan, A. Rajeswarapalanichamy, R. Santhosh, M. Sudhapriyanga, G.; Kanagaprabha, S.

    2014-04-24

    The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.

  17. Robust half-metallic ferromagnetism and curvature dependent magnetic coupling in fluorinated boron nitride nanotubes.

    PubMed

    Guo, Chunsheng; Zhou, Yu; Shi, Xin-Qiang; Gan, Li-Yong; Jiang, Hong; Zhao, Yong

    2016-04-28

    The fluorinated boron nitride (F-BN) nanostructures are found to be fully spin polarized and half-metallic by means of first-principles calculations based on the Heyd-Scuseria-Ernzerhof hybrid functional. It is found that the full spin polarization and 1 μB local moment in F-BN nanotubes are independent of tube radius and it is also robust in planar ribbons and sheets. The long-ranged ferromagnetic coupling between local moments decreases with decreasing tube radius. This suggests that F-BN systems with small local curvatures could be more easily experimentally observed and have greater potential applications in spin devices.

  18. Transition-metal embedded carbon nitride monolayers: high-temperature ferromagnetism and half-metallicity

    NASA Astrophysics Data System (ADS)

    Choudhuri, Indrani; Kumar, Sourabh; Mahata, Arup; Rawat, Kuber Singh; Pathak, Biswarup

    2016-07-01

    High-temperature ferromagnetic materials with planar surfaces are promising candidates for spintronics applications. Using state-of-the-art density functional theory (DFT) calculations, transition metal (TM = Cr, Mn, and Fe) incorporated graphitic carbon nitride (TM@gt-C3N4) systems are investigated as possible spintronics devices. Interestingly, ferromagnetism and half-metallicity were observed in all of the TM@gt-C3N4 systems. We find that Cr@gt-C3N4 is a nearly half-metallic ferromagnetic material with a Curie temperature of ~450 K. The calculated Curie temperature is noticeably higher than other planar 2D materials studied to date. Furthermore, it has a steel-like mechanical stability and also possesses remarkable dynamic and thermal (500 K) stability. The calculated magnetic anisotropy energy (MAE) in Cr@gt-C3N4 is as high as 137.26 μeV per Cr. Thereby, such material with a high Curie temperature can be operated at high temperatures for spintronics devices.High-temperature ferromagnetic materials with planar surfaces are promising candidates for spintronics applications. Using state-of-the-art density functional theory (DFT) calculations, transition metal (TM = Cr, Mn, and Fe) incorporated graphitic carbon nitride (TM@gt-C3N4) systems are investigated as possible spintronics devices. Interestingly, ferromagnetism and half-metallicity were observed in all of the TM@gt-C3N4 systems. We find that Cr@gt-C3N4 is a nearly half-metallic ferromagnetic material with a Curie temperature of ~450 K. The calculated Curie temperature is noticeably higher than other planar 2D materials studied to date. Furthermore, it has a steel-like mechanical stability and also possesses remarkable dynamic and thermal (500 K) stability. The calculated magnetic anisotropy energy (MAE) in Cr@gt-C3N4 is as high as 137.26 μeV per Cr. Thereby, such material with a high Curie temperature can be operated at high temperatures for spintronics devices. Electronic supplementary information (ESI

  19. Magnetism, half-metallicity and electrical transport properties of V- and Cr-doped semiconductor SnTe: A theoretical study

    SciTech Connect

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

    2013-12-07

    This work presents results for the electronic structure, magnetic properties, and electrical resistivity of the semiconductor SnTe doped with 3d transition metals V and Cr. From the standpoint of potential application in spintronics, we look for half-metallic states and analyze their properties in both rock salt and zinc blende structures using ab initio electronic structure methods. In both cases, it is the Sn-sublattice that is doped with the transition metals, as has been the case with experiments performed so far. We find four half-metallic compounds at their optimized cell volumes. Results of exchange interactions and the Curie temperature are presented and analyzed for all the relevant cases. Resistivity calculation based on Kubo-Greenwood formalism shows that the resistivities of these alloys due to transition metal doping of the Sn-sublattice may vary, in most cases, from typical liquid metal or metallic glass value to 2–3 times higher. 25% V-doping of the Sn-sublattice in the rock salt structure gives a very high resistivity, which can be traced to high values of the lattice parameter resulting in drastically reduced hopping or diffusivity of the states at the Fermi level.

  20. Enhancing spin injection efficiency through half-metallic miniband conduction in a spin-filter superlattice

    NASA Astrophysics Data System (ADS)

    Yang, Yi-Hang; Li, Lin; Liu, Fen; Gao, Zhi-Wei; Miao, Guo-Xing

    2016-02-01

    We theoretically and numerically studied the band structure and spin transport of electrons subject to a superlattice structure where magnetic semiconductor layers lie between normal semiconductor layers to form periodic spin-filter tunnel barriers. In this alternately deposited superlattice structure, due to the induced periodicity of the envelope wavefunctions, there are additional allowed and forbidden energy regions established, i.e. forming minibands that are far narrower than the conventional conduction bands. The number and thickness of the stacked potential profiles can finely tune these minibands. The spin dependent potential barriers also induce spin splitting at the bottom of each miniband, which generates strongly spin-dependent miniband conduction. Most strikingly, the lowest lying miniband is 100% spin-polarized mimicking a half-metallic behavior on this conduction channel. The total transmission electron current carries thus near-perfectly polarized spin currents when the superlattice falls into suitable miniband conduction regime. This half-metallic miniband enhanced spin-filtering capability paves the way to generate highly polarized spin current without incurring exponentially increased device impedance, as usually happens when only a single spin-filter barrier is applied.

  1. Compensated half metallicity in osmium double perovskite driven by doping effects

    NASA Astrophysics Data System (ADS)

    Prasad Ghimire, Madhav; Hu, Xiao

    2016-10-01

    Using the first-principles density functional approach, we investigate Ca2FeOsO6, a material of double perovskite structure synthesized recently. According to the calculations, Ca2FeOsO6 is a ferrimagnetic Mott-insulator with the total magnetic moment {μ }{tot}= 4 {μ }{{B}} per unit cell. The system is found to be influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Fe-3d and Os-5d electrons, in addition to the crystal field. When Fe is replaced with Ni, the system exhibits half metallic (HM) states desirable for spintronic applications. In [Ca2Fe1-x Ni x OsO6]2, HM ferrimagnetism is observed with {μ }{tot}=2 {μ }{{B}} per unit cell for doping rate x = 0.5, whereas HM antiferromagnetism (HMAFM) with nearly zero spin magnetization in the unit cell is achieved for x = 1 respectively. It is emphasized that half metallicity is retained in presence of SOC due to the large exchange-splitting between spin-up and spin-down bands close to the Fermi level.

  2. Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets.

    PubMed

    Meng, Bo; Xiao, Wen-zhi; Wang, Ling-ling; Yue, Li; Zhang, Song; Zhang, Hong-yun

    2015-09-14

    We have investigated the structures, electronic structures and magnetic properties of the triazine-based g-C3N4 (gt-C3N4) monolayer doped with B, Al, and Cu atoms based on density functional theory using ab initio calculations. The B atom prefers to be situated at the center of the triazine ring, whereas the Al and Cu atoms tend to be located above the center of the triazine ring. The doping at the interstitial sites results in nonplanar structures which are thermodynamically stable. Each dopant atom induces a total magnetic moment of 1.0 μB which mainly arises from the pz orbitals because the n-type doping injects unpaired electrons into anti-π orbitals. The results obtained from the GGA-PBE and HSE06 schemes show that all the doped systems exhibit half-metallic behaviors. B- and Al-doped systems are at a ferromagnetic ground state, while the Cu-doped case is at an anti-ferromagnetic ground state. The long-range half-metallic ferromagnetic order is attributed to the p-p interactions. In particular, the estimated Curie temperature implies that the systems doped with B are potential candidates for spintronics applications in future.

  3. Half-metallic properties of single-walled polymeric manganese phthalocyanine nanotubes.

    PubMed

    Jiang, Hongbin; Bai, Meilin; Wei, Peng; Sun, Lili; Shen, Ziyong; Hou, Shimin

    2012-01-01

    We present a theoretical study of the electronic and magnetic properties of single-walled manganese phthalocyanine (MnPc) nanotubes which can be thought of as rolled-up ribbons of the two-dimensional (2D) polymeric MnPc sheet. Our density functional theory calculations show that all of the MnPc nanotubes investigated here are half-metals with 100% spin polarization around the Fermi level. Following the increase of the tube diameter, the number of spin-down energy bands of MnPc nanotubes is always increased while the spin-up band gap of MnPc nanotubes approaches that of the 2D MnPc sheet in an oscillatory manner. Because the half-metallic character of MnPc nanotubes is deeply rooted in the distribution of electrons in the energy bands dominated by the Mn 3d atomic orbitals, adsorption of CO molecules on the Mn ions leads to a redistribution of electrons in the Mn 3d orbitals and thus can tune precisely the spin state and electronic transport properties of MnPc nanotubes, demonstrating promising applications of MnPc nanotubes in future molecular spintronics and single-molecule sensors.

  4. Possible half-metallic antiferromagnetism in an iridium double-perovskite material

    NASA Astrophysics Data System (ADS)

    Ghimire, Madhav Prasad; Wu, Long-Hua; Hu, Xiao

    2016-04-01

    Using the first-principles density functional approach, we investigate a material Pr2MgIrO6 (PMIO) of double-perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator with μtot≃6 μB per unit cell influenced by the cooperative effect of spin-orbit coupling (SOC) and Coulomb interactions of Ir-5 d and Pr-4 f electrons, as well as the crystal field. When Pr is replaced with Sr gradually, the system exhibits half-metallic (HM) states desirable for spintronics applications. In [Pr2-xSrxMgIrO6] 2, HM antiferromagnetism (HMAFM) with zero magnetic moment in the unit cell is obtained for x =1 , whereas for x =0.5 and 1.5 HM ferrimagnetism (HMFiM) is observed with μtot≃3 μB and μtot≃-3 μB per unit cell respectively. It is emphasized that the large exchange splitting between spin-up and spin-down bands at the Fermi level makes the half-metallicity possible even with strong SOC.

  5. Noncollinear magnetism at ferromagnetic/anti-ferro-magnetic interfaces: canting and half-metallicity

    NASA Astrophysics Data System (ADS)

    Nakamura, K.; Freeman, A. J.

    2005-03-01

    We present first principles determinations of noncollinear magnetic structures at the exchange bias FM/AFM interfaces by using the FLAPW methodootnotetextWimmer, Krakauer, Weinert and Freeman, PRB 24, 864(1981) including intra-atomic noncollinear magnetismootnotetextNakamura, Freeman, Wang, Zhong and Fernandez-de-Castro, PRB 65, 12402 (2002); 67, 14420 (2003) to treat the magnetic complexity at interfaces involved in the spin-flop coupling. First, we demonstrate exchange bias at the Co/FeMn interface, in which we find that the Fe moments in the FeMn layer reorient away from their directions in bulk FeMn so as to be parallel to the Co moment direction, which induces an out-of-plane magnetic anisotropy. The results appear to support and confirm recent experimental XMCD findings that rule out spin-flop coupling as the mechanism for the exchange bias in this system. Next, we determine magnetic structures at the CrSe/MnSe and CrTe/MnTe interfaces, in order to investigate exchange-biased half-metallic ferromagnets. The results show that the Cr moments in the FM layer lie perpendicular to the Mn moments in the AFM layer but that the Mn moments strongly cant to induce net moments at the AFM interfaces. Importantly, we find that the canting of the moments tends to retain the half-metallic state at the FM/AFM interface.

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

    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.

  7. Transition from half metal to semiconductor in Li doped g-C4N3

    NASA Astrophysics Data System (ADS)

    Hashmi, Arqum; Hu, Tao; Hong, Jisang

    2014-03-01

    We have investigated the structural and magnetic properties of Li doped graphitic carbon nitride (g-C4N3) using the van der Waals density functional theory. A free standing g-C4N3 was known to show a half metallic state with buckling geometry, but this feature completely disappears in the presence of Li doping. Besides this structural modification, very interestingly, we have obtained that the Li doped g-C4N3 shows dramatic change in its electronic structure. Both ferromagnetic and nonmagnetic states are almost degenerated in one Li atom doped system. However, the transition from half metallic state to semiconductor is observed with further increase of Li concentration and the calculated energy gap is 1.97 eV. We found that Li impurity plays as a donor element and charge transfer from the Li atom to neighboring N atoms induces a band gap. Overall, we have observed that the electronic and magnetic properties of g-C4N3 are substantially modified by Li doping.

  8. Peculiar half-metallic state in zigzag nanoribbons of MoS2: Spin filtering

    NASA Astrophysics Data System (ADS)

    Khoeini, F.; Shakouri, Kh.; Peeters, F. M.

    2016-09-01

    Layered structures of molybdenum disulfide (MoS2) belong to a new class of two-dimensional (2D) semiconductor materials in which monolayers exhibit a direct band gap in their electronic spectrum. This band gap has recently been shown to vanish due to the presence of metallic edge modes when MoS2 monolayers are terminated by zigzag edges on both sides. Here, we demonstrate that a zigzag nanoribbon of MoS2, when exposed to an external exchange field in combination with a transverse electric field, has the potential to exhibit a peculiar half-metallic nature and thereby allows electrons of only one spin direction to move. The peculiarity of such spin-selective conductors originates from a spin switch near the gap-closing region, so the allowed spin orientation can be controlled by means of an external gate voltage. It is shown that the induced half-metallic phase is resistant to random fluctuations of the exchange field as well as the presence of edge vacancies.

  9. Half-metallic ferromagnetism in TM-doped MgH2 hydride

    NASA Astrophysics Data System (ADS)

    Lakhal, M.; Bhihi, M.; Naji, S.; Mounkachi, O.; Benyoussef, A.; Loulidi, M.; El Kenz, A.

    2015-06-01

    We show that, in addition to its thermodynamic properties that make it a good candidate for hydrogen storage, the MgH2 hydride exhibits interesting magnetic properties when doped with some transition metals (TM). Using the Korringa-Kohn-Rostoker method (KKR) combined with the coherent potential approximation in the framework of first-principle calculations, we study the half-metallic ferromagnetic properties of the MgH2 doped with TM: Co, V, Cr, Ti; Mg0.95TM0.05H2. The ferromagnetic state energy is computed and compared with the disordered local moment state energy. We show, from the electronic structure, that doping MgH2 with TM elements can convert the material to a half-metallic with a high wide impurity band and high magnetic moment. We have found that the corresponding Curie temperature is bigger than the room temperature, which is considered as a relevant parameter for spintronic applications. Moreover, the mechanism of the hybridization and the interaction between the magnetic ions are also investigated showing that the double exchange is the underlying mechanism responsible for the magnetism of such materials.

  10. High-field magnetization of Heusler compound Fe2Mn1 -xVxSi

    NASA Astrophysics Data System (ADS)

    Hiroi, Masahiko; Tazoko, Tomoya; Sano, Hiroaki; Shigeta, Iduru; Koyama, Keiichi; Kondo, Akihiro; Kindo, Koich; Manaka, Hirotaka; Terada, Norio

    2017-01-01

    Fe2MnSi exhibits a ferromagnetic transition at TC˜230 K and another transition to a phase with antiferromagnetic components at TA˜60 K. By substituting V for Mn, so as to obtain Fe2Mn1 -xVxSi , TA is revealed to decrease with x and then vanish around x ˜0.2 . In this study, the phase boundary of the transition at TA in the high-field range is found for 0 ≤x ≤0.15 with pulsed fields up to ˜70 T. The magnetization of Fe2Mn1 -xVxSi slowly increases even at the highest field of ˜70 T, though it occurs more gradually as x increases. We compare the magnetization for 0 ≤x ≤0.20 at 62 T with the Slater-Pauling rule, which holds when a Heusler compound is a half-metal, and find fairly good agreement. This suggests an intimate relation between the high-field phase and the half-metallic electronic structure, and that at the high-field limit the phase approaches the half-metallic state, which has been predicted by band-structure calculations.

  11. Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets

    NASA Astrophysics Data System (ADS)

    Zhou, Yungang; Lu, Haifeng; Zu, Xiaotao; Gao, Fei

    2016-01-01

    Half-metallicity combined with wide half-metallic gap, unique ferromagnetic character and high Curie temperature has become a key driving force to develop next-generation spintronic devices. In previous studies, such half-metallicity always occurred under certain manipulation. Here, we, via examining a series of two-dimensional transition-metal trichlorides, evidenced that TiCl3 and VCl3 sheets could display exciting half-metallicity without involving any external modification. Calculated half-metallic band-gaps for TiCl3 and VCl3 sheets are about 0.60 and 1.10 eV, respectively. Magnetic coupled calculation shows that both sheets favor the ferromagnetic order with a substantial collective character. Estimated Curie temperatures can be up to 376 and 425 K for TiCl3 and VCl3 sheets, respectively. All of these results successfully disclose two new promising two-dimensional half-metallic materials toward the application of next-generation paper-like spintronic devices.

  12. Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets

    PubMed Central

    Zhou, Yungang; Lu, Haifeng; Zu, Xiaotao; Gao, Fei

    2016-01-01

    Half-metallicity combined with wide half-metallic gap, unique ferromagnetic character and high Curie temperature has become a key driving force to develop next-generation spintronic devices. In previous studies, such half-metallicity always occurred under certain manipulation. Here, we, via examining a series of two-dimensional transition-metal trichlorides, evidenced that TiCl3 and VCl3 sheets could display exciting half-metallicity without involving any external modification. Calculated half-metallic band-gaps for TiCl3 and VCl3 sheets are about 0.60 and 1.10 eV, respectively. Magnetic coupled calculation shows that both sheets favor the ferromagnetic order with a substantial collective character. Estimated Curie temperatures can be up to 376 and 425 K for TiCl3 and VCl3 sheets, respectively. All of these results successfully disclose two new promising two-dimensional half-metallic materials toward the application of next-generation paper-like spintronic devices. PMID:26776358

  13. Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds

    PubMed Central

    Xie, Wenjie; Weidenkaff, Anke; Tang, Xinfeng; Zhang, Qingjie; Poon, Joseph; Tritt, Terry M.

    2012-01-01

    Half-Heusler (HH) alloys have attracted considerable interest as promising thermoelectric (TE) materials in the temperature range around 700 K and above, which is close to the temperature range of most industrial waste heat sources. The past few years have seen nanostructuing play an important role in significantly enhancing the TE performance of several HH alloys. In this article, we briefly review the recent progress and advances in these HH nanocomposites. We begin by presenting the structure of HH alloys and the different strategies that have been utilized for improving the TE properties of HH alloys. Next, we review the details of HH nanocomposites as obtained by different techniques. Finally, the review closes by highlighting several promising strategies for further research directions in these very promising TE materials.

  14. Current-perpendicular-to-plane giant magnetoresistive properties in Co2Mn(Ge0.75Ga0.25)/Cu2TiAl/Co2Mn(Ge0.75Ga0.25) all-Heusler alloy pseudo spin valve

    NASA Astrophysics Data System (ADS)

    Li, S.; Takahashi, Y. K.; Sakuraba, Y.; Chen, J.; Furubayashi, T.; Mryasov, O.; Faleev, S.; Hono, K.

    2016-03-01

    Nonmagnetic Cu2TiAl (CTA) Heusler compound is proposed as a new spacer material for all-Heusler alloy current-perpendicular-to-plane giant magnetoresistance devices based on first-principle calculations. The (001)-orientated Co2Mn(Ge0.75Ga0.25) (CMGG)/CTA/CMGG epitaxial pseudo spin valve (PSV) grown on MgO(100) single crystal substrate showed relatively large MR output, ΔR A ˜5.4 mΩ μm2, which is comparable to that of the CMGG/Ag/CMGG PSV prepared with the same condition. Considering the short spin diffusion length in CTA, this result indicates a better electronic band matching for the CTA/CMGG interface than the Ag/CMGG interface in agreement with the first-principle calculation results. (001)- and (011)-orientated CMGG/CTA/CMGG PSV show similar MR outputs, indicating that the CTA spacer suppresses the orientation dependence of MR output which is usually observed in Ag-spacer CPP-PSV.

  15. High-performance giant-magnetoresistance junctions based on the all-Heusler architecture with matched energy bands and Fermi surfaces

    NASA Astrophysics Data System (ADS)

    Bai, Zhaoqiang; Cai, Yongqing; Shen, Lei; Han, Guchang; Feng, Yuanping

    2013-04-01

    We present an all-Heusler architecture which could be used as a rational design scheme for achieving high spin-filter efficiency in the current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices. A Co2MnSi/Ni2NiSi/Co2MnSi trilayer stack is chosen as the prototype of such an architecture, of which the electronic structure and magnetotransport properties are systematically investigated by first principles approaches. Well matched energy bands and Fermi surfaces between the all-Heusler electrode-spacer pair are found, which, in combination with the electrode half-metallicity, indicate large bulk and interfacial spin-asymmetry, high spin-filter efficiency, and consequently good magnetoresistance performance. Transport calculations further confirm the superiority of the all-Heusler architecture over the conventional Heusler/transition-metal structure by comparing their transmission coefficients and interfacial resistances of parallel conduction electrons, as well as the macroscopic current-voltage characteristics. We suggest future theoretical and experimental efforts in developing high-performance all-Heusler CPP-GMR junctions for the read heads of the next generation high-density hard disk drives.

  16. Anomalous physical properties of Heusler-type Co2Cr (Ga,Si) alloys and thermodynamic study on reentrant martensitic transformation

    NASA Astrophysics Data System (ADS)

    Xu, Xiao; Nagasako, Makoto; Kataoka, Mitsuo; Umetsu, Rie Y.; Omori, Toshihiro; Kanomata, Takeshi; Kainuma, Ryosuke

    2015-03-01

    Electronic, magnetic, and thermodynamic properties of Co2Cr(Ga,Si) -based shape-memory alloys, which exhibit reentrant martensitic transformation (RMT) behavior, were studied experimentally. For electric resistivity (ER), an inverse (semiconductor-like) temperature dependence in the parent phase was found, along with anomalous behavior below its Curie temperature. A pseudobinary phase diagram was determined, which gives a "martensite loop" clearly showing the reentrant behavior. Differential scanning calorimetry and specific-heat measurements were used to derive the entropy change Δ S between martensite and parent phases. The temperature dependence of the derived Δ S was analyzed thermodynamically to confirm the appearances of both the RMT and normal martensitic transformation. Detailed studies on the specific heat in martensite and parent phases at low temperatures were also conducted.

  17. Tunable magnetic flux sensor using a metallic Rashba ring with half-metal electrodes

    NASA Astrophysics Data System (ADS)

    Chen, J.; Jalil, M. B. A.; Tan, S. G.

    2011-04-01

    We propose a magnetic field sensor consisting of a square ring made of metal with a strong Rashba spin-orbital coupling (RSOC) and contacted to half-metal electrodes. Due to the Aharonov-Casher effect, the presence of the RSOC imparts a spin-dependent geometric phase to conduction electrons in the ring. The combination of the magnetic flux emanating from the magnetic sample placed below the ring, and the Aharonov-Casher effect due to RSOC results in spin interference, which modulates the spin transport in the ring nanostructure. By using the tight-binding nonequilibrium Green's function formalism to model the transport across the nanoring detector, we theoretically show that with proper optimization, the Rashba ring can function as a sensitive and tunable magnetic probe to detect magnetic flux.

  18. Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}

    SciTech Connect

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

    2015-05-07

    The electronic structure and magnetic properties of BiPbCrCuO{sub 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{sub 6} double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr{sup 5+}(t{sub 2g}{sup 1}↓) and Cu{sup 2+}(t{sub 2g}{sup 3}↑t{sub 2g}{sup 3}↓e{sub g}{sup 2}↑e{sub g}↓) via the intermediate O{sup 2−}(2s{sup 2}2p{sup 6}) ion.

  19. Stable half-metallic monolayers of FeCl{sub 2}

    SciTech Connect

    Torun, E. Sahin, H.; Singh, S. K.; Peeters, F. M.

    2015-05-11

    The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl{sub 2}) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl{sub 2} is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl{sub 2} possess three Raman-active (130, 179, and 237 cm{sup −1}) and one infrared-active (279 cm{sup −1}) phonon branches. The electronic band dispersion of the 1T-FeCl{sub 2} is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl{sub 2} has a half-metallic ground state with a Curie temperature of 17 K.

  20. Proximity-Induced Spin Polarization of Graphene in Contact with Half-Metallic Manganite.

    PubMed

    Sakai, Seiji; Majumdar, Sayani; Popov, Zakhar I; Avramov, Pavel V; Entani, Shiro; Hasegawa, Yuri; Yamada, Yoichi; Huhtinen, Hannu; Naramoto, Hiroshi; Sorokin, Pavel B; Yamauchi, Yasushi

    2016-08-23

    The role of proximity contact with magnetic oxides is of particular interest from the expectations of the induced spin polarization and weak interactions at the graphene/magnetic oxide interfaces, which would allow us to achieve efficient spin-polarized injection in graphene-based spintronic devices. A combined approach of topmost-surface-sensitive spectroscopy utilizing spin-polarized metastable He atoms and ab initio calculations provides us direct evidence for the magnetic proximity effect in the junctions of single-layer graphene and half-metallic manganite La0.7Sr0.3MnO3 (LSMO). It is successfully demonstrated that in the graphene/LSMO junctions a sizable spin polarization is induced at the Fermi level of graphene in parallel to the spin polarization direction of LSMO without giving rise to a significant modification in the π band structure.

  1. Coherent manipulation of nuclear spins using spin injection from a half-metallic spin source

    NASA Astrophysics Data System (ADS)

    Uemura, Tetsuya; Akiho, Takafumi; Ebina, Yuya; Yamamoto, Masafumi

    2016-10-01

    We have developed a novel nuclear magnetic resonance (NMR) system that uses spin injection from a highly polarized spin source. Efficient spin injection into GaAs from a half-metallic spin source of Mn-rich Co2MnSi enabled an efficient dynamic nuclear polarization of Ga and As nuclei in GaAs and a sensitive detection of NMR signals. Moreover, coherent control of nuclear spins, or the Rabi oscillation between two quantum levels formed at Ga nuclei, induced by a pulsed NMR has been demonstrated at a relatively low magnetic field of ˜0.1 T. This provides a novel all-electrical solid-state NMR system with the high spatial resolution and high sensitivity needed to implement scalable nuclear-spin based qubits.

  2. Chern half metals: a new class of topological materials to realize the quantum anomalous Hall effect.

    PubMed

    Hu, Jun; Zhu, Zhenyue; Wu, Ruqian

    2015-03-11

    New topological insulators that demonstrate the quantum anomalous Hall effect (QAHE) are a cutting-edge research topic in condensed matter physics and materials science. So far, the QAHE has been observed only in Cr-doped (Bi,Sb)2Te3 at extremely low temperature. Therefore, it is important to find new materials with large topological band gap and high thermal stability for the realization of the QAHE. On the basis of first-principles and tight-binding model calculations, we discovered a new class of topological phase, Chern half metal, which manifests the QAHE in one spin channel while is metallic in the other spin channel, in Co or Rh deposited graphene. The QAHE is robust in these sytems for the adatom coverage ranging from 2% to 6%. Meanwhile, these systems have large perpendicular magnetic anisotropy energies of 5.3 and 11.5 meV, necessary for the observation of the QAHE at reasonably high temperature.

  3. Ultrafast laser induced local magnetization dynamics in Heusler compounds

    NASA Astrophysics Data System (ADS)

    Elliott, P.; Müller, T.; Dewhurst, J. K.; Sharma, S.; Gross, E. K. U.

    2016-12-01

    The overarching goal of the field of femtomagnetism is to control, via laser light, the magnetic structure of matter on a femtosecond time scale. The temporal limits to the light-magnetism interaction are governed by the fact that the electron spin interacts indirectly with light, with current studies showing a laser induced global loss in the magnetic moment on a time scale of the order of a few 100 s of femtoseconds. In this work, by means of ab-initio calculations, we show that more complex magnetic materials - we use the example of the Heusler and half-Heusler alloys - allow for purely optical excitations to cause a significant change in the local moments on the order of 5 fs. This, being purely optical in nature, represents the ultimate mechanism for the short time scale manipulation of spins. Furthermore, we demonstrate that qualitative behaviour of this rich magnetic response to laser light can be deduced from the ground-state spectrum, thus providing a route to tailoring the response of some complex magnetic materials, like the Heuslers, to laser light by the well established methods for material design from ground-state calculations.

  4. Ultrafast laser induced local magnetization dynamics in Heusler compounds

    PubMed Central

    Elliott, P.; Müller, T.; Dewhurst, J. K.; Sharma, S.; Gross, E. K. U.

    2016-01-01

    The overarching goal of the field of femtomagnetism is to control, via laser light, the magnetic structure of matter on a femtosecond time scale. The temporal limits to the light-magnetism interaction are governed by the fact that the electron spin interacts indirectly with light, with current studies showing a laser induced global loss in the magnetic moment on a time scale of the order of a few 100 s of femtoseconds. In this work, by means of ab-initio calculations, we show that more complex magnetic materials - we use the example of the Heusler and half-Heusler alloys - allow for purely optical excitations to cause a significant change in the local moments on the order of 5 fs. This, being purely optical in nature, represents the ultimate mechanism for the short time scale manipulation of spins. Furthermore, we demonstrate that qualitative behaviour of this rich magnetic response to laser light can be deduced from the ground-state spectrum, thus providing a route to tailoring the response of some complex magnetic materials, like the Heuslers, to laser light by the well established methods for material design from ground-state calculations. PMID:27966585

  5. Ultrafast laser induced local magnetization dynamics in Heusler compounds.

    PubMed

    Elliott, P; Müller, T; Dewhurst, J K; Sharma, S; Gross, E K U

    2016-12-14

    The overarching goal of the field of femtomagnetism is to control, via laser light, the magnetic structure of matter on a femtosecond time scale. The temporal limits to the light-magnetism interaction are governed by the fact that the electron spin interacts indirectly with light, with current studies showing a laser induced global loss in the magnetic moment on a time scale of the order of a few 100 s of femtoseconds. In this work, by means of ab-initio calculations, we show that more complex magnetic materials - we use the example of the Heusler and half-Heusler alloys - allow for purely optical excitations to cause a significant change in the local moments on the order of 5 fs. This, being purely optical in nature, represents the ultimate mechanism for the short time scale manipulation of spins. Furthermore, we demonstrate that qualitative behaviour of this rich magnetic response to laser light can be deduced from the ground-state spectrum, thus providing a route to tailoring the response of some complex magnetic materials, like the Heuslers, to laser light by the well established methods for material design from ground-state calculations.

  6. First principles study of Fe in diamond: A diamond-based half metallic dilute magnetic semiconductor

    SciTech Connect

    Benecha, E. M.; Lombardi, E. B.

    2013-12-14

    Half-metallic ferromagnetic ordering in semiconductors, essential in the emerging field of spintronics for injection and transport of highly spin polarised currents, has up to now been considered mainly in III–V and II–VI materials. However, low Curie temperatures have limited implementation in room temperature device applications. We report ab initio Density Functional Theory calculations on the properties of Fe in diamond, considering the effects of lattice site, charge state, and Fermi level position. We show that the lattice sites and induced magnetic moments of Fe in diamond depend strongly on the Fermi level position and type of diamond co-doping, with Fe being energetically most favorable at the substitutional site in p-type and intrinsic diamond, while it is most stable at a divacancy site in n-type diamond. Fe induces spin polarized bands in the band gap, with strong hybridization between Fe-3d and C-2s,2p bands. We further consider Fe-Fe spin interactions in diamond and show that substitutional Fe{sup +1} in p-type diamond exhibits a half-metallic character, with a magnetic moment of 1.0 μ{sub B} per Fe atom and a large ferromagnetic stabilization energy of 33 meV, an order of magnitude larger than in other semiconductors, with correspondingly high Curie temperatures. These results, combined with diamond's unique properties, demonstrate that Fe doped p-type diamond is likely to be a highly suitable candidate material for spintronics applications.

  7. Evidence for localized moment picture in Mn-based Heusler compounds.

    PubMed

    Karel, J; Bernardi, F; Wang, C; Stinshoff, R; Born, N-O; Ouardi, S; Burkhardt, U; Fecher, G H; Felser, C

    2015-12-21

    X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) were used to probe the electronic structure and magnetic moment of Mn in Heusler compounds with different crystallographic structure. The results were compared with theoretical calculations of the magnetic and electronic properties, and it was found that in full and half Heusler alloys, Mn is metallic on both sublattices. The magnetic moment is large and localized when octahedrally coordinated by the main group element, consistent with previous theoretical work, and reduced when the main group coordination is tetrahedral. The magnetic and electronic properties of Mn in full and half Heusler compounds are strongly dependent on the structure and sublattice, a fact that can be exploited to design new materials.

  8. Thermoelectric Properties of Half-Heusler Heterostructures from Ab Initio Calculations

    NASA Astrophysics Data System (ADS)

    Fiedler, Gregor; Kratzer, Peter

    2016-03-01

    Semiconducting half-Heusler alloys have recently emerged as a class of thermoelectric materials with outstanding performance in the medium- to high-temperature range. Heterostructures promise a further reduction of thermal conductivity as a result of phonon scattering at interfaces. Here, both the electronic and phononic spectra of half-Heusler compounds based on Ti, Zr, and Hf are calculated using density functional theory. With this input, thermoelectric properties are obtained, and the thermal conductivity of a heterostructure superlattice is estimated by extending the diffuse mismatch model of interface conductance. We find that a high power factor σ S^2 can be retained in a short-period superlattice, while thermal conductivity is reduced compared to that in single-phase half-Heusler crystals.

  9. Magnetic and structural characterizations of Heusler Ni2FeGa nanoparticles

    NASA Astrophysics Data System (ADS)

    Xu, Yunli; Liu, Min; Huang, Xiufeng; Dai, Zhiwen; Qiu, Hongmei; Yu, Guanghua; Pan, Liqing

    2016-11-01

    This work describes the chemical preparation, structural characterization and magnetic properties of Heusler Ni2FeGa nanoparticles. The nanoparticles were synthesized by reducing a methanol solution mixture of NiCl2 · 6H2O, Fe(NO3)3 · 9H2O and Ga(NO3) · xH2O, and using SBA-15 as template. The obtained nanoparticles were investigated by means of x-ray diffraction, transmission electron microscopy, and vibrating sample magnetometer. The structure of the prepared nanoparticles is Heusler L21 phase with a second γ phase, and the ratio of the two components could be adjusted by the concentration of SBA in the precursor solution. The prepared nanoscale Ni2FeGa heusler alloys with a tensile strain of 0.56% present ferromagnetism at room-temperature and its Curie temperature exceeds 340 K.

  10. Contradictory role of the magnetic contribution in inverse magnetocaloric Heusler materials

    NASA Astrophysics Data System (ADS)

    Gottschall, Tino; Skokov, Konstantin P.; Benke, Dimitri; Gruner, Markus E.; Gutfleisch, Oliver

    2016-05-01

    In this paper, we illustrate the dilemma of inverse magnetocaloric materials using the example of Heusler alloys. For such materials, the magnetic and lattice contribution to the total entropy change are competing with each other. For the two paradigmatic Heusler systems of Ni-Mn-In and Ni-Mn-In-Co, we provide a systematic comparison of experimental data under different magnetic fields and hydrostatic pressures with magnetic and the magnetocaloric properties obtained from the Heisenberg model. This allows us to separate the lattice and the magnetic contribution to the total entropy of the martensitic transition. Our analysis reveals that a large magnetization change is parasitic, but at the same time it is necessary to drive the magnetocaloric effect. This contradicting role of the magnetic contribution—the dilemma—is a general characteristic of inverse magnetocaloric Heusler materials.

  11. Crystal orientation dependence of band matching in all-B2-trilayer current-perpendicular-to-plane giant magnetoresistance pseudo spin-valves using Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) Heusler alloy and NiAl spacer

    SciTech Connect

    Chen, Jiamin; Hono, K.; Furubayashi, T.; Takahashi, Y. K.; Sasaki, T. T.

    2015-05-07

    We have experimentally investigated the crystal orientation dependence of band matching in current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) pseudo-spin-valves using Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) (CFGG) Heusler alloy ferromagnetic layer and NiAl spacer. The high quality epitaxial CFGG/NiAl/CFGG all-B2-trilayers structure devices were fabricated on both MgO(001) and sapphire (112{sup ¯}0) single crystal substrates to create (001) and (110) crystal orientations. Same magneto-transport properties were observed from these two differently orientated devices indicating that there is no or little orientation dependence of band matching on MR output. We also found that all-B2-trilayer structure was free of lattice matching influence depending on the crystal orientation, which made it a good candidate for CPP-GMR device.

  12. Effects of Rh on the thermoelectric performance of the p-type Zr{sub 0.5}Hf{sub 0.5}Co{sub 1-x}Rh{sub x}Sb{sub 0.99}Sn{sub 0.01} half-Heusler alloys

    SciTech Connect

    Maji, Pramathesh; Takas, Nathan J.; Misra, Dinesh K.; Gabrisch, Heike; Stokes, Kevin; Poudeu, Pierre F.P.

    2010-05-15

    We show that Rh substitution at the Co site in Zr{sub 0.5}Hf{sub 0.5}Co{sub 1-x}Rh{sub x}Sb{sub 0.99}Sn{sub 0.01} (0<=x<=1) half-Heusler alloys strongly reduces the thermal conductivity with a simultaneous, significant improvement of the power factor of the materials. Thermoelectric properties of hot-pressed pellets of several compositions with various Rh concentrations were investigated in the temperature range from 300 to 775 K. The Rh 'free' composition shows n-type conduction, while Rh substitution at the Co site drives the system to p-type semiconducting behavior. The lattice thermal conductivity of Zr{sub 0.5}Hf{sub 0.5}Co{sub 1-x}Rh{sub x}Sb{sub 0.99}Sn{sub 0.01} alloys rapidly decreased with increasing Rh concentration and lattice thermal conductivity as low as 3.7 W/m*K was obtained at 300 K for Zr{sub 0.5}Hf{sub 0.5}RhSb{sub 0.99}Sn{sub 0.01}. The drastic reduction of the lattice thermal conductivity is attributed to mass fluctuation induced by the Rh substitution at the Co site, as well as enhanced phonon scattering at grain boundaries due to the small grain size of the synthesized materials. - Graphical abstract: Significant reduction of the lattice thermal conductivity with increasing Rh concentration in the p-type Zr{sub 0.5}Hf{sub 0.5}Co{sub 1-x}Rh{sub x}Sb{sub 0.99}Sn{sub 0.01} half-Heusler materials prepared by solid state reaction at 1173 K.

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

    PubMed

    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.

  14. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    SciTech Connect

    Scalettar, Richard T.; Pickett, Warren E.

    2004-07-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

  15. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    SciTech Connect

    Richard T. Scalettar; Warren E. Pickett

    2005-08-02

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

  16. Supercurrents in half-metallic ferromagnetic La0.7Ca0.3MnO3

    NASA Astrophysics Data System (ADS)

    Egilmez, M.; Robinson, J. W. A.; MacManus-Driscoll, Judith L.; Chen, L.; Wang, H.; Blamire, M. G.

    2014-05-01

    Conventional singlet Cooper pairs from a superconductor (S) are short-ranged in a ferromagnet (F) because the magnetic exchange field in the latter acts differently on the antiparallel electrons which form the pair. This is not the case for parallel spin triplet pairs and long-range proximity effects have now been found in a variety of systems. A triplet supercurrent should be 100% spin-polarised in a half-metallic ferromagnet: here we show that inhomogeneous magnetism in all-oxide epitaxial S/half-metal/S heterostructures can generate the long-range supercurrents necessary to develop superconducting spin electronics.

  17. Magnetic domain configurations and huge wall resistivity in half-metallic chromium dioxide nanostructures

    NASA Astrophysics Data System (ADS)

    Zou, Xiaojing

    -wall-resistance (DWR) is determined to be three orders of magnitude larger than that of conventional 3d ferromagnets, as a result of the material's half-metallicity. We have measured DWR and the spin-torque effect along different crystallographic axes and at varying temperatures. Finally, we present the results of a theoretical analysis of this system, based on its half-metallic character and on the intrinsic magnetic behavior of CrO2.

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

    NASA Astrophysics Data System (ADS)

    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.

  19. Half-metallicity and ferromagnetism in penta-AlN2 nanostructure

    PubMed Central

    Li, Jiao; Fan, Xinyu; Wei, Yanpei; Liu, Haiying; Li, Shujuan; Zhao, Peng; Chen, Gang

    2016-01-01

    We have performed a detailed first-principles study of the penta-AlN2 nanostructure in the Cairo pentagonal tiling geometry, which is dynamically stable due to the absence of imaginary mode in the calculated phonon spectrum. The formation energy and the fragment cohesive energy analyses, the molecular dynamics simulations, and the mechanical property studies also support the structural stability. It could withstand the temperature as high as 1400 K and sustain the strain up to 16.1% against structural collapse. The slightly buckled penta-AlN2 is found to be a ferromagnetic semiconductor. The strain of ~9% could drive the structural transition from the buckled to the planar. Interestingly, the strain of >7% would change the conducting properties to show half-metallic characters. Furthermore, it could be also used to continuously enhance the magnetic coupling strength, rendering penta-AlN2 as a robust ferromagnetic material. These studies shed light on the possibilities in synthesizing penta-AlN2 and present many unique properties, which are worth of further studying on both theory and experiment. PMID:27616459

  20. Magnetic properties and spin polarization of Ru doped half metallic CrO{sub 2}

    SciTech Connect

    West, Kevin G.; Dao, Nam N. H.; Lu, Jiwei; Osofsky, Michael; Mazin, I. I.; Wolf, Stuart A.

    2015-07-06

    Chromium dioxide (CrO{sub 2}) is a half metal that is of interest for spintronic devices. It has not been synthesized through traditional physical vapor deposition (PVD) techniques because of its thermodynamic instability in low oxygen pressures. Epitaxial thin films of Ru doped tetragonal rutile CrO{sub 2} were synthesized by a PVD technique. The as-deposited Ru{sub x}Cr{sub 1−x}O{sub 2} was ferrimagnetic with the saturation magnetization moment showing a strong dependence on the Ru concentration. Curie temperature as high as 241 K has been obtained for ∼23 at. % Ru. The Ru substitution increased the electrical conductivity by increasing the minority spin concentration. The spin polarization was found to be as high as 70% for 9 at. % Ru and decreased to ∼60% with Ru concentrations up to ∼44 at. %, which is determined by the Fermi velocities of the majority and minority spins. First principle calculations were performed to understand the effect of Ru content on the properties of CrO{sub 2}. The PVD processes of Ru doped CrO{sub 2} could lead to the practical applications of the high spin polarization of CrO{sub 2} in spintronic devices.

  1. Self-assembled monolayer-functionalized half-metallic manganite for molecular spintronics.

    PubMed

    Tatay, Sergio; Barraud, Clément; Galbiati, Marta; Seneor, Pierre; Mattana, Richard; Bouzehouane, Karim; Deranlot, Cyrile; Jacquet, Eric; Forment-Aliaga, Alicia; Jegou, Pascale; Fert, Albert; Petroff, Frédéric

    2012-10-23

    (La,Sr)MnO(3) manganite (LSMO) has emerged as the standard ferromagnetic electrode in organic spintronic devices due to its highly spin-polarized character and air stability. Whereas organic semiconductors and polymers have been mainly envisaged to propagate spin information, self-assembled monolayers (SAMs) have been overlooked and should be considered as promising materials for molecular engineering of spintronic devices. Surprisingly, up to now the first key step of SAM grafting protocols over LSMO surface thin films is still missing. We report the grafting of dodecyl (C12P) and octadecyl (C18P) phosphonic acids over the LSMO half-metallic oxide. Alkylphosphonic acids form ordered self-assembled monolayers, with the phosphonic group coordinated to the surface and alkyl chains tilted from the surface vertical by 43° (C12P) and 27° (C18P). We have electrically characterized these SAMs in nanodevices and found that they act as tunnel barriers, opening the door toward the integration of alkylphosphonic acid//LSMO SAMs into future molecular/organic spintronic devices such as spin OLEDs.

  2. Magnetic and magnetoresistive properties of half-metallic ferromagnetic and charge ordered modified ferromagnetic manganite nanoparticles

    NASA Astrophysics Data System (ADS)

    Das, Kalipada; Das, I.

    2017-03-01

    In our present study, we address in detail magnetic and magneto-transport properties of well known half metallic La0.67Sr0.33MnO3 (LSMO) and charge order suppressed ferromagnetic La0.48Ca0.52MnO3 (LCMO) nanoparticles. The average particle size for LSMO and LCMO is ˜20 nm and ˜25 nm, respectively. With respect to their magnetic properties, both compounds exhibit ferromagnetic behavior, whereas they markedly differ in their magneto-transport characteristics. The magnetoresistive properties of LSMO nanoparticles indicate low field magnetoresistance and tendency for saturation at higher field values. In addition to the sharp low field magnetoresistance, we have achieved significantly large magnetoresistance at higher values of external magnetic field for the ferromagnetic LCMO nanoparticles. To address such anomalous behavior in these two different classes of ferromagnetic materials, we introduce the re-entrant core-shell type structure formation in charge ordered nanoparticles (LCMO) when charge ordering is completely suppressed.

  3. Half-Metallic Behavior in Doped Sr2CrOsO6 Double Perovskite with High Transition Temperature.

    PubMed

    Samanta, Kartik; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

    2015-10-08

    Half-metallic magnets with metallic behavior in one spin channel and insulating in the other, have attracted considerable attention due to their potential application possibility. The spin-dependent nature of the carrier scattering due to half-metallic nature of these materials, allows for the resistance to be strongly influenced by the low magnetic field. However, the operating temperatures of such known materials are generally low, opening up the need for half-metallic magnets with high transition temperatures. The double perovskites having general formula A2BB'O6 with alternating ordered arrangement of two transition metal sites, B and B' offer an attractive possibility in this respect. Here, we consider the case of Sr2CrOsO6, which is a ferrimagnetic insulator with transition temperature (Tc) of 725 K, highest ever known in the oxide family, and show that moderate amount of La and Na doping at Sr site can drive the compound half-metallic with high Tc.

  4. Half-Metallic Behavior in Doped Sr2CrOsO6 Double Perovskite with High Transition Temperature

    PubMed Central

    Samanta, Kartik; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

    2015-01-01

    Half-metallic magnets with metallic behavior in one spin channel and insulating in the other, have attracted considerable attention due to their potential application possibility. The spin-dependent nature of the carrier scattering due to half-metallic nature of these materials, allows for the resistance to be strongly influenced by the low magnetic field. However, the operating temperatures of such known materials are generally low, opening up the need for half-metallic magnets with high transition temperatures. The double perovskites having general formula A2BB′O6 with alternating ordered arrangement of two transition metal sites, B and B′ offer an attractive possibility in this respect. Here, we consider the case of Sr2CrOsO6, which is a ferrimagnetic insulator with transition temperature (Tc) of 725 K, highest ever known in the oxide family, and show that moderate amount of La and Na doping at Sr site can drive the compound half-metallic with high Tc. PMID:26446395

  5. Half-metallicity modulation of hybrid BN-C nanotubes by external electric fields: A first-principles study

    SciTech Connect

    Liang, Yunye; Kawazoe, Yoshiyuki

    2014-06-21

    On the basis of density functional theory, we systematically investigate the electronic and magnetic properties of hybrid BN-C nanotubes, C{sub x}(BN){sub y} where x + y = 12, with and without an external electric field. The BN-C nanotubes are totally distinct from pristine boron-nitride and carbon nanotubes. The electronic properties of C{sub x}(BN){sub y} change significantly with composition: from the nonmagnetic semiconductors to the half-metals. The half-metallicity is attributed to the competition among the band gap, which is related to the width of C domain, the width of BN domain, and the intrinsic polarization field. Application of the external fields can enhance or counterbalance the polarization fields and change the band gaps. The half-metallicity can be modulated. In BN-rich tubes, such as C{sub 2}(BN){sub 10}, the energy gap can be engineered from 0.50 eV to 0.95 eV and in C{sub 3}(BN){sub 9}, the ground state is converted from the nonmagnetic state into the anti-ferro-magnetic one. In other tubes, the half-metallicity can be enhanced or destroyed by different external fields. The modulation indicates that hybrid BN-C nanotubes can work as the components of the spin-filter devices.

  6. Lattice thermal conductivity of nanograined half-Heusler solid solutions

    SciTech Connect

    Geng, Huiyuan Meng, Xianfu; Zhang, Hao; Zhang, Jian

    2014-05-19

    We report a phenomenological model of atomic weight, lattice constant, temperature, and grain size to calculate the high-temperature lattice thermal conductivity of nanograined solid solutions. The theoretical treatment developed here is reasonably consistent with the experimental results of n-type MNiSn and p-type MCoSb alloys, where M is the combination of Hf, Zr, and Ti. For disordered half-Heusler alloys with moderated grain sizes, we predict that the reduction in lattice thermal conductivity due to grain boundary scattering is independent of the scattering parameter, which characterizes the phonon scattering cross section of point defects. In addition, the lattice thermal conductivity falls off with temperature as T{sup –1∕2} around the Debye temperature.

  7. Thermal and electronic charge transport in bulk nanostructured Zr{sub 0.25}Hf{sub 0.75}NiSn composites with full-Heusler inclusions

    SciTech Connect

    Makongo, Julien P.A.; Misra, Dinesh K.; Salvador, James R.; Takas, Nathan J.; Wang, Guoyu; Shabetai, Michael R.; Pant, Aditya; Paudel, Pravin; Uher, Ctirad; Stokes, Kevin L.; Poudeu, Pierre F.P.

    2011-11-15

    Bulk Zr{sub 0.25}Hf{sub 075}NiSn half-Heusler (HH) nanocomposites containing various mole fractions of full-Heusler (FH) inclusions were prepared by solid state reaction of pre-synthesized HH alloy with elemental Ni at 1073 K. The microstructures of spark plasma sintered specimens of the HH/FH nanocomposites were investigated using transmission electron microscopy and their thermoelectric properties were measured from 300 K to 775 K. The formation of coherent FH inclusions into the HH matrix arises from solid-state Ni diffusion into vacant sites of the HH structure. HH(1-y)/FH(y) composites with mole fraction of FH inclusions below the percolation threshold, y{approx}0.2, show increased electrical conductivity, reduced Seebeck coefficient and increased total thermal conductivity arising from gradual increase in the carrier concentration for composites. A drastic reduction ({approx}55%) in {kappa}{sub l} was observed for the composite with y=0.6 and is attributed to enhanced phonon scattering due to mass fluctuations between FH and HH, and high density of HH/FH interfaces. - Graphical abstract: Large reduction in the lattice thermal conductivity of bulk nanostructured half-Heusler/full-Heusler (Zr{sub 0.25}Hf{sub 075}NiSn/ Zr{sub 0.25}Hf{sub 075}Ni{sub 2}Sn) composites, obtained by solid-state diffusion at 1073 K of elemental Ni into vacant sites of the half-Heusler structure, arising from the formation of regions of spinodally decomposed HH and FH phases with a spatial composition modulation of {approx}2 nm. Highlights: > Bulk composites from solid state transformation of half-Heusler matrix through Ni diffusion. > Formation of coherent phase boundaries between half-Heusler matrix and full-Heusler inclusion. > Alteration of thermal and electronic transports with increasing full-Heusler inclusion. > Enhanced phonon scattering at half-Heusler/ full-Heusler phase boundaries.

  8. Magnetic properties and interfacial characteristics of all-epitaxial Heusler-compound stacking structures

    NASA Astrophysics Data System (ADS)

    Yamada, S.; Honda, S.; Hirayama, J.; Kawano, M.; Santo, K.; Tanikawa, K.; Kanashima, T.; Itoh, H.; Hamaya, K.

    2016-09-01

    We study magnetic properties and interfacial characteristics of all-epitaxial D 03-Fe3Si /L 21 - Fe3 -xMnxSi /L 21-Co2FeSi Heusler-compound trilayers grown on Ge(111) by room-temperature molecular beam epitaxy. We find that the magnetization reversal processes can be intentionally designed by changing the chemical composition of the intermediate Fe3 -xMnxSi layers because of their tunable ferromagnetic-paramagnetic phase-transition temperature. From first-principles calculations, interfacial half metallicity in the Co2FeSi layer is nearly expected when the sequence of stacking layers along <111 > of the Fe2MnSi /Co2FeSi interface includes the atomic row of L 21 - or B 2 -ordered structures. We believe that Co2FeSi /Fe2MnSi /Co2FeSi trilayer systems stacked along <111 > will open a new avenue for high-performance current-perpendicular-to-plane giant magnetoresistive devices with Heusler compounds.

  9. Direct evidence for minority spin gap in the C o2MnSi Heusler compound

    NASA Astrophysics Data System (ADS)

    Andrieu, Stéphane; Neggache, Amina; Hauet, Thomas; Devolder, Thibaut; Hallal, Ali; Chshiev, Mairbek; Bataille, Alexandre M.; Le Fèvre, Patrick; Bertran, François

    2016-03-01

    Half metal magnets are of great interest in the field of spintronics because of their potential full spin polarization at the Fermi level (EF) and low magnetization damping. The high Curie temperature and the predicted 0.7 eV minority spin gap make the C o2MnSi Heusler compound very promising for applications. We investigated the half-metallic magnetic character of this compound using spin-resolved photoemission, ab initio calculation, and ferromagnetic resonance. At the surface of C o2MnSi , a gap in the minority spin channel is observed, leading to 100 % spin polarization. However, this gap is 0.3 eV below EF, and a minority spin state is observed at EF. We show that a minority spin gap at EF can nevertheless be recovered either by changing the chemical composition of the compound or by covering the surface by Mn, MnSi, or MgO. This spin-gap recovery results in extremely small damping coefficients, reaching values as low as 7 ×10-4 .

  10. Mechanisms and origins of half-metallic ferromagnetism in CrO2

    NASA Astrophysics Data System (ADS)

    Solovyev, I. V.; Kashin, I. V.; Mazurenko, V. V.

    2015-10-01

    Using a realistic low-energy model, derived from the first-principles electronic structure calculations, we investigate the behavior of interatomic exchange interactions in CrO2, which is regarded to be one of the canonical half-metallic (HM) ferromagnetics. For these purposes we employ the dynamical mean-field theory (DMFT), based on the exact diagonalization of the effective Anderson impurity Hamiltonian, which was further supplemented with the theory of infinitesimal spin rotations for the exchange interactions. In order to elucidate the relative roles played by static and dynamic electron correlations, we compare the obtained results with several static techniques, including the unrestricted Hartree-Fock (HF) approximation, static DMFT (corresponding to the infinite frequency limit for the self-energy), and optimized effective potential method for treating the correlation interactions in the random-phase approximation. Our results demonstrate that the origin of the HM ferromagnetism in CrO2 is highly nontrivial. As far as the interactions in the neighboring coordination spheres are concerned, HF and DMFT methods produce very similar results, due to the partial cancellation of ferromagnetic (FM) double-exchange and antiferromagnetic (AFM) superexchange contributions, which represent two leading terms in the (ΔΣ ̂) -1 expansion for the exchange interactions (Δ Σ ̂ being the intra-atomic spin splitting). Both contributions are weaker in the HF approximation due to, respectively, additional orbital polarization of the t2 g states and neglect of dynamic correlations. The role of higher-order terms in the (ΔΣ ̂) -1 expansion is twofold. On the one hand, they give rise to additional FM contributions to the neighboring exchange interactions, which tend to stabilize the FM state. On the other hand, they produce AFM long-range interactions, which make the FM state unstable in the single-site DMFT calculations for the minimal model, consisting of the t2 g bands

  11. David Adler Award Talk: Half-Metals, Spin Torque, and Nanorings

    NASA Astrophysics Data System (ADS)

    Chien, C. L.

    2004-03-01

    New phenomena in magnetic nanostructures, some of which have led to important technological applications in magnetoelectronics, have been realized in rapid succession in recent years. Several examples will be described in this talk. While most ferromagnetic metals are partially spin-polarized, the half-metallic ferromagnets (HMF) with only one spin band at the Fermi energy have the highest possible spin polarization of 100%. Although HMFs were theoretically predicted in 1983, they were not experimentally identified until recently using the few techniques with which the spin polarization of a metal can be determined. A spin-polarized current with its substantial angular momentum can cause spin precession and even switching in a receiving ferromagnetic entity. Aspects of the spin torque effect, as observed in continuous multilayered films as well as single-layer ferromagnetic films with a point contact, will be described. Magnetic nanorings have been proposed theoretically to alleviate problems due to the singularity at the center of a small ferromagnetic disc in the vortex state. Previous attempts on nanorings using e-beam lithography have been limited by the small number of rings of relatively large diameters ( ˜1 μm). Recently, we have developed a new lithography-less method for making arrays of a large number (10^9) of sub-100 nm nanorings, either single-layer or multilayered, with very high areal density (45 rings/μm^2). Some of the results of arrays of Co nanorings will be described. *I am very fortunate to be working with talented students and post-docs (F. Y. Yang now at Ohio State University, Y. Ji now at Argonne National Lab., G. Strijkers now at Einhoven Institute of Technology, Q. Zhu, D. L. Fan, and T. Y. Chen), some of whose results are included here. I am also indebted to G. Xiao (Brown University), J. G. Zhu (Carnegie-Mellon University), M. D. Stiles (NIST), A. Gupta (IBM), and J. M. Byers (NRL) for the privileges of collaboration, and NSF for

  12. Half metallic ferromagnetism in alkaline-earth metal nitrides XN (X=Ca, Sr and Ba): A first principles study

    NASA Astrophysics Data System (ADS)

    Palanichamy, R. Rajeswara; Priyanga, G. Sudha; Cinthia, A. Jemmy; Murugan, A.; Meenaatci, A. T. Asvini; Iyakutti, K.

    2013-11-01

    The structural, electronic, mechanical and magnetic properties of 3 alkaline-earth metal nitrides (XN: X=Ca, Sr, and Ba) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation code. At ambient pressure all the 3 nitrides are stable in the ferromagnetic state with a cubic NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic ferromagnets at normal pressure. A pressure-induced structural phase transition from NaCl (B1) to CsCl (B2) phase is observed in CaN, SrN and BaN. On further increasing the pressure, a half metallic to metallic transition is also observed in these nitrides. Ferromagnetism is quenched in all the 3 nitrides at high pressures.

  13. A new n-type half-Heusler thermoelectric material NbCoSb

    SciTech Connect

    Huang, Lihong; He, Ran; Chen, Shuo; Zhang, Hao; Dahal, Keshab; Zhou, Haiqing; Wang, Hui; Zhang, Qinyong; Ren, Zhifeng

    2015-10-15

    Highlights: • Half-Heusler alloy NbCoSb with 19 valence electron count was studied as TE material. • It is surprising that NbCoSb is n-type. • A maximum ZT of ∼0.4 is achieved at 700 °C without optimization. • It opens up a new route to develop new half-Heusler thermoelectric materials. • It is very interesting that a traditionally thought of VEC of 18 is not required. - Abstract: We surprisingly made a new n-type thermoelectric compound NbCoSb with half-Heusler (HH) structure having valence electron count of 19, different from the traditional 18, which opens up a new route to develop new half-Heusler thermoelectric materials not following the traditional valence electron count of 18. The samples are made by arc melting followed by ball milling and hot pressing. The effect of hot pressing temperature on the thermoelectric properties of NbCoSb samples has been studied. A maximum thermoelectric figure-of-merit (ZT) of ∼0.4 is achieved at 700 °C in NbCoSb sample that is hot pressed at 1000 °C. This work add a new member to HH compounds for thermoelectric applications, although the peak ZT of ∼0.4 is still lower than that of the traditional HHs. Moreover, it is very interesting to see that a traditionally thought of valence electron counts of 18 is not required.

  14. Transparent half metallic g-C4N3 nanotubes: potential multifunctional applications for spintronics and optical devices

    PubMed Central

    Hu, Tao; Hashmi, Arqum; Hong, Jisang

    2014-01-01

    Multifunctional material brings many interesting issues because of various potential device applications. Using first principles calculations, we predict that the graphitic carbon nitride (g-C4N3) nanotubes can display multifunctional properties for both spintronics and optical device applications. Very interestingly, armchair tubes (n, n) with n = 2, 3, 4, 5, 6 and (5, 0) zigzag tubes are found to be half metallic, while zigzag tubes (n, 0) with n = 4, 6 show an antiferromagnetic ground state with band gaps. However, larger zigzag tubes of (7, 0), (8, 0), and (10, 0) are turned out to be half metallic. Along with the half metallic behavior of the tubes, those tubes seem to be optically transparent in the visible range. Due to these magnetic and optical properties, we suggest that the g-C4N3 nanotubes (CNNTs) can be used for both ideal spintronics and transparent electrode materials. We also explored the stability of magnetic state and nanotube structure using ab initio molecular dynamics. The CNNTs were found to be thermally stable and the magnetic moment was robust against the structural deformation at 300 K. Overall, our theoretical prediction in one dimensional CNNTs may provide a new physics in spintronics and also in other device applications because of potential multifunctional properties. PMID:25317598

  15. Transparent half metallic g-C4N3 nanotubes: potential multifunctional applications for spintronics and optical devices

    NASA Astrophysics Data System (ADS)

    Hu, Tao; Hashmi, Arqum; Hong, Jisang

    2014-08-01

    Multifunctional material brings many interesting issues because of various potential device applications. Using first principles calculations, we predict that the graphitic carbon nitride (g-C4N3) nanotubes can display multifunctional properties for both spintronics and optical device applications. Very interestingly, armchair tubes (n, n) with n = 2, 3, 4, 5, 6 and (5, 0) zigzag tubes are found to be half metallic, while zigzag tubes (n, 0) with n = 4, 6 show an antiferromagnetic ground state with band gaps. However, larger zigzag tubes of (7, 0), (8, 0), and (10, 0) are turned out to be half metallic. Along with the half metallic behavior of the tubes, those tubes seem to be optically transparent in the visible range. Due to these magnetic and optical properties, we suggest that the g-C4N3 nanotubes (CNNTs) can be used for both ideal spintronics and transparent electrode materials. We also explored the stability of magnetic state and nanotube structure using ab initio molecular dynamics. The CNNTs were found to be thermally stable and the magnetic moment was robust against the structural deformation at 300 K. Overall, our theoretical prediction in one dimensional CNNTs may provide a new physics in spintronics and also in other device applications because of potential multifunctional properties.

  16. Transparent half metallic g-C4N3 nanotubes: potential multifunctional applications for spintronics and optical devices.

    PubMed

    Hu, Tao; Hashmi, Arqum; Hong, Jisang

    2014-08-14

    Multifunctional material brings many interesting issues because of various potential device applications. Using first principles calculations, we predict that the graphitic carbon nitride (g-C4N3) nanotubes can display multifunctional properties for both spintronics and optical device applications. Very interestingly, armchair tubes (n, n) with n = 2, 3, 4, 5, 6 and (5, 0) zigzag tubes are found to be half metallic, while zigzag tubes (n, 0) with n = 4, 6 show an antiferromagnetic ground state with band gaps. However, larger zigzag tubes of (7, 0), (8, 0), and (10, 0) are turned out to be half metallic. Along with the half metallic behavior of the tubes, those tubes seem to be optically transparent in the visible range. Due to these magnetic and optical properties, we suggest that the g-C4N3 nanotubes (CNNTs) can be used for both ideal spintronics and transparent electrode materials. We also explored the stability of magnetic state and nanotube structure using ab initio molecular dynamics. The CNNTs were found to be thermally stable and the magnetic moment was robust against the structural deformation at 300 K. Overall, our theoretical prediction in one dimensional CNNTs may provide a new physics in spintronics and also in other device applications because of potential multifunctional properties.

  17. Magnetic and electrical properties of the half-metallic ferromagnets Co2CrAl

    NASA Astrophysics Data System (ADS)

    Kourov, N. I.; Korolev, A. V.; Marchenkov, V. V.; Lukoyanov, A. V.; Belozerova, K. A.

    2013-05-01

    This paper presents the results of measurements of the magnetic and electrical properties of the ferromagnetic alloy Co2CrAl in two structural states: (i) after severe plastic deformation and (ii) after shortterm high-temperature annealing of the deformed specimens. The experiments have been performed at temperatures in the range from 2 to 900 K in magnetic fields H ≤ 50 kOe. The ferromagnetic Curie temperature T C and the paramagnetic Curie temperature Θ have been determined ( T C = 305 K and Θ = 326 K), as well as the spontaneous magnetic moment μ S and the effective magnetic moment μeff per molecule of the alloy (μ S = 1.62 μB and μ{eff/2} = 8.2 μ{B/2}). It has been shown that the magnetic crystalline anisotropy energy of the alloy is on the order of ˜5 × 105 erg/g. The specific features of the electrical properties are associated with the presence of an energy gap in the electronic spectrum near the Fermi level E F and with the change in the parameters of the energy gap as a function of the temperature.

  18. Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

    NASA Astrophysics Data System (ADS)

    Krishnaveni, S.; Sundareswari, M.; Deshmukh, P. C.; Valluri, S. R.; Roberts, Ken

    2016-05-01

    The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been investigated for their thermoelectric properties. The f electron based rare earth ternary half Heusler compound DyPdBi has its f energy levels located close to the Fermi energy level. Other research efforts have emphasized that such materials have good thermoelectric capabilities. We have explored using first principles the electronic band structure of DyPdBi by use of different exchange correlation potentials in the density functional theoretical framework. Transport coefficients that arise in the study of thermoelectric properties of DyPdBi have been calculated and illustrate its potential as an efficient thermoelectric material. Both the theoretically estimated Seebeck coefficient and the power factor agree well with the available experimental results. Our calculations illustrate that it is essential to include spin-orbit coupling in these models of f electron half Heusler materials.

  19. Ba0.4Rb0.6Mn2As2: A prototype half-metallic ferromagnet

    DOE PAGES

    Pandey, Abhishek; Johnston, D. C.

    2015-11-02

    Half-metallic ferromagnetism (FM) in single-crystal Ba0.39(1)Rb0.61(1)Mn2As2 below its Curie temperature TC = 103(2) K is reported. The magnetization M versus applied magnetic field H isotherm data at 1.8 K show complete polarization of the itinerant doped-hole magnetic moments that are introduced by substituting Rb for Ba. Here, the material exhibits extremely soft FM, with unobservably small remanent magnetization and coercive field. Surprisingly, and contrary to typical itinerant FMs, the M(H) data follow the Arrott-plot paradigm that is based on a mean-field theory of local-moment FMs. The in-plane electrical resistivity data are fitted well by an activated-T2 expression for T ≤more » TC, whereas the data sharply deviate from this model for T > TC. Hence the activated-T2 resistivity model is an excellent diagnostic for determining the onset of half-metallic FM in this compound, which in turn demonstrates the presence of a strong correlation between the electronic transport and magnetic properties of the material. Together with previous data on 40% hole-doped Ba0.6K0.4Mn2As2, these measurements establish 61%-doped Ba0.39Rb0.61Mn2As2 as a prototype for a class of half-metallic ferromagnets in which all the itinerant carriers in the material are ferromagnetic.« less

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

    NASA Astrophysics Data System (ADS)

    Jaiganesh, G.; Jaya, S. Mathi

    2014-04-01

    Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn3P2). 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 Zn3P2 may be a useful material in semiconductor spintronics.

  1. Thermodynamics of the ferromagnetic phase transition in nearly half metallic CoS2 at high pressures

    SciTech Connect

    Elkin, F. S.; Zibrov, I. P.; Novikov, A. P.; Khasanov, S. S.; Sidorov, V. A.; Petrova, A. E.; Lograsso, Thomas A.; Thompson, J. D.; Stishov, S. M.

    2013-12-06

    The volume change and heat capacity at the ferromagnetic phase transition in COS2 were measured at high pressures using X-rays generated by the Argonne synchrotron light source and by ac-calorimetry, respectively. The transition entropy, calculated on the basis of these experimental data, drops along the transition line due to quantum degradation, as required by Nernst's law. The volume change increases strongly along the transition line, which is explained by specifics of the compressibility difference of coexisting phases that results from nearly half metallic nature of the ferromagnetic phase of COS2. (C) 2013 Elsevier Ltd. All rights reserved.

  2. A new diluted magnetic semiconductor: The half-metallic ferromagnet CoTi1-xFexSb

    NASA Astrophysics Data System (ADS)

    Balke, Benjamin; Kroth, Kristian; Fecher, Gerhard H.; Felser, Claudia

    2008-04-01

    C1b compounds with 18 valence electrons are semiconducting. It will be shown that doping with electrons results in half-metallic ferromagnets, similar to the case of diluted semiconductors. CoTiSb is known to be a semiconducting C1b compound. Doping by Fe is expected to result in ferromagnetic order. It was found that Ti can be replaced by up to about 10% Fe while its crystal structure still remains C1b, which was proved by x-ray powder diffraction. Superconducting quantum interference device magnetometry revealed a magnetic moment of 0.32μB/unit cell at 5K.

  3. Giant magnetoresistance in the half-metallic double-perovskite ferrimagnet Mn2FeReO6.

    PubMed

    Li, Man-Rong; Retuerto, Maria; Deng, Zheng; Stephens, Peter W; Croft, Mark; Huang, Qingzhen; Wu, Hui; Deng, Xiaoyu; Kotliar, Gabriel; Sánchez-Benítez, Javier; Hadermann, Joke; Walker, David; Greenblatt, Martha

    2015-10-05

    The first transition-metal-only double perovskite compound, Mn(2+) 2 Fe(3+) Re(5+) O6 , with 17 unpaired d electrons displays ferrimagnetic ordering up to 520 K and a giant positive magnetoresistance of up to 220 % at 5 K and 8 T. These properties result from the ferrimagnetically coupled Fe and Re sublattice and are affected by a two-to-one magnetic-structure transition of the Mn sublattice when a magnetic field is applied. Theoretical calculations indicate that the half-metallic state can be mainly attributed to the spin polarization of the Fe and Re sites.

  4. Highly-dispersive spin gapless semiconductors in rare-earth-element contained quaternary Heusler compounds

    NASA Astrophysics Data System (ADS)

    Xu, Guizhou; You, Yurong; Gong, Yuanyuan; Liu, Er; Xu, Feng; Wang, Wenhong

    2017-03-01

    The acquisition of high mobility electrons in the zero-gap band of spin gapless semiconductors is crucial for their practical applications in spintronic devices. In this work, we propose to design a higher dispersive band by importing the rare-earth atom into the Heusler compounds. With first principles calculations, we identify several new spin gapless semiconductor candidates in the 21-electron LiMgPdSn-type quaternary Heusler alloys of (Y, La, Lu)CoCr/FeMn(Al, Ga). Densities of states for most of them reveal large band gaps in the minority spin direction, and relatively low states near the Fermi level in the majority spin. According to the electron projected band analysis, we find the import of the rare earth atom can enhance the sp component in the band across the Fermi level, which is conducive to form a linear-dispersive band that is promising to enhance the carrier mobility of spin gapless semiconductors.

  5. First-principles study of mechanical, exchange interactions and the robustness in Co2MnSi full Heusler compounds

    NASA Astrophysics Data System (ADS)

    Akriche, A.; Bouafia, H.; Hiadsi, S.; Abidri, B.; Sahli, B.; Elchikh, M.; Timaoui, M. A.; Djebour, B.

    2017-01-01

    In this work we report the results of ab-initio studies of structural, mechanical, electronic and magnetic properties of Co based Co2MnSi Heusler compound in stoichiometric composition. All of which are accurately calculated by the full-potential (FP-LMTO) program combined with the spin polarized generalized gradient approximation in the density functional formalism (DFT). The total energy calculations clearly favor the ferromagnetic ground state. The lattice parameter, elastic constants and their related parameters were also evaluated and compared to experimental and theoretical values whenever possible. In this paper, the electronic properties are treated with GGA+U approach. The magnetic exchange constants temperature has been calculated using a mean field-approximation (MFA). The half-metal to metal transition was observed around 40 GPa. Increasing pressure has no impact on the total magnetic moment or the overall shape of the band structure that indicates the robustness of the electronic structure of this system.

  6. Transition from half metal to semiconductor in Li doped g-C{sub 4}N{sub 3}

    SciTech Connect

    Hashmi, Arqum; Hu, Tao; Hong, Jisang

    2014-03-28

    We have investigated the structural and magnetic properties of Li doped graphitic carbon nitride (g-C{sub 4}N{sub 3}) using the van der Waals density functional theory. A free standing g-C{sub 4}N{sub 3} was known to show a half metallic state with buckling geometry, but this feature completely disappears in the presence of Li doping. Besides this structural modification, very interestingly, we have obtained that the Li doped g-C{sub 4}N{sub 3} shows dramatic change in its electronic structure. Both ferromagnetic and nonmagnetic states are almost degenerated in one Li atom doped system. However, the transition from half metallic state to semiconductor is observed with further increase of Li concentration and the calculated energy gap is 1.97 eV. We found that Li impurity plays as a donor element and charge transfer from the Li atom to neighboring N atoms induces a band gap. Overall, we have observed that the electronic and magnetic properties of g-C{sub 4}N{sub 3} are substantially modified by Li doping.

  7. Atomically Thin B doped g-C3N4 Nanosheets: High-Temperature Ferromagnetism and calculated Half-Metallicity

    PubMed Central

    Gao, Daqiang; Liu, Yonggang; Liu, Peitao; Si, Mingsu; Xue, Desheng

    2016-01-01

    Since the graphitic carbon nitride (g-C4N3), which can be seen as C-doped graphitic-C3N4 (g-C3N4), was reported to display ferromagnetic ground state and intrinsic half-metallicity (Du et al., PRL,108,197207,2012), it has attracted numerous research interest to tune the electronic structure and magnetic properties of g-C3N4 due to their potential applications in spintronic devices. In this paper, we reported the experimentally achieving of high temperature ferromagnetism in metal-free ultrathin g-C3N4 nanosheets by introducing of B atoms. Further, first-principles calculation results revealed that the current flow in such a system was fully spin-polarized and the magnetic moment was mainly attributed to the p orbital of N atoms in B doped g-C3N4 monolayer, giving the theoretic evidence of the ferromagnetism and half-metallicity. Our finding provided a new perspective for B doped g-C3N4 spintronic devices in future. PMID:27762348

  8. Atomically Thin B doped g-C3N4 Nanosheets: High-Temperature Ferromagnetism and calculated Half-Metallicity

    NASA Astrophysics Data System (ADS)

    Gao, Daqiang; Liu, Yonggang; Liu, Peitao; Si, Mingsu; Xue, Desheng

    2016-10-01

    Since the graphitic carbon nitride (g-C4N3), which can be seen as C-doped graphitic-C3N4 (g-C3N4), was reported to display ferromagnetic ground state and intrinsic half-metallicity (Du et al., PRL,108,197207,2012), it has attracted numerous research interest to tune the electronic structure and magnetic properties of g-C3N4 due to their potential applications in spintronic devices. In this paper, we reported the experimentally achieving of high temperature ferromagnetism in metal-free ultrathin g-C3N4 nanosheets by introducing of B atoms. Further, first-principles calculation results revealed that the current flow in such a system was fully spin-polarized and the magnetic moment was mainly attributed to the p orbital of N atoms in B doped g-C3N4 monolayer, giving the theoretic evidence of the ferromagnetism and half-metallicity. Our finding provided a new perspective for B doped g-C3N4 spintronic devices in future.

  9. Atomically Thin B doped g-C3N4 Nanosheets: High-Temperature Ferromagnetism and calculated Half-Metallicity.

    PubMed

    Gao, Daqiang; Liu, Yonggang; Liu, Peitao; Si, Mingsu; Xue, Desheng

    2016-10-20

    Since the graphitic carbon nitride (g-C4N3), which can be seen as C-doped graphitic-C3N4 (g-C3N4), was reported to display ferromagnetic ground state and intrinsic half-metallicity (Du et al., PRL,108,197207,2012), it has attracted numerous research interest to tune the electronic structure and magnetic properties of g-C3N4 due to their potential applications in spintronic devices. In this paper, we reported the experimentally achieving of high temperature ferromagnetism in metal-free ultrathin g-C3N4 nanosheets by introducing of B atoms. Further, first-principles calculation results revealed that the current flow in such a system was fully spin-polarized and the magnetic moment was mainly attributed to the p orbital of N atoms in B doped g-C3N4 monolayer, giving the theoretic evidence of the ferromagnetism and half-metallicity. Our finding provided a new perspective for B doped g-C3N4 spintronic devices in future.

  10. Electronic structures of non-half-metallic antiferromagnetic double perovskites ALaVMoO6 (A = Ca, Sr, and Ba)

    NASA Astrophysics Data System (ADS)

    Kim, I. G.; Park, M. S.

    2005-03-01

    Recently, double perovskites ALaVMoO6 (A= Ca and Sr) of the Fm3m space group were proposed experimentally to be half-metallic antiferromagnets.ootnotetextUehara, Yamada, and Kimishima, Solid St. Commun. 129, 385 (2004). The electronic structures and magnetism of the double perovskites ALaVMoO6 (A= Ca, Sr, and Ba) were determined within the generalized gradient approximation to density functional theory using the all-electron full-potential linearized augmented plane wave (FLAPW) method.ootnotetextWimmer, Krakauer, Weinert, and Freeman, PRB 24, 864 (1981). The A= Ca case shows metallic ferrimagnetism as the most stable phase, with magnetic moments of 1.15;μB for V and -0.53;μB for Mo, whereas the Sr and Ba cases are calculated to be almost non-magnetic metals. Comparing the calculated density of states, we find that the heavier A implies stronger hybridization between the divalent atom sp states and the transition metal atom d states. The stronger sp-d hybridization is considered to be responsible for the suppression of magnetism for the Sr and Ba cases. These results, at least for the Fm3m space group, are in contrast with the recent experimental result proposing half-metallic antiferromagnetism for A= Ca and Sr.

  11. Magnetic Compton scattering study of Ni2+xMn1-xGa ferromagnetic shape-memory alloys

    NASA Astrophysics Data System (ADS)

    Ahuja, B. L.; Sharma, B. K.; Mathur, S.; Heda, N. L.; Itou, M.; Andrejczuk, A.; Sakurai, Y.; Chakrabarti, Aparna; Banik, S.; Awasthi, A. M.; Barman, S. R.

    2007-04-01

    In this paper, we report the spin-polarized momentum densities of Ni2+xMn1-xGa ( x=0.03 , 0.26, and 0.35) Heusler alloys at various temperatures and magnetic fields using magnetic Compton scattering technique. Magnetization studies are also performed for comparison. It is seen that the variation of magnetic effect (ratio of magnetic to charge intensities) is consistent with the martensitic transition, as shown by the differential scanning calorimetry data. The magnetic Compton profiles have been analyzed mainly in terms of the contributions from the 3d electrons of Mn to determine their role in the formation of total spin moment. The full potential linearized augmented plane-wave method has been used to calculate the spin-polarized energy bands and the spin moments of Ni2MnGa and Ni2.25Mn0.75Ga . Ni2MnGa exhibits half metallicity along certain high-symmetry directions of the Brillouin zone. For Ni2MnGa , the total and Mn local moments obtained from Compton scattering are in excellent agreement with theory.

  12. Influence of thickness-dependent structural evolution on ultrafast magnetization dynamics in C o2F e0.4M n0.6Si Heusler alloy thin films

    NASA Astrophysics Data System (ADS)

    Pan, Santanu; Mondal, Sucheta; Seki, Takeshi; Takanashi, Koki; Barman, Anjan

    2016-11-01

    We experimentally investigate thickness (t )-dependent evolution of structural and magnetic properties in C o2F e0.4M n0.6Si (CFMS) thin films and correlate them with ultrafast demagnetization time (τd) and relaxation time (τ1) as well as the Gilbert damping coefficient (α ). Structural ordering and magnetic parameters, including α , exhibit a nonmonotonic variation with increasing t . A remarkably low value of α of 0.009 is obtained for the CFMS film with t =20 nm without any buffer layers, which helps to avoid possible diffusion of the buffer layer into CFMS. Highest saturation magnetization, lowest coercivity, and the α value imply CFMS film with t =20 nm is most suitable for integrated spintronics devices, viz. low-current switched spin transfer torque, and magnetic tunnel junction with a high tunnel magnetoresistance ratio at room temperature. Despite the presence of strain, a lower degree of chemical ordering in the low-t regime, and increased defect density in the high-t regime, we obtained a reasonably low value of damping. In addition to the intrinsic fourfold magnetocrystalline anisotropy, an induced uniaxial anisotropy is found, which also varies nonmonotonically with t . Finally, unique band structure controlled demagnetization and fast relaxation in half-metallic CFMS is correlated to α .

  13. Spin-gapless and half-metallic ferromagnetism in potassium and calcium δ-doped GaN digital magnetic heterostructures for possible spintronic applications: insights from first principles

    NASA Astrophysics Data System (ADS)

    Du, Jiangtao; Dong, Shengjie; Zhou, Baozeng; Zhao, Hui; Feng, Liefeng

    2017-04-01

    The reports previously issued predominantly paid attention to the d-block magnetic elements δ-doped digital magnetic materials. In this work, GaN δ-doped with non-magnetic main group s-block elements K and Ca as digital magnetic heterostructures were purposed and explored theoretically. We found that K- and Ca-embedded GaN digital alloys exhibit spin-gapless and half-metallic ferromagnetic characteristics, respectively. All compounds obey the Slater-Pauling rule with diverse electronic and magnetic properties. For these digital ferromagnetic heterostructures, spin polarization occurs in nitrogen within a confined space around the δ-doped layer, demonstrating a hole-mediated two-dimensional magnetic phenomenon.

  14. Calculated magneto-optical Kerr spectra of the half-Heusler compounds AuMnX (X = In, Sn, Sb).

    PubMed

    Amft, M; Oppeneer, P M

    2007-08-08

    The ferromagnetic ground states of the half-Heusler compounds AuMnX (X = In, Sn, Sb) have been calculated in the framework of the local spin-density approximation (LSDA) to density functional theory (DFT). AuMnSn is computed to be a half-metallic ferromagnet, whereas AuMnIn and AuMnSb are not half-metallic, due to their different band filling. The computed relativistic electronic structures served as inputs to calculate the magneto-optical Kerr rotations and ellipticities for all three materials. In the case of AuMnSn the largest, zero-temperature, polar Kerr rotation has been found to be -0.45° at about 1 eV photon energy. The computed MOKE spectra of AuMnSn are in qualitative agreement with recent experiments. The largest Kerr rotations of AuMnIn and AuMnSb have been calculated to be +0.64° at 4.3 eV and -0.85° at 0.9 eV, respectively.

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

    NASA Astrophysics Data System (ADS)

    Li, Peng; Xia, Chuan; Zhang, Qiang; Guo, Zaibing; Cui, Wenyao; Bai, Haili; Alshareef, Husam N.; Zhang, Xi-xiang

    2015-06-01

    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.

  16. Quantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State

    NASA Astrophysics Data System (ADS)

    Xiao, Chong; Zhang, Jiajia; Xu, Jie; Tong, Wei; Cao, Boxiao; Li, Kun; Pan, Bicai; Su, Haibin; Xie, Yi

    2012-10-01

    Quantum tunneling of magnetization (QTMs), stemming from their importance for understanding materials with unconventional properties, has continued to attract widespread theoretical and experimental attention. However, the observation of QTMs in the most promising candidates of molecular magnets and few iron-based compounds is limited to very low temperature. Herein, we first highlight a simple system, ultrasmall half-metallic V3O4 quantum dots, as a promising candidate for the investigation of QTMs at high temperature. The quantum superparamagnetic state (QSP) as a high temperature signature of QTMs is observed at 16 K, which is beyond absolute zero temperature and much higher than that of conventional iron-based compounds due to the stronger spin-orbital coupling of V3+ ions bringing high anisotropy energy. It is undoubtedly that this ultrasmall quantum dots, V3O4, offers not only a promising candidate for theoretical understanding of QTMs but also a very exciting possibility for computers using mesoscopic magnets.

  17. Possible half metallic antiferromagnet in a hole-doped perovskite cuprate predicted by first-principles calculations.

    PubMed

    Nie, Yung-mau; Hu, Xiao

    2008-03-21

    We formulate a scheme to realize a half metallic antiferromagnet (HMAFM), a material conductive in only one spin channel while exhibiting zero macroscopic magnetism, by doping carrier into a class of cuprates. The working rationale is exhibited as taking advantage of Hubbard repulsion of d electrons of Cu atoms and the charge-transfer effect from the associated O ligand to fully polarize the spin of a doped carrier. Specifically, doping one hole into the insulating ferrimagnet Sr8CaRe3Cu4O24 by replacing one of the eight Sr atoms by one Rb atom is predicted to achieve a HMAFM, presumably with room-temperature operation. Since the working rationale is the strong correlations of electrons commonly encountered in cuprates, it is expected that the present findings can shed light on a new way to develop a HMAFM.

  18. Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study

    NASA Astrophysics Data System (ADS)

    Gao, G. Y.; Yao, K. L.; Song, M. H.; Liu, Z. L.

    2011-11-01

    First-principles full-potential linearized augmented plane-wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 μ B per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 Å.

  19. Biphasic thermoelectric materials derived from the half-Heusler/full-Heusler system Ti-Ni-Sn

    NASA Astrophysics Data System (ADS)

    Douglas, Jason Everett

    Among the possible avenues for increasing the efficiency of global energy usage, thermoelectrics are an exciting, solid-state option. Thermoelectric materials, which convert an internal temperature gradient into a voltage and vice versa, have found applications in refrigeration as well as power generation from waste heat. TiNiSn, a semiconductor of the half-Heusler (hH) crystal structure, is of particular interest due to its very favorable electronic transport properties, conductivity (sigma) and Seebeck coefficient ( S), at relevant temperature regimes (between 600 K and 900 K). Unfortunately, its overall efficiency is hampered by a comparatively high thermal conductivity (kappa). In the design of thermoelectric materials, a number of approaches have been taken to increase the thermoelectric figure of merit, ZT = ( S2sigma/kappa)T, where T is temperature. In this work we examine how microstructure can be used to alter these thermoelectric propertiesin a biphasic Ti-Ni-Sn materials containing full-Heusler (fH) TiNi2Sn embedded within hH thermoelectric TiNiSn. We explored a wide range of Ni compositions in TiNi1+xSn--from stoichiometric TiNiSn to high Heusler volume fraction, TiNi1.25Sn--materials prepared by levitation induction melting followed by annealing. Phase distributions and microstructure were characterized using synchrotron x-ray diffraction and optical and electron microscopy. In a sample of the nominal composition TiNi1.15Sn, a significant decrease in thermal conductivity (about 30%) is observed for the biphasic material despite the metallic second-phase particles existing at the micrometer scale; a 50% increase in the electrical conductivity is also measured. These result in a maximum figure of merit, ZT, of 0.44 at 800 K, which is 25% greater than is observed for the x = 0 sample. Density functional theory calculations using hybrid functionals were performed to determine band alignments between the half- and full-Heusler compounds, as well as

  20. Surface half-metallicity of CrS thin films and perfect spin filtering and spin diode effects of CrS/ZnSe heterostructure

    SciTech Connect

    Gao, G. Y. Yao, K. L.

    2014-11-03

    Recently, ferromagnetic zinc-blende Mn{sub 1−x}Cr{sub x}S thin films (above x = 0.5) were fabricated experimentally on ZnSe substrate, which confirmed the previous theoretical prediction of half-metallic ferromagnetism in zinc-blende CrS. Here, we theoretically reveal that both Cr- and S-terminated (001) surfaces of the CrS thin films retain the half-metallicity. The CrS/ZnSe(001) heterogeneous junction exhibits excellent spin filtering and spin diode effects, which are explained by the calculated band structure and transmission spectra. The perfect spin transport properties indicate the potential applications of half-metallic CrS in spintronic devices. All computational results are obtained by using the density functional theory combined with nonequilibrium Green's function.

  1. A Landau-Ginzburg Description of Sb Overlayers

    DTIC Science & Technology

    2001-04-01

    Heusler alloy NiMnSb is investigated in terms of the Landau-Ginzburg approach. The half -metallic semi- Heusler alloy NiMnSb acts as a ferromagnetic...NiMnSb layers covered by Sb overlayers. NiMnSb is a halfmetallic semi- Heusler alloy crystallizing in the cubic Cib structure. It may be considered as a...derivate of the parent Heusler alloy Ni2 MnSb and has a I band gap of less than about 0.5 eV [1]. Antimony is a semimetal characterized by a very small

  2. Half-metallicity and stability of the rock salt BaC and SrC (111) surfaces: A density functional study

    SciTech Connect

    Tabatabaeifar, A. H.; Davatolhagh, S. Foroughpour, M.

    2013-12-07

    The electronic structure and magnetic properties of relaxed (111) surfaces of the alkaline-earth monocarbides BaC and SrC in the stable rock salt structure, 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 the C-terminated (111) surfaces retain the bulk half-metallic property in both BaC and SrC. The half-metallicity of the C-terminated BaC surface is found to be more robust compared to the bulk BaC due to the larger half-metallic energy gap. In contrast, the half-metallic energy gap of the C-terminated SrC surface is found to be smaller than that of the bulk. The Ba-terminated surface of BaC and the Sr-terminated surface of SrC, however, lose their bulk half-metallicity due to the formation of surface states in the majority spin band gap. The calculations also show that the atomic magnetic moments at the half-metallic C-terminated surfaces in both BaC and SrC increase considerably with respect to the corresponding bulk values, which is explained in terms of an increase in the number of unpaired 2p electrons of the carbon atom at the surface. We also discuss the stability of the surfaces via the calculated bulk formation energies. The bulk formation energies for both BaC and SrC in the rock salt structure are found to be positive, which indicate that the surfaces are not stable at normal pressure and temperature conditions, and non-equilibrium growth techniques may be required for the realization of BaC and SrC thin films.

  3. Atomic origin of the spin-polarization of the Co2FeAl Heusler compound

    NASA Astrophysics Data System (ADS)

    Liang, Jaw-Yeu; Lam, Tu-Ngoc; Lin, Yan-Cheng; Chang, Shu-Jui; Lin, Hong-Ji; Tseng, Yuan-Chieh

    2016-02-01

    Using synchrotron x-ray techniques, we studied the Co2FeAl spin-polarization state that generates the half-metallicity of the compound during an A2 (low-spin)  →  B2 (high-spin) phase transition. Given the advantage of element specificity of x-ray techniques, we could fingerprint the structural and magnetic cross-reactions between Co and Fe within a complex Co2FeAl structure deposited on a MgO (0 0 1) substrate. X-ray diffraction and extended x-ray absorption fine structure investigations determined that the Co atoms preferably populate the (1/4,1/4,1/4) and (3/4,3/4,3/4) sites during the development of the B2 phase. X-ray magnetic spectroscopy showed that although the two magnetic elements were ferromagnetically coupled, they interacted in a competing manner via a charge-transfer effect, which enhanced Co spin polarization at the expense of Fe spin polarization during the phase transition. This means that the spin-polarization of Co2FeAl was electronically dominated by Fe in A2 whereas the charge transfer turned the dominance to Co upon B2 formation. Helicity-dependent x-ray absorption spectra also revealed that only the minority state of Co/Fe was involved in the charge-transfer effect whereas the majority state was independent of it. Despite an overall increase of Co2FeAl magnetization, the charge-transfer effect created an undesired trade-off during the Co-Fe exchange interactions, because of the presence of twice as many X sites (Co) as Y sites (Fe) in the Heusler X 2 YZ formula. This suggests that the spin-polarization of Co2FeAl is unfortunately regulated by compromising the enhanced X (Co) sites and the suppressed Y (Fe) sites, irrespective of the development of the previously known high-spin-polarization phase of B2. This finding provides a possible cause for the limited half-metallicity of Co2FeAl discovered recently. Electronic tuning between the X and Y sites is necessary to further increase the spin-polarization, and likely the half-metallicity

  4. Hyperfine Fields at 51V in Heusler Alloys Co2T1-xVxGa (T{=}Ti, Cr, Mn, Fe) and Estimation of Magnetic Moments of the Constituent Atoms

    NASA Astrophysics Data System (ADS)

    Kawakami, Masayuki; Nagahama, Masatoshi; Satohira, Shin-ichi

    1990-12-01

    The hyperfine fields Hhf in the ferromagnetic alloys Co2T1-xVxGa (T{=}Ti, Cr, Mn, Fe) were measured by NMR spin-echo technique at 4.2 K as a function of x. Hhf(V) on V impurity at b sites (x≃0) was determined to be -41, -40± 2, -15 and -38± 3 kOe for T{=}Ti, Cr, Mn and Fe, respectively. We estimated from these values, assuming V to be non magnetic, the magnetic moments of the atoms in Co2CrGa and Co2FeGa with the use of the measured saturation moments. It was found that for the two alloys the same moments were obtained also from Hhf(Mn) on Mn impurity instead of V by assuming that the magnetic moment of Mn impurity in these alloys is the same as the Mn moment in Co2MnGa. The estimated moments of Cr and Fe were found to be consistent with Hhf(Co).

  5. Realizing semiconductor-half-metal transition in zigzag graphene nanoribbons supported on hybrid fluorographene-graphane nanoribbons.

    PubMed

    Tang, Shaobin; Cao, Xinrui

    2014-11-14

    Hydrogenation and fluorination provide promising applications for tuning the properties of graphene-based nanomaterials. Using first-principles calculations, we investigate the electronic and magnetic properties of zigzag graphene nanoribbons (ZGNRs) supported on hydrogenated and fluorinated ZGNRs. Our results indicate that the support of zigzag graphane nanoribbon with its full width has less impact on the electronic and magnetic properties of ZGNRs, whereas the ZGNRs supported on fluorographene nanoribbons can be tuned to metal with almost degenerated ferro- and anti-ferromagnetic states due to the intrinsic polarization of substrate. The ZGNRs supported on zigzag hybrid fluorographene-graphane nanoribbons are spin-polarized half-semiconductors with distinct band gaps for spin-up and spin-down channels. Interestingly, in the absence of an external electric field, the spin-polarized band gaps of supported ZGNRs can be well modulated in the opposite direction by changing the ratio of fluorination to hydrogenation concentration in hybrid substrates. Furthermore, the ZGNRs supported on hybrid nanoribbons exhibit the half-semiconducting to half-metallic behavior transition as the interlayer spacing is gradually reduced, which is realized more easily for the hybrid support with a relatively wide fluorographene moiety compared to its narrow counterpart. Present results provide a novel way for designing substrate-supported graphene spintronic devices.

  6. Half-metallic ferromagnetism in Mn-doped zigzag AlN nanoribbon from first-principles

    NASA Astrophysics Data System (ADS)

    Aghili, S.; Beiranvand, R.; Elahi, S. M.; Abolhasani, M. R.

    2016-12-01

    Based on first-principles calculations, we investigate the effect of Mn impurity on the electronic and magnetic properties of H-terminated zigzag AlN nanoribbons (ZAlNNRs), using the band structure results obtained through the full potential linearized augmented plane wave method within the density functional theory. The calculated results show that the H-terminated ZAlNNR is semiconducting and non magnetic material with a direct band gap of about 2.78 eV. Density of state analyses shows that the top of the valence band is mainly contributed by N atoms, while just beside the conduction band the whole DOS is mainly contributed by Al atoms. The main result is a transition from non-magnetic semiconducting character to half-metallic features upon doping. The Mn-doped ZAlNNR shows complete (100%) spin polarization at the Fermi level and the charge transport is totally originated from Manganese spin up electrons in the nanoribbon. These results propose potential application for the development of AlN nanoribbon-based in magneto-electronic devices.

  7. Half-metallicity of a kagome spin lattice: the case of a manganese bis-dithiolene monolayer.

    PubMed

    Zhao, Mingwen; Wang, Aizhu; Zhang, Xiaoming

    2013-11-07

    The spin ordering in kagome lattices has long been studied in the search for real materials with a spin-liquid ground state. The synthesis of a nickel bis-dichiolene complex (Ni3C12S12) nanosheet (T. Kambe et al., J. Am. Chem. Soc., 2013, 135, 2462) paved a way for realizing real two-dimensional kagome lattices. Using first-principles calculations, we predicted that a ferromagnetic kagome spin lattice with S = 3/2 on lattice vertices can be achieved in an Mn3C12S12 monolayer formed by substituting Ni with Mn atoms in nonmagnetic Ni3C12S12. Monte Carlo simulations on the basis of the Ising model suggest that it has a Curie temperature of about 212 K. A ferromagnetic Mn3C12S12 monolayer is half metallic with high carrier mobility in one spin channel and a band gap of 1.54 eV in another spin channel, which is quite promising for spintronic device applications. Additionally, a small band gap opens up at the Dirac point of the kagome bands due to the spin-orbital coupling effects, which may be implementable for achieving a quantum anomalous Hall effect.

  8. Realization of spin gapless semiconductors: the Heusler compound Mn2CoAl.

    PubMed

    Ouardi, Siham; Fecher, Gerhard H; Felser, Claudia; Kübler, Jürgen

    2013-03-08

    Recent studies have reported an interesting class of semiconductor materials that bridge the gap between semiconductors and half-metallic ferromagnets. These materials, called spin gapless semiconductors, exhibit a band gap in one of the spin channels and a zero band gap in the other and thus allow for tunable spin transport. Here, we report the first experimental verification of the spin gapless magnetic semiconductor Mn(2)CoAl, an inverse Heusler compound with a Curie temperature of 720 K and a magnetic moment of 2 μ(B). Below 300 K, the compound exhibits nearly temperature-independent conductivity, very low, temperature-independent carrier concentration, and a vanishing Seebeck coefficient. The anomalous Hall effect is comparatively low, which is explained by the symmetry properties of the Berry curvature. Mn(2) CoAl is not only suitable material for room temperature semiconductor spintronics, the robust spin polarization of the spin gapless semiconductors makes it very promising material for spintronics in general.

  9. Ferrimagnetism and disorder of epitaxial Mn2-xCoxVAl Heusler compound thin films

    SciTech Connect

    Meinert, Markus; Schmalhorst, Jan-Michael; Reiss, Gunter; Arenholz, Elke

    2011-01-29

    The quaternary full Heusler compound Mn{sub 2-x}Co{sub x}VAl with x = 1 is predicted to be a half-metallic antiferromagnet. Thin films of the quaternary compounds with x = 0-2 were prepared by dc and RF magnetron co-sputtering on heated MgO (0 0 1) substrates. The magnetic structure was examined by x-ray magnetic circular dichroism and the chemical disorder was characterized by x-ray diffraction. Ferrimagnetic coupling of V to Mn was observed for Mn{sub 2}VAl (x = 0). For x = 0.5, we also found ferrimagnetic order with V and Co antiparallel to Mn. The observed reduced magnetic moments are interpreted with the help of band structure calculations in the coherent potential approximation. Mn{sub 2}VAl is very sensitive to disorder involving Mn, because nearest-neighbour Mn atoms couple antiferromagnetically. Co{sub 2}VAl has B2 order and has reduced magnetization. In the cases with x {ge} 0.9 conventional ferromagnetism was observed, closely related to the atomic disorder in these compounds.

  10. Ab-initio study of half-metallic ferromagnetism in Co/Ni substituted Li2X (X=S, Se, Te) compounds

    NASA Astrophysics Data System (ADS)

    Jaiganesh, G.; Jaya, S. Mathi

    2016-11-01

    Electronic structure and half-metallic ferromagnetism of Co/Ni substituted Li2X (X=S, Se, Te) have been studied using the ab-initio method. Appropriately constructed supercells along with the full structural optimization of these cells are used for studying the effect of one and two Co/Ni ions substitution on the magnetism and electronic properties of these compounds. Our results reveal that the Co/Ni ions can induce ferromagnetic ground state in these compounds. Both one and two Co/Ni ions substituted Li2X (X=S, Se, Te) exhibit half-metallic behavior (except for Co substituted Te systems), thereby exhibiting 100% spin polarization. We further observed that the electron correlation effects on these materials do not affect the half-metallic ferromagnetism of these compounds. Curie temperature (Tc) of these compounds is also estimated. The Co/Ni substituted Li2X (X=S, Se, Te) compounds are thus an interesting class of half-metallic materials that deserve further studies.

  11. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: First Principles Study of Half Metallic Properties of VSb Surface and VSb/GaSb (001) Interface

    NASA Astrophysics Data System (ADS)

    Boochani, A.; Abolhasani, M. R.; Ghoranneviss, M.; Elahi, M.

    2010-07-01

    The structural, electronic, and magnetic properties of VSb in zincblende, and NiAs phases, VSb (001) film surfaces and its interfaces with GaSb (001) have been investigated within the framework of the density functional theory using the FPLAPW+lo approach. The NiAs structure is more stable than the ZB phase, ZB VSb is found to a half-metallic ferromagnetic. The V-terminated surfaces retain the half-metallic character, while the half-metallicity is destroyed for Sb-terminated surfaces due to surface states, which originate from p electrons. The phase diagram obtained through the ab-initio atomistic thermodynamics shows that the formation energy of ZB VSb is about 0.1 Ryd. The half-metallicity character is also preserved at VSb/GaSb (001) interface. The conduction band minimum (CBM) of VSb in the minority spin case lies about 0.47 eV above that of GaSb, suggesting that the majority spin can be injected into GaSb without being flipped to the conduction bands of the minority spin.

  12. Ultralow Thermal Conductivity in Full Heusler Semiconductors.

    PubMed

    He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S Shahab; Hegde, Vinay I; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

    2016-07-22

    Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

  13. Ultralow Thermal Conductivity in Full Heusler Semiconductors

    NASA Astrophysics Data System (ADS)

    He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S. Shahab; Hegde, Vinay I.; Hao, Shiqiang; Goedecker, Stefan; OzoliĆš, Vidvuds; Wolverton, Chris

    2016-07-01

    Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X2Y Z , X =Ca , Sr, and Ba; Y =Au and Hg; Z =Sn , Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κL close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

  14. Electronic, magnetic and Fermi properties investigates on quaternary Heusler NiCoCrAl, NiCoCrGa and NiFeCrGa

    NASA Astrophysics Data System (ADS)

    Wei, Xiao-Ping; Zhang, Ya-Ling; Chu, Yan-Dong; Sun, Xiao-Wei; Sun, Ting; Guo, Peng; Deng, Jian-Bo

    2015-07-01

    Using the full-potential local-orbital minimum-basis method within the framework of density functional theory, we study the electronic, magnetic and Fermi properties of three quaternary Heusler compounds: NiCoCrAl, NiCoCrGa and NiFeCrGa. Results identify that these compounds are half-metallic ferromagnets with integer spin magnetic moment, and their spin moments follow the Slater-Pauling rule. Accordingly, the origin of gap and magnetic moment are also discussed. In addition, the Fermi surface is further plotted to explore the behavior of electronic states in the vicinity of Fermi level for these compounds. Finally, we argue the influence of tetragonal deformation on electronic and magnetic properties. Meanwhile, the possible L21 disorder is also discussed for NiCoCrAl and NiCoCrGa.

  15. Half-Heusler semiconductors as piezoelectrics.

    PubMed

    Roy, Anindya; Bennett, Joseph W; Rabe, Karin M; Vanderbilt, David

    2012-07-20

    We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experimental realization and characterization of high-performance materials in this class that may be suitable for practical applications.

  16. Investigations on the electronic transport and piezoresistivity properties of Ni{sub 2−X}Mn{sub 1+X}Ga (X = 0 and 0.15) Heusler alloys under hydrostatic pressure

    SciTech Connect

    Devarajan, U.; Kalai Selvan, G.; Sivaprakash, P.; Arumugam, S.; Singh, Sanjay; Esakki Muthu, S.; Roy Barman, S.

    2014-12-22

    The resisitivity of Ni{sub 2−X}Mn{sub 1+X}Ga (X = 0 and 0.15) magnetic shape memory alloys has been investigated as a function of temperature (4–300 K) and hydrostatic pressure up to 30 kilobars. The resistivity is suppressed (X = 0) and enhanced (X = 0.15) with increasing pressure. A change in piezoresistivity with respect to pressure and temperature is observed. The negative and positive piezoresistivity increases with pressure for both the alloys. The residual resistivity and electron-electron scattering factor as a function of pressure reveal that for Ni{sub 2}MnGa the electron-electron scattering is predominant, while the X = 0.15 specimen is dominated by the electron-magnon scattering. The value of electron-electron scattering factor is positive for both the samples, and it is decreasing (negative trend) for Ni{sub 2}MnGa and increasing (positive trend) for X = 0.15 with pressure. The martensite transition temperature is found to be increased with the application of external pressure for both samples.

  17. Artificially engineered Heusler ferrimagnetic superlattice exhibiting perpendicular magnetic anisotropy

    NASA Astrophysics Data System (ADS)

    Ma, Q. L.; Zhang, X. M.; Miyazaki, T.; Mizukami, S.

    2015-01-01

    To extend density limits in magnetic recording industry, two separate strategies were developed to build the storage bit in last decade, introduction of perpendicular magnetic anisotropy (PMA) and adoption of ferrimagnetism/antiferromagnetism. Meanwhile, these properties significantly improve device performance, such as reducing spin-transfer torque energy consumption and decreasing signal-amplitude-loss. However, materials combining PMA and antiferromagnetism rather than transition-metal/rare-earth system were rarely developed. Here, we develop a new type of ferrimagnetic superlattice exhibiting PMA based on abundant Heusler alloy families. The superlattice is formed by [MnGa/Co2FeAl] unit with their magnetizations antiparallel aligned. The effective anisotropy (Kueff) over 6 Merg/cm3 is obtained, and the SL can be easily built on various substrates with flexible lattice constants. The coercive force, saturation magnetization and Kueff of SLs are highly controllable by varying the thickness of MnGa and Co2FeAl layers. The SLs will supply a new choice for magnetic recording and spintronics memory application such as magnetic random access memory.

  18. Artificially engineered Heusler ferrimagnetic superlattice exhibiting perpendicular magnetic anisotropy

    PubMed Central

    Ma, Q. L.; Zhang, X. M.; Miyazaki, T.; Mizukami, S.

    2015-01-01

    To extend density limits in magnetic recording industry, two separate strategies were developed to build the storage bit in last decade, introduction of perpendicular magnetic anisotropy (PMA) and adoption of ferrimagnetism/antiferromagnetism. Meanwhile, these properties significantly improve device performance, such as reducing spin-transfer torque energy consumption and decreasing signal-amplitude-loss. However, materials combining PMA and antiferromagnetism rather than transition-metal/rare-earth system were rarely developed. Here, we develop a new type of ferrimagnetic superlattice exhibiting PMA based on abundant Heusler alloy families. The superlattice is formed by [MnGa/Co2FeAl] unit with their magnetizations antiparallel aligned. The effective anisotropy (Kueff) over 6 Merg/cm3 is obtained, and the SL can be easily built on various substrates with flexible lattice constants. The coercive force, saturation magnetization and Kueff of SLs are highly controllable by varying the thickness of MnGa and Co2FeAl layers. The SLs will supply a new choice for magnetic recording and spintronics memory application such as magnetic random access memory. PMID:25597496

  19. Artificially engineered Heusler ferrimagnetic superlattice exhibiting perpendicular magnetic anisotropy.

    PubMed

    Ma, Q L; Zhang, X M; Miyazaki, T; Mizukami, S

    2015-01-19

    To extend density limits in magnetic recording industry, two separate strategies were developed to build the storage bit in last decade, introduction of perpendicular magnetic anisotropy (PMA) and adoption of ferrimagnetism/antiferromagnetism. Meanwhile, these properties significantly improve device performance, such as reducing spin-transfer torque energy consumption and decreasing signal-amplitude-loss. However, materials combining PMA and antiferromagnetism rather than transition-metal/rare-earth system were rarely developed. Here, we develop a new type of ferrimagnetic superlattice exhibiting PMA based on abundant Heusler alloy families. The superlattice is formed by [MnGa/Co2FeAl] unit with their magnetizations antiparallel aligned. The effective anisotropy (K(u)(eff)) over 6 Merg/cm(3) is obtained, and the SL can be easily built on various substrates with flexible lattice constants. The coercive force, saturation magnetization and K(u)(eff) of SLs are highly controllable by varying the thickness of MnGa and Co2FeAl layers. The SLs will supply a new choice for magnetic recording and spintronics memory application such as magnetic random access memory.

  20. Electronic and magnetic properties of X2YZ and XYZ Heusler compounds: a comparative study of density functional theory with different exchange-correlation potentials

    NASA Astrophysics Data System (ADS)

    Rai, D. P.; Sandeep; Shankar, A.; Pradhan Sakhya, Anup; Sinha, T. P.; Khenata, R.; Ghimire, M. P.; Thapa, R. K.

    2016-07-01

    The electronic and magnetic properties of Heusler compounds X2YZ and XYZ (X = Co, Ni, Pt, Fe; Y = Mn, Cr, Vi; Z = Al, Sb, Ga) are investigated by using the density functional theory with generalized gradient approximation (GGA), GGA plus U (LSDA+U), and modified Becke-Johnson (mBJ) exchange potential. It is found that the half-metallic gaps are generally widened reasonably by LSDA+U and mBJ as compared to the conventional GGA. For the Co-based Heusler compounds the inclusion of U in GGA leads to a larger minority band gap while it is destroyed for Fe2VAl and NiMnSb. The magnetic properties of Co2VSi and Co2VSn are well defined within LSDA+U and mBJ with an exact integer value of magnetic moment. The band gaps of Fe2VAl and CoMnSb given by mBJ are in good agreement with the available experimental data of x-ray absorption spectroscopy. Except for the reasonably larger band gap, the mBJ band structure is almost same as that of GGA but is remarkably different from that of LSDA+U.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Spin-polarized current effects in disordered La0.7Ba0.3MnO3 half-metal thin films

    NASA Astrophysics Data System (ADS)

    Barone, C.; Aruta, C.; Galdi, A.; Orgiani, P.; Quaranta, O.; Maritato, L.; Pagano, S.

    2010-06-01

    We have investigated by means of noise spectroscopy the transport properties of half-metal La0.7Ba0.3MnO3 (LBMO) thin films deposited on MgO substrates. A reduced metal-insulator transition temperature and a peculiar noise behaviour are observed in the films grown on MgO substrates, when compared with similar films grown on SrTiO3 substrates. In particular, a large increase in noise is observed below the metal-insulator transition temperature, associated with a current induced reduction in the excess noise level. This finding is explained in terms of the spin torque effect between regions with depressed Curie temperatures among the ferromagnetic metallic domains. The proposed theoretical model, taking into account the half-metal character of manganites, describes well the experimental data.

  3. Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists?

    PubMed

    Deleuze, Michael S; Huzak, Matija; Hajgató, Balázs

    2013-07-01

    In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and insulating nature for the electrons of opposite spin, which has been recently predicted from so-called first-principle calculations employing Density Functional Theory. It is mathematically demonstrated and computationally verified that, within the framework of non-relativistic and time-independent quantum mechanics, like the size-extensive spin-contamination to which it relates, half-metallicity is nothing else than a methodological artefact, due to a too approximate treatment of electron correlation in the electronic ground state.

  4. Antiferromagnetic half metallicity in codoped chalcopyrite semiconductors Cu(Al 1 - 2 xAxBx)Se2 (A and B are 3d transition-metal atoms)

    NASA Astrophysics Data System (ADS)

    Shahjahan, M.; Oguchi, T.

    2016-06-01

    Electronic structures and magnetic properties of group I-III-VI2 chalcopyrite-type compounds Cu(Al 1 - 2 xAxBx)Se2 are calculated using the Korringa-Kohn-Rostoker Green's function method, where A (Ti, V, Cr, Mn) and B (Fe, Co, Ni) are 3d transition metal atoms, and x is atomic concentration. We found that codoping of Cr-Co and V-Ni pairs at Al site of host CuAlSe2 exhibit antiferromagnetic (AF) half metallicity with low Curie temperature (TC). The AF half metallic property is supported by nullified net magnetic moment and compensated density of states in the minority spin direction. On the other hand, codoping of Cr-Ni, Mn-Co, V-Co, and Ti-Co pairs at Al site of host CuAlSe2 manifest ferrimagnetic half metallicity with a small net magnetization and keeping antiparallel local spin moments. In Mn-Co case TC is close to room temperature. Besides, Cr-Fe, V-Fe, and Ti-Ni codoping cases lead to an instable magnetic ordering and therefore obtain a disordered local moment (spin-glass like) state.

  5. The electronic structure and half-metallic properties of zincblende TiBi (001) surfaces and TiBi(001)/InSb(001) interface

    NASA Astrophysics Data System (ADS)

    Moosavi, N.; Ahmadian, F.; Baghoolizadeh, F.

    2016-12-01

    First principles calculations were performed using full potential linearized augmented plane wave (FPLAPW) method based on density functional theory (DFT) to study bulk TiBi in rock salt (RS), hexagonal NiAs, and zincblende (ZB) structures, free (001) surfaces of ZB TiBi, and interface of ZB TiBi with InSb(001). The nonmagnetic NiAs structure was ground state structure of bulk TiBi and nonmagnetic RS and ferromagnetic ZB structures were introduced as metastable structures. It was found that ZB TiBi is a half-metallic (HM) ferromagnet with a minority band gap of about 1.43 eV. The origin of half-metallicity was also discussed. The obtained phase diagram showed more stability of the Bi (001) terminated surface compared with the Ti (001) termination. The Ti (001) termination keeps HM property, while half-metallicity was destroyed at Bi (001) termination. The ZB TiBi/InSb (001) interface revealed HM property showing that InSb semiconductor is a suitable substrate for growing ZB TiBi in spintronics.

  6. Engineering half-Heusler thermoelectric materials using Zintl chemistry

    NASA Astrophysics Data System (ADS)

    Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy; Aydemir, Umut; Gibbs, Zachary M.; Felser, Claudia; Snyder, G. Jeffrey

    2016-06-01

    Half-Heusler compounds based on XNiSn and XCoSb (X = Ti, Zr or Hf) have rapidly become important thermoelectric materials for converting waste heat into electricity. In this Review, we provide an overview on the electronic properties of half-Heusler compounds in an attempt to understand their basic structural chemistry and physical properties, and to guide their further development. Half-Heusler compounds can exhibit semiconducting transport behaviour even though they are described as ‘intermetallic’ compounds. Therefore, it is most useful to consider these systems as rigid-band semiconductors within the framework of Zintl (or valence-precise) compounds. These considerations aid our understanding of their properties, such as the bandgap and low hole mobility because of interstitial Ni defects in XNiSn. Understanding the structural and bonding characteristics, including the presence of defects, will help to develop different strategies to improve and design better half-Heusler thermoelectric materials.

  7. Enhanced thermoelectric figure of merit of p-type half-Heuslers.

    PubMed

    Yan, Xiao; Joshi, Giri; Liu, Weishu; Lan, Yucheng; Wang, Hui; Lee, Sangyeop; Simonson, J W; Poon, S J; Tritt, T M; Chen, Gang; Ren, Z F

    2011-02-09

    Half-Heuslers would be important thermoelectric materials due to their high temperature stability and abundance if their dimensionless thermoelectric figure of merit (ZT) could be made high enough. The highest peak ZT of a p-type half-Heusler has been so far reported about 0.5 due to the high thermal conductivity. Through a nanocomposite approach using ball milling and hot pressing, we have achieved a peak ZT of 0.8 at 700 °C, which is about 60% higher than the best reported 0.5 and might be good enough for consideration for waste heat recovery in car exhaust systems. The improvement comes from a simultaneous increase in Seebeck coefficient and a significant decrease in thermal conductivity due to nanostructures. The samples were made by first forming alloyed ingots using arc melting and then creating nanopowders by ball milling the ingots and finally obtaining dense bulk by hot pressing. Further improvement in ZT is expected when average grain sizes are made smaller than 100 nm.

  8. First-principles study on the bulk and (1 1 1) surface half-metallicity of KS and RbS in CsCl structure

    SciTech Connect

    Li, Lei; Lei, Gang; Gao, Qiang; Deng, Jian-Bo; Hu, Xian-Ru

    2015-08-15

    Graphical abstract: Spin-polarized total and atomic DOS at S-(1 1 1) terminated slab and bulk in CsCl-type RbS. - Highlights: • The half metallic properties of CsCl-type RbS and KS have been studied. • The RbS's and KS's (1 1 1) slabs have been investigated. • Surface energy of RbS's and KS's (1 1 1) slabs are calculated. - Abstract: The electronic and magnetic properties of RbS and KS in CsCl structure have been investigated by using the full-potential local-orbital minimum-basis method. Calculating the relation between the total energies and lattice parameters for RbS and KS, we find out that the equilibrium lattice parameters are 4.02 Å and 3.84 Å for RbS and KS, respectively. According to our calculations in generalized gradient approximation approximation, both RbS and KS are half-metallic ferromagnets with the magnetic moments of 1 μ{sub B} per formula unit, and band gap of 4.287 eV for RbS and 4.395 eV for KS. We also have studied the electronic and magnetic properties of (1 1 1) surfaces of RbS and KS, and have found out that the half-metallicity of their bulk is preserved in all of those surfaces. Finally, through the calculations of formation energy of RbS and KS, it is found that their thin films are stable in the equilibrium conditions, and the Rb-terminated (1 1 1) slab of RbS and the K-terminated (1 1 1) slab of KS are more stable than their S-terminated (1 1 1) slabs. All of the above properties lead the compounds of RbS and KS in CsCl structure to be promising candidates for spintronic applications.

  9. Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn₂TiZ Heusler compounds.

    PubMed

    Meinert, M; Schmalhorst, J-M; Reiss, G

    2011-01-26

    The Heusler compounds Mn(2)TiZ (Z = Al, Ga, In, Si, Ge, Sn, P, As, Sb) are of great interest due to their potential ferrimagnetic properties and high spin polarization. Here, we present calculations of the structural and magnetic properties of these materials. Their magnetic moment follows the Slater-Pauling rule m = N(V) - 24. None of them is actually a perfect half-metallic ferrimagnet, but some exhibit more than 90% spin polarization and Curie temperatures well above room temperature. The exchange interactions are complex; direct and indirect exchange contributions are identified. The Curie temperature scales with the total magnetic moment, and it has a positive pressure dependence. The role of the Z element is investigated: it influences the properties of the compounds mainly via its valence electron number and its atomic radius, which determines the lattice parameter. Based on these results, Mn(2)TiSi, Mn(2)TiGe, and Mn(2)TiSn are proposed as candidates for spintronic applications.

  10. Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb

    NASA Astrophysics Data System (ADS)

    Lashgari, H.; Abolhassani, M. R.; Boochani, A.; Sartipi, E.; Taghavi-Mendi, R.; Ghaderi, A.

    2016-08-01

    Ab-initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb is performed in the framework of the Density Functional Theory to obtain the associated parameters. Equilibrium lattice parameter is calculated 6.03 Å. Studying the electronic properties of compound confirms its half-metallic property, whereas spin polarization at Fermi level is 100 %. This compound in the minority spin channel is a semiconductor with a calculated gap of 0.623 eV. Also, elastic properties of the compound including bulk modulus B, shear modulus G, Young's modulus E and Poisson's modulus υ are calculated. Investigation of the elastic properties of Co2MnSb indicates the elastic stability is greatly anisotropic. Besides, it is shown that the Co2MnSb is mechanically a ductile compound. Spin magnetic moment is obtained 6.0001 that are in good agreement with the previous experimental studies. In addition, in order to optical studies, dielectric function, reflectivity, energy loss function, absorption coefficient and optical conductivity are calculated.

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

    NASA Astrophysics Data System (ADS)

    Malehmir, M.; Khoshnevisan, B.

    2016-10-01

    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 ∼6μB was obtained for different 3dTM-CNT systems (recall that the magnetization of fcc structure cobalt is ∼1.6μB). 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.

  12. Unconventional superconductivity in half-Heusler semimetals

    NASA Astrophysics Data System (ADS)

    Brydon, Philip; Wang, Limin; Weinert, Michael; Agterberg, Daniel

    We consider the superconductivity of the topological half-Heusler semimetals YPtBi and LuPtBi, where pairing occurs between j = 3 / 2 quasiparticles. This permits Cooper pairs with quintet or septet total angular momentum, in addition to singlet and triplet states. Purely on-site interactions can generate unconventional (quintet) time-reversal symmetry-breaking states with topologically nontrivial point or line nodes. Furthermore, due to the broken inversion symmetry in these materials, the usual s-wave singlet state can mix with a p-wave septet state, also with topologically stable line-nodes. We acknowledge support from Microsoft Station Q, LPS-CMTC, and JQI-NSF-PFC (P.M.R.B), J. Paglione and the U.S. Department of Energy Early Career Award DE-SC-0010605 (L.W.), and the NSF via DMREF-1335215 (D.F.A. and M.W.).

  13. Simultaneous laser excitation of backward volume and perpendicular standing spin waves in full-Heusler Co2FeAl0.5Si0.5 films

    PubMed Central

    Chen, Zhifeng; Yan, Yong; Li, Shufa; Xu, Xiaoguang; Jiang, Yong; Lai, Tianshu

    2017-01-01

    Spin-wave dynamics in full-Heusler Co2FeAl0.5Si0.5 films are studied using all-optical pump-probe magneto-optical polar Kerr spectroscopy. Backward volume magnetostatic spin-wave (BVMSW) mode is observed in films with thickness ranging from 20 to 100 nm besides perpendicular standing spin-wave (PSSW) mode, and found to be excited more efficiently than the PSSW mode. The field dependence of the effective Gilbert damping parameter appears especial extrinsic origin. The relationship between the lifetime and the group velocity of BVMSW mode is revealed. The frequency of BVMSW mode does not obviously depend on the film thickness, but the lifetime and the effective damping appear to do so. The simultaneous excitation of BVMSW and PSSW in Heusler alloy films as well as the characterization of their dynamic behaviors may be of interest for magnonic and spintronic applications. PMID:28195160

  14. Simultaneous laser excitation of backward volume and perpendicular standing spin waves in full-Heusler Co2FeAl0.5Si0.5 films

    NASA Astrophysics Data System (ADS)

    Chen, Zhifeng; Yan, Yong; Li, Shufa; Xu, Xiaoguang; Jiang, Yong; Lai, Tianshu

    2017-02-01

    Spin-wave dynamics in full-Heusler Co2FeAl0.5Si0.5 films are studied using all-optical pump-probe magneto-optical polar Kerr spectroscopy. Backward volume magnetostatic spin-wave (BVMSW) mode is observed in films with thickness ranging from 20 to 100 nm besides perpendicular standing spin-wave (PSSW) mode, and found to be excited more efficiently than the PSSW mode. The field dependence of the effective Gilbert damping parameter appears especial extrinsic origin. The relationship between the lifetime and the group velocity of BVMSW mode is revealed. The frequency of BVMSW mode does not obviously depend on the film thickness, but the lifetime and the effective damping appear to do so. The simultaneous excitation of BVMSW and PSSW in Heusler alloy films as well as the characterization of their dynamic behaviors may be of interest for magnonic and spintronic applications.

  15. Metal free half metallicity in 2D system: structural and magnetic properties of g-C4N3 on BN

    PubMed Central

    Hashmi, Arqum; Hong, Jisang

    2014-01-01

    Synthesis of a half metallic material on a substrate is highly desirable for diverse applications. Herein, we have investigated structural, adsorptive, and magnetic properties of metal free graphitic carbon nitride (g-C4N3) layer on hexagonal BN layer (h-BN) using the optB88-vdW van der Waals density functional theory. It is found that g-C4N3 layer can be adsorbed on BN layer due to the change of lattice constant of the hybridized system. The newly found lattice constant of g-C4N3 was 9.89 Å, which is approximately 2% lower and larger than to those of free standing BN and g-C4N3, respectively. Also, 2 × 2 surface reconstruction geometry predicted in free standing g-C4N3 layer disappears on the BN layer. Interestingly, we have found that metal free half metallic behavior in g-C4N3 can be preserved even on BN layer and the characters of spin polarized planar orbitals suggest that our theoretical prediction can be verified using normal incidence of K-edge X-ray magnetic circular dichroism (XMCD) measurement. PMID:24625438

  16. Anomalous transport properties of the half-metallic ferromagnets Co₂TiSi, Co₂TiGe and Co₂TiSn.

    PubMed

    Barth, Joachim; Fecher, Gerhard H; Balke, Benjamin; Graf, Tanja; Shkabko, Andrey; Weidenkaff, Anke; Klaer, Peter; Kallmayer, Michael; Elmers, Hans-Joachim; Yoshikawa, Hideki; Ueda, Shigenori; Kobayashi, Keisuke; Felser, Claudia

    2011-09-28

    In this work, the theoretical and experimental investigations of Co₂TiZ (Z=Si, Ge or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the majority channel. The magnetic moments fulfil the Slater-Pauling rule and the Curie temperatures are well above room temperature. All compounds show a metallic-like resistivity for low temperatures up to their Curie temperature, above the resistivity changes to semiconducting-like behaviour. A large negative magnetoresistance (MR) of 55 per cent is observed for Co₂TiSn at room temperature in an applied magnetic field of μ(0)H=4T, which is comparable to the large negative MRs of the manganites. The Seebeck coefficients are negative for all three compounds and reach their maximum values at their respective Curie temperatures and stay almost constant up to 950 K. The highest value achieved is -52 μVK(-1) for Co₂TiSn, which is large for a metal. The combination of half-metallicity and the constant large Seebeck coefficient over a wide temperature range makes these compounds interesting materials for thermoelectric applications and further spincaloric investigations.

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

    SciTech Connect

    Ghimire, Madhav Prasad; Thapa, R. K.; Sandeep; Rai, D. P.; Sinha, T. P.; Hu, Xiao

    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.

  18. Design of Heusler Precipitation Strengthened NiTi- and PdTi-Base SMAs for Cyclic Performance

    NASA Astrophysics Data System (ADS)

    Frankel, Dana J.; Olson, Gregory B.

    2015-06-01

    For a wide range of actuation applications, the performance of NiTi-based shape memory alloys is limited by cyclic instability associated with accommodation slip. For medical applications, low-Ni compositions are also desirable. Increasing yield strength via precipitation of a coherent nanoscale Ni2TiAl-type Heusler phase from a supersaturated B2 matrix is an effective approach for eliminating slip in order to improve the stability of the functional response and increase the structural fatigue life. Quaternary additions that partition into the L21 Heusler phase, such as Zr or Pd, are favorable for reducing interphase misfit and maintaining coherency during aging. Phase relations and precipitation kinetics in quaternary Ni(TiZrAl), low-Ni (PdNi)(TiAl), and Ni-free (PdFe)(TiAl) systems are summarized from TEM and atom probe tomography data in the literature. Strengthening behavior during isothermal aging is compared in the NiTiZrAl and PdNiTiAl systems, and recent work characterizing a high-strength, low-Ni "Hybrid" (PdNi)(TiZrAl) alloy is presented. A systems design approach is taken in which an optimal microstructure for peak strengthening is identified while other property objectives such as transformation temperature, misfit, radiopacity, and biocompatibility are satisfied.

  19. Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

    PubMed Central

    Fu, Chenguang; Bai, Shengqiang; Liu, Yintu; Tang, Yunshan; Chen, Lidong; Zhao, Xinbing; Zhu, Tiejun

    2015-01-01

    Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ∼1.5 at 1,200 K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously optimizes the electrical power factor and suppresses thermal conductivity. Both the enhanced point-defect and electron–phonon scatterings contribute to a significant reduction in the lattice thermal conductivity. An eight couple prototype thermoelectric module exhibits a high conversion efficiency of 6.2% and a high power density of 2.2 W cm−2 at a temperature difference of 655 K. These findings highlight the optimization strategy for heavy-band thermoelectric materials and demonstrate a realistic prospect of high-temperature thermoelectric modules based on half-Heusler alloys with low cost, excellent mechanical robustness and stability. PMID:26330371

  20. Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials.

    PubMed

    Fu, Chenguang; Bai, Shengqiang; Liu, Yintu; Tang, Yunshan; Chen, Lidong; Zhao, Xinbing; Zhu, Tiejun

    2015-09-02

    Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ∼1.5 at 1,200 K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously optimizes the electrical power factor and suppresses thermal conductivity. Both the enhanced point-defect and electron-phonon scatterings contribute to a significant reduction in the lattice thermal conductivity. An eight couple prototype thermoelectric module exhibits a high conversion efficiency of 6.2% and a high power density of 2.2 W cm(-2) at a temperature difference of 655 K. These findings highlight the optimization strategy for heavy-band thermoelectric materials and demonstrate a realistic prospect of high-temperature thermoelectric modules based on half-Heusler alloys with low cost, excellent mechanical robustness and stability.