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Sample records for half-metallic heusler alloys

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Half-metallic Ni2MnSn Heusler alloy prepared by rapid quenching

    NASA Astrophysics Data System (ADS)

    Nazmunnahar, M.; Ryba, T.; del Val, J. J.; Ipatov, M.; González, J.; Hašková, V.; Szabó, P.; Samuely, P.; Kravcak, J.; Vargova, Z.; Varga, R.

    2015-07-01

    We have employed melt-spinning method to produce Ni2MnSn-based half-metallic Heusler alloy. It allows fast and simple production of large amount of materials in a single production step avoiding high temperature post-production annealing. Microstructural, magnetic and spin polarization study of Ni2MnSn ribbon is used for characterization. SEM analysis reveals the polycrystalline structure with the columnar crystals grown perpendicularly to the ribbon plane. A single-phase austenite with L21 structure was confirmed by X-ray. Magnetic measurements shows the ordinary ferromagnetic behavior with Curie temperature 344 K and magnetic moment 4.08 μB/f.u. Particular crystal structure leads to the well defined anisotropy having an easy plane in the ribbon's plane. Finally, the spin polarization parameter P0 estimated by Point-Contact Andreev-reflection Spectroscopy is varying in the range 40-70% for Ni2MnSn which is comparable with other values reported earlier for other Heusler alloys.

  7. Study of potentially half-metallic cobalt-chromium-iron-aluminum Heusler alloys

    NASA Astrophysics Data System (ADS)

    Kelekar, Rajesh

    2006-12-01

    In the new class of materials known as half-metallic ferromagnets, all of the conduction electrons have the same spin at low temperature. This high spin polarization makes half-metals promising candidates for magnetoelectronic applications. In this work we study the Heusler alloy family of compounds Co2 Cr1-xFe xAl, predicted to be half-metallic for low Fe concentrations. Using DC magnetron sputtering, we have grown for the first time epitaxial thin films of these compounds. Basic characterization shows that the films crystallize in the B2 crystal structure, and that their magnetic and transport properties vary significantly with Fe concentration. We incorporate these thin films into epitaxial superlattices with Cr and simple spin valve trilayers with Cu and Co90Fe10. Though we do not observe evidence for antiferromagnetic coupling in the superlattices, we find large giant magnetoresistances in the spin valves of up to 7% for intermediate Fe concentrations, the highest to date for any material predicted to be half-metallic. We then measure the spin polarization of CO2Cr 0.6Fe0.4Al with point contact Andreev reflection spectroscopy, finding a value of 50%, lower than the 100% expected for a half-metal. We use x-ray magnetic circular dichroism to investigate the deficit in the saturation magnetic moments as compared to theory for films with low Fe concentrations. We develop a modified sum rule analysis for the extraction of the spin and orbital moments of Cr, Fe, and Co from the dichroism spectra. The average Cr spin moment has a value approximately 10% of the theoretical value; features of the Cr dichroism spectra suggest that the films may be composed of ordered B2 regions and disordered regions. We use tight binding theory to calculate the minority spin energy bands, finding a dominance of Co d states near the energy gap. This result, supported by more accurate calculations, suggests that the half-metallicity of these compounds may be especially sensitive to

  8. 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.

  9. Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX(X=Al,Ga;Si,Ge,Sn;Sb)

    NASA Astrophysics Data System (ADS)

    Lee, S. C.; Lee, T. D.; Blaha, P.; Schwarz, K.

    2005-05-01

    The electronic structure and magnetic properties of the full-Heusler alloys Co2TiX (X element from groups III, IV and V) were studied by first principle calculations. Previous calculations found Co2TiAl and Co2TiSn not to be half metallic. In this paper, however, it will be shown that the alloys with X =Al,Si,Ge,Sn are half metallic and ferromagnetic. The effect of atomic disorder in the Ti-Al sublattices reduces the half metallicity of the Co2TiAl Heusler alloy.

  10. 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.

  11. 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.

  12. Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2CoZ (Z=Al, Ga, In, Sn)

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

    The electronic structures, magnetic properties, and half-metallicity of full-Heusler alloys Zr2 CoZ (Z=Al, Ga, In, Sn) with the Hg2 CuTi -type structure have been studied by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The Zr2 CoZ (Z=Al, Ga, In, Sn) are found to be half-metallic ferrimagnets within a certain range of the lattice constant. The total magnetic moments (μt) of the Zr2 CoZ alloys are calculated to be 2 for Z=Al, Ga, In and 3 for Z=Sn, linearly scaled with the total number of valence electrons (Zt) by μt =Zt - 18 . The origin of the band gap for these half-metallic alloys is well understood. These new Zr-based Heusler alloys are the ideal candidates for spintronic devices.

  13. Electronic structure and half-metallicity of the Heusler alloy Co2ZrGe

    NASA Astrophysics Data System (ADS)

    Li, Songtao; Liu, Yang; Ren, Zhi; Zhang, Xiaohong; Liu, Guodong

    2014-10-01

    The site preference, the electronic structure and the magnetic properties of Co2ZrGe have been studied by using first-principles calculations, and the stabilities of the Cu2MnAl-type and the Hg2CuTi-type structures have been tested in this respect. The Cu2MnAltype structure is more favorable than the Hg2CuTitype structure for the Co2ZrGe compound, and the equilibrium lattice parameter of the Cu2MnAltype Co2ZrGe alloy is 6.06 Å. The Co2ZrGe alloy is found to have an energy gap in the minority spin direction at the Fermi level ( E F ) and the majority spin band shows strongly metallic characteristic. As a result, the Co2ZrGe alloy is predicted to be a half-metal with 100% spin polarization of the conduction electrons at the E F . The calculated total magnetic moment is 2.00µ B per unit cell, which is in line with the Slater-Pauling curve of M t = Z t - 24. The Co atom-projected spin moment is 1.02µ B , which mainly determines the total moment. Simultaneously, the Zr and the Ge atom moments are -0.08µ B and 0.04µ B , respectively. The Co2ZrGe alloy may be a promising material for application in future spintronics devices.

  14. Band-gap and Slater-Pauling rule in half-metallic Ti2-based Heusler alloys: A first-principles study

    NASA Astrophysics Data System (ADS)

    Zheng, Nan; Jin, Yingjiu

    2012-09-01

    Half-metals, which show 100% spin polarization at the Fermi level, have potential applications in spintronics. We investigated the half-metallicity of full-Heusler Ti2YAl (Y=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys with an Hg2CuTi-type structure by means of the all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation. The Ti2MnAl alloy is found to be a half-metallic antiferromagnet, and the Ti2YAl (Y=Fe, Co, and Ni) alloys are half-metallic ferrimagnets, whereas the Ti2YAl (Y=V, Cr, Cu, and Zn) alloys are conventional ferromagnets. Total magnetic moments (Mt) of the Ti2YAl (Y=Mn, Fe, Co, and Ni) alloys are calculated to be integers and linearly scaled with the total number of valence electrons (Zt) by Mt=Zt-18. Band-gaps are demonstrated to be mainly determined by the bonding t2 and antibonding t2* states created from the hybridizations of the d states between the Ti(A)-Ti(B) coupling and Y (Y=Mn, Fe, Co, and Ni) atom.

  15. Enhanced half-metallicity of off-stoichiometric quaternary Heusler alloy C o2(Mn ,Fe )Si investigated through saturation magnetization and tunneling magnetoresistance

    NASA Astrophysics Data System (ADS)

    Moges, Kidist; Honda, Yusuke; Liu, Hong-xi; Uemura, Tetsuya; Yamamoto, Masafumi; Miura, Yoshio; Shirai, Masafumi

    2016-04-01

    We investigated the factors that critically affect the half-metallicity of the quaternary Heusler alloy C o2(Mn ,Fe )Si (CMFS) by examining the film composition dependence of the saturation magnetization per formula unit, μs, of CMFS thin films and the tunneling magnetoresistance (TMR) ratio of CMFS/MgO/CMFS magnetic tunnel junctions (MTJs). We also investigated the origin of the giant TMR ratio of up to 2610% at 4.2 K (429% at 290 K) obtained for CMFS MTJs with Mn-rich, lightly Fe-doped CMFS electrodes. Co antisites at the nominal Mn/Fe sites (C oMn /Fe antisites) can consistently explain the μs for (Mn + Fe)-deficient CMFS thin films being lower than the half-metallic Zt-24 value and the TMR ratio for MTJs with (Mn + Fe)-deficient CMFS electrodes being lower than that for MTJs with (Mn + Fe)-rich CMFS electrodes. It was revealed that the C oMn /Fe antisite is detrimental to the half-metallicity of the CMFS quaternary alloy, as it is in the Co2MnSi (CMS) ternary alloy. It was also shown that (Mn +Fe ) -rich compositions are critical to suppressing these harmful antisites and to retaining the half-metallic electronic state. In addition, a relatively small Fe ratio, rather than a large one, in the total (Mn +Fe ) composition led to a more complete half-metallic electronic state. Half-metallicity was more strongly enhanced by increasing the Mn composition in Mn-rich, lightly Fe-doped CMFS than in Mn-rich CMS. This phenomenon is the cause of the giant TMR ratio recently reported for CMFS MTJs. Our findings indicate that the approach to controlling off-stoichiometry and film composition is promising for fully utilizing the half-metallicity of quaternary CMFS thin films as spin source materials.

  16. On the half-metallicity of Co2FeSi Heusler alloy: Point-contact Andreev reflection spectroscopy and ab initio study

    NASA Astrophysics Data System (ADS)

    Makinistian, L.; Faiz, Muhammad M.; Panguluri, Raghava P.; Balke, B.; Wurmehl, S.; Felser, C.; Albanesi, E. A.; Petukhov, A. G.; Nadgorny, B.

    2013-06-01

    Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with point contact Andreev reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it is at least 3 times greater than the experimental uncertainty of mT. The account of mo radically affects the acceptable values of U. Specifically, we find no values of U that would simultaneously satisfy the experimental values of the magnetic moment and result in the half-metallicity of Co2FeSi. On the other hand, the ranges of U that we report as acceptable are compatible with spin polarization measurements (ours and the ones found in the literature), which all are within approximately the 40-60 % range. Thus, based on reconciling experimental and computational results, we conclude that (a) spin-orbit coupling cannot be neglected in calculating Co2FeSi magnetic properties, and (b) Co2FeSi Heusler alloy is not half-metallic. We believe that our approach can be applied to other Heusler alloys such as Co2FeAl.

  17. 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.

  18. Prediction of metallic and half-metallic structure and elastic properties of Fe2 Ti1-x Mnx Al Heusler alloys

    NASA Astrophysics Data System (ADS)

    Adebambo, P. O.; Adetunji, B. I.; Olowofela, J. A.; Oguntuase, J. A.; Adebayo, G. A.

    2016-03-01

    Detailed studies of structural and elastic properties of Fe2 Ti1-x Mnx Al Heusler alloys were carried out using density functional theory within the generalized gradient approximations. In each Heusler alloy, calculations of lattice constants were repeatedly done for successive increases in the lattice constants and the corresponding total energies were recorded. The graphs of the total energy as a function of lattice constant yielded parabolic curves. The present calculations revealed that among the doped alloys, Fe2 TiAl and Fe2 Ti0.75 Mn0.25 Al exhibit transitions of electrons from valence to conduction bands thereby making these alloys metallic. On the other hand, the ternary and quaternary alloys (Fe2 MnAl and Fe2 Ti0.25 Mn0.75 Al respectively) possess half-metallic behavior with direct band gaps of 0.56 eV and 0.41 eV respectively at the Γ-point in the minorities states. To determine the stability of these alloys, the three independent elastic constants in cubic structures (that included C11, C12, and C44 respectively) were obtained for all the compositions that confirmed their stabilities. The structural and elastic properties calculations confirmed the stabilities of Fe2 Ti0.25 Mn0.75 Al and Fe2 MnAl as some new half-metallic materials that can be applicable in spintronic devices. This work revealed the brittleness nature of Fe2 TiAl and Fe2 MnAl alloys.

  19. Tunable magnetism and half-metallicity in bulk and (1 0 0) surface of quaternary Co2MnGe1-xGax Heusler alloy

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Yuan, Hongkuan; Kuang, Anlong; Feng, Yu; Chen, Hong

    2011-10-01

    The structural, magnetic and half-metallic properties of the bulk and (1 0 0) surface of quaternary Heusler alloy Co2MnGe1-xGax are investigated from the first-principles calculations. For the bulk, the lattice constant and total magnetic moment follow the Vegard law and Slater-Pauling rule well, respectively. Except for Co2MnGa, the Co2MnGe1-xGax series are half-metallic. Because the Fermi level of Co2MnGe0.5Ga0.5 is just located at the middle of the minority-spin gap, we predict that it bears the most robust half-metallicity as against remnant doped alloys. As for the Co2MnGe1-xGax(1 0 0) surface, the analyses on relaxed atomic positions and surface energies reveal that Co-Ge and Co-Ga bonding are more favourable than Co-Mn bonding and the terminations involving surface Mn atoms are more stable than CoCo terminations. By comparing with the bulk values, the surface Co and Mn magnetic moments are enhanced obviously. The calculated PDOS of all accessible 'ideal' surfaces show that the half-metallicity observed in bulk has been destroyed by the surface states, which is a possible reason why the tunnel magnetoresistence steeply drops as temperature increases. However, in the pure atomic terminations the surface properties can be slightly adjusted by the Ga-doped concentrations in bulk through the dipolar interaction. As a result, in the MnMn termination of Co2MnGe0.5Ga0.5(1 0 0) the spin polarization of 1 0 0% is detected, indicating that in the pure Mn atomic termination the half-metallicity of the (1 0 0) surface can remain if the corresponding bulk presents excellent half-metallic stability. Thus we predict that this thin film will present a higher potential for applications in ferromagnetic electrodes.

  20. Thermodynamic stability, magnetism and half-metallicity of Heusler alloy Co2MnX(X = Si, Ge, Sn)(1 0 0) surface

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Yuan, Hongkuan; Kuang, Anlong; Chen, Hong; Feng, Yu

    2012-03-01

    The thermodynamic stability, magnetism and half-metallicity of Heusler alloy Co2MnX(X = Si, Ge, Sn)(1 0 0) surface are comprehensively investigated from the first-principles calculations. The calculated phase diagram indicates that with increasing core electrons of X atoms in Co2MnX(1 0 0) the CoCo termination will be faded out of the thermodynamic equilibrium region gradually. Due to the difference of Cosbnd X bonding the surface Co and Mn atoms prefer to move towards the slab and vacuum, respectively. By comparing with the bulk, the surface Co and Mn atomic magnetic moments (AMMs) are enhanced obviously because of the significant surface d-electronic localization. Further investigations of the partial density of states (PDOS) show that the half-metallicity observed in bulk has been destroyed by the surface states in deficient-Mn atomic terminated surface, only the terminations capped pure Mn atoms in Co2MnSi(1 0 0) and Co2MnGe(1 0 0) surfaces preserve spin-polarization of 100% instead of the Co2MnSn(1 0 0) surface, which is a possible explanation for low experimental tunnel magnetoresistance (TMR) value in Co2MnSn(1 0 0)-based magnetic tunnel junctions (TMJs).

  1. 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.

  2. Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements: Zr2RhZ (Z=Al, Ga, In)

    NASA Astrophysics Data System (ADS)

    Wang, X. T.; Lin, T. T.; Rozale, H.; Dai, X. F.; Liu, G. D.

    2016-03-01

    A first-principles approach is used to study the electronic and magnetic properties of Zr2RhZ (Z=Al, Ga, In) alloys in the Hg2CuTi-type structure. The Zr2RhZ (Z=Al, Ga, In) alloys are found to be half-metallic ferrimagnets. The half-metallicity is quite robust against hydrostatic strain and tetragonal deformation in Zr2RhZ (Z=Al, Ga, In) alloys. The magnetization of Zr2RhZ (Z=Al, Ga, In) alloys mainly originates from the 4d electrons of Zr atoms and follows the rule: Mt=Zt-18. Zr2Rh-based alloys do not contain any 3d transition metal element, which implies a wider field to search for new half-metallic materials.

  3. 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.

  4. 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%). PMID:16157642

  5. 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.

  6. Effect of site preference of 3d atoms on the electronic structure and half-metallicity of Heusler alloy Mn2YAl

    NASA Astrophysics Data System (ADS)

    Luo, Hongzhi; Zhu, Zhiyong; Ma, Li; Xu, Shifeng; Zhu, Xiaoxi; Jiang, Chengbao; Xu, Huibin; Wu, Guangheng

    2008-03-01

    The site preference of 3d atoms Y in Mn2YAl (Y = V, Fe, Co) alloys and its influence on their electronic structures and magnetism have been studied by first-principles calculations. The results prove that elements with more valence electrons than Mn tend to enter the A (0, 0, 0) and C (½, ½, ½) sites and elements with fewer electrons prefer the B (¼, ¼, ¼) site (Wyckoff positions). Meanwhile, it is found that for Mn2VAl and Mn2FeAl, a high spin polarization can be obtained whether the Y atom enters the (A, C) or the B site. In particular, Mn2VAl is half-metallic whether it forms the Cu2MnAl type or the Hg2CuTi type of structure. And a 100% spin polarization can be retained even when a 25% Mn-V antisite disorder occurs. This is quite preferable in practical applications. It is also found that the higher-valent element such as Co at the B (¼, ¼, ¼) site has opposite effects and tends to close the energy gap. Finally, a systemic summarization on the electronic and magnetic properties of Mn2YAl (Y = Ti, V, Cr, Mn, Fe and Co) alloys was made. All of them except for Mn2TiAl are predicted as half-metals. The calculated total spin moment is an integral value and increases from -3µB/f.u. for Mn2TiAl to +2µB/f.u. for Mn2CoAl with increasing number of valence electrons. This agrees with the Slater-Pauling curve quite well. All the Mn2YAl alloys studied here are ferrimagnets.

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

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

    NASA Astrophysics Data System (ADS)

    Felser, Claudia; Hillebrands, Burkard

    2007-03-01

    The development of magnetic Heusler compounds, specifically designed as materials for spintronic applications, has made tremendous progress in the very recent past [1-21]. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% [1]. These materials are exceptionally well suited for applications in magnetic tunnel junctions acting, for example, as sensors for magnetic fields. The tunnelling magneto-resistance (TMR) effect is the relative change in the electrical resistance upon application of a small magnetic field. Tunnel junctions with a TMR effect of 580% at 4 K were reported by the group of Miyazaki and Ando [1], consisting of two Co2MnSi Heusler electrodes. High Curie temperatures were found in Co2 Heusler compounds with values up to 1120 K in Co2FeSi [2]. The latest results are for a TMR device made from the Co2FeAl0.5Si0.5 Heusler compound and working at room temperature with a TMR effect of 174% [3]. The first significant magneto-resistance effect was discovered in Co2Cr0.6Fe0.4Al (CCFA) in Mainz [4]. With the classical Heusler compound CCFA as one electrode, the record TMR effect at 4 K is 240% [5]. Positive and negative TMR values at room temperature utilizing magnetic tunnel junctions with one Heusler compound electrode render magnetic logic possible [6]. Research efforts exist, in particular, in Japan and in Germany. The status of research as of winter 2005 was compiled in a recent special volume of Journal of Physics D: Applied Physics [7-20]. Since then specific progress has been made on the issues of (i) new advanced Heusler materials, (ii) advanced characterization, and (iii) advanced devices using the new materials. In Germany, the Mainz and Kaiserslautern based Research Unit 559 `New Materials with High Spin Polarization', funded since 2004 by the Deutsche Forschungsgemeinschaft, is a basic science approach to Heusler compounds, and it addresses the first two topics in particular

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Perpendicular Magnetic Anisotropy in Co-Based Full Heusler Alloy Thin Films

    NASA Astrophysics Data System (ADS)

    Wu, Y.; Xu, X. G.; Miao, J.; Jiang, Y.

    2015-12-01

    Half-metallic Co-based full Heusler alloys have been qualified as promising functional materials in spintronic devices due to their high spin polarization. The lack of perpendicular magnetic anisotropy (PMA) is one of the biggest obstacles restricting their application in next generation ultrahigh density storage such as magnetic random access memory (MARM). How to induce the PMA in Co-based full Heusler alloy thin films has attracted much research interest of scientists. This paper presents an overview of recent progress in this research area. We hope that this paper would provide some guidance and ideas to develop highly spin-polarized Co-based Heusler alloy thin films with PMA.

  1. 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.

  2. First principles study on d0 half-metallic properties of full-Heusler compounds RbCaX2 (X = C, N, and O)

    NASA Astrophysics Data System (ADS)

    Gao, Yong-Chun; Wang, Xiao-Tian; Habib, Rozale

    2015-06-01

    A first-principles approach is employed to study the structural, electronic, and magnetic properties of RbCaX2 (X = C, N, and O) full-Heusler compounds. It is observed that RbCaN2 and RbCaO2 are new d0 half-metals with an integer magnetic moment of 3 μB and 1 μB in their ferrimagnetic ground states, respectively, while RbCaC2 is a common metallic compound. Analysis of the density of states of these compounds indicates that the magnetic moment and furthermore, the half-metallicity primarily originate from the spin-polarization of the p-like states of N and O atoms. The half-metallic (HM) gaps of RbCaN2 and RbCaO2 are notably large; thus, the half-metallicity is robust against lattice distortion. Such materials are suitable to be grown on various semiconductor substrates. In addition, for RbCaN2 and RbCaO2, four possible terminations of the surface are also calculated. Project supported by the Science Director Foundation Project of the National Natural Science Foundation of China (Grant No. 11347179).

  3. 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.

  4. 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.

  5. 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.

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

    PubMed

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

    2004-06-01

    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. PMID:15268104

  11. Ab initio study of 59Co NMR spectra in Co2FeAl1-xSix Heusler alloys

    NASA Astrophysics Data System (ADS)

    Nishihara, H.; Sato, K.; Akai, H.; Takiguchi, C.; Geshi, M.; Kanomata, T.; Sakon, T.; Wada, T.

    2015-05-01

    Ab initio electronic structure calculation of a series of Co2FeAl1-xSix Heusler alloys has been performed, using the Korringa-Kohn-Rostoker-coherent potential approximation method to explain experimental 59Co NMR spectra. Two prominent features are explained semi-quantitatively-a global shift of the 59Co resonance line due to alloying with Al and Si atoms in Co2FeAl1-xSix, and the effect of local disorder in creating distinct satellite lines of 59Co NMR in Co2FeAl. The importance is stressed of the positive contribution to the 59Co hyperfine field from valence electron polarization, which emerges from the half-metallic band structure inherent in Co-based Heusler alloys.

  12. NiSn Half-Heusler Alloy

    NASA Astrophysics Data System (ADS)

    Appel, O.; Gelbstein, Y.

    2014-06-01

    We deal here with Sb and Bi doping effects of the n-type half-Heusler (HH) Ti0.3Zr0.35Hf0.35NiSn alloy on the measured thermoelectric properties. To date, the thermoelectric effects upon Bi doping on the Sn site of HH alloys have rarely been reported, while Sb has been widely used as a donor dopant. A comparison between the measured transport properties following arc melting and spark plasma sintering of both Bi- and Sb-doped samples indicates a much stronger doping effect upon Sb doping, an effect which was explained thermodynamically. Due to similar lattice thermal conductivity values obtained for the various doped samples, synthesized in a similar experimental route, no practical variations in the thermoelectric figure of merit values were observed between the various investigated samples, an effect which was attributed to compensation between the power factor and electrical thermal conductivity values regardless of the various investigated dopants and doping levels.

  13. 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.

  14. 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.

  15. Modeling and Analyzing Magnetocaloric Effect in Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Ovichi, Maryam

    Modeling and Analyzing Magneto-caloric Effect in Heusler Alloys Heusler alloys feature both conventional and inverse magnetocaloric effects (MCE) near room temperature as they undergo two different transitions. In order to properly characterize these alloys, the mechanism of the transformations that accompanies the MCE peaks must be understood. These alloys have interesting magnetic behavior that can be modeled and predicted. Modeling the cluster compositions in the mixed-state regions, where two stable magnetic states co-exist, provides a perspective for enhancing the MCE effect through chemical substitution or similar process. By using a reliable mechanism for evaluating the magnetic characteristics, the material's behavior can be characterized based on the results of testing in relatively few applied fields, significantly reducing testing effort required when characterizing materials. Also by applying a few critical points in testing, the most accurate testing results can be achieved. In order to better utilize these magnetic materials, material composition must be improved to provide desired behavior with respect to magnetocaloric effect. By understanding the elemental contribution, the sample can be better tuned in composition to gain the desired behavior. Tuning behavior will result in a more useful composition and serve to further the overall research. This dissertation will contribute to the study of Heusler alloys for usage in magnetic refrigeration in the following areas. First, it will improve the self-similarity method for analyzing and evaluating the test data. By improving the method for analysis, it will also lead to a simplified testing process. Second, it will use the new analysis to understand the elemental contribution of specific elements added to Heusler alloys. Finally, it will increase the overall understanding of the magnetocaloric behavior of Heusler alloys.

  16. 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.

  17. 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

    2016-10-01

    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. PMID:27501822

  18. 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.

  19. 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.

  20. 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%.

  1. 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.

  2. 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.

  3. Electronic structures and the spin polarization of Heusler alloy Co2FeAl surface

    NASA Astrophysics Data System (ADS)

    Xu, Xiaoguang; Wang, Yankai; Zhang, Delin; Jiang, Yong

    2011-01-01

    The electronic structures of the Heusler alloy Co2FeAl surface are studied theoretically via first-principles calculations. The space localization of the surface states is the key effect on the electronic structures of the Co2FeAl surface. At the surface, the lattice parameter shrinks to minimize the total energy, and the minority spin gap disappears and shows a metallic band gap character. However, with the depth increasing, the lattice parameter equals to that of bulk phase, and there shows an energy gap opening at the Fermi level in the minority spin states. As a result, the spin polarization at the surface is lower than that of the bulk Co2FeAl, while it is close to that of bulk phase beneath the surface. According to the calculations, it is clear that the half-metallic property fading of the Co2FeAl films is caused by the surface states. Therefore, it is important to minimize the lattice mismatch at the interface of Co2FeAl in order to obtain a high tunneling magnetoresistance.

  4. 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

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    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.

  6. 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

    2015-01-01

    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

  7. 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.

  8. 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.

  9. 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

  10. Hyperfine magnetic fields in cobalt-based Heusler alloys

    SciTech Connect

    Yehia, M.S.

    1987-01-01

    Measurement of hyperfine interactions at Cd-111 and Sn-119 impurity nuclei in Co-based Heusler alloys Co/sub 2/YZ (Y = Mn, Ti, V, Zr and Z was Al, Ga, Ge, Si, Sn) were made within a temperature range 77 to 746 K using the time differential Perturbed Angular Correlation (TDPAC) and Mossbauer techniques. The hyperfine-field results in these alloys are discussed in terms of two models, the localized moment model and the Volume Overlap model. In the localized moment model a pre-asymptotic phase factor n = ..pi.. at distance r = a/2 was used to fit the experimental results on Co/sub 2/YZ (Y = Ti, V, Zr and Z = Al, Ga, Sn, Ge). In the Volume Overlap model the hyperfine field results in the series Co/sub 2/MnZ (Z = Ge, Si, Sn) was plotted against the lattice parameter of these alloys; a linear relationship was found, suggesting a non overlap term between the magnetic atom and the nonmagnetic impurity. A prediction of hyperfine magnetic filed less than 40 (kOe) on Sn-119 and of about -250(kOe) on Cd-111 in Co/sub 2/TiSi and Co/sub 2/TiGe is made. Temperature variation of the hyperfine magnetic field in the alloy Co/sub 2/MnSn with magnetic moments residing on two sites, has been studied. Results didn't show a dramatic deviation form the Brillouin function.

  11. Structure and properties of CoMnSb in the context of half-metallic ferromagnetism

    SciTech Connect

    Ksenofontov, Vadim; Melnyk, Gennadiy; Wurmehl, Sabine; Kroth, Kristian; Reiman, Sergey; Felser, Claudia; Wojcik, Marek

    2006-10-01

    Although its X-ray powder diffraction patterns show a superstructure, the compound CoMnSb, like the well-known half-Heusler alloy NiMnSb, is often referred to the category of half-metallic ferromagnets with C1{sub b} structure. Our study assigns CoMnSb to space group Fm3m. The crystal structure of CoMnSb can be represented as an alternation of Co{sub 2}MnSb and MnSb structural units, and, in contrast to NiMnSb, displays three Mn and two Sb positions in the elementary cell. The presence of nonequivalent antimony and manganese positions was verified using NMR and Moessbauer spectroscopic measurements. Band-structure calculations based on a proposed structure confirm the experimentally found magnetic moment value of approximately 4 {mu}{sub B}/f.u. and demonstrate that CoMnSb is not a half-metallic ferromagnet.

  12. A first principle study of phase stability, electronic structure and magnetic properties for Co2-xCrxMnAl Heusler alloys

    NASA Astrophysics Data System (ADS)

    Rached, H.; Rached, D.; Khenata, R.; Abidri, B.; Rabah, M.; Benkhettou, N.; Omran, S. Bin

    2015-04-01

    The structural stabilities, electronic and magnetic properties of Co2-xCrxMnAl alloys with (x=0,1 and 2) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange correlation functional. The ground state properties including lattice parameter, bulk modulus for the two considered crystal structures Hg2CuTi-Type (X-Type) and Cu2MnAl-Type (L21-Type) are calculated. The half-metallicity within ferromagnetic ground state starts to appear in CoCrMnAl and Cr2MnAl. In the objective for the proposition of the new HM-FM in the Full-Heusler alloys, our results classified CoCrMnAl as new HM-FM material with high spin polarization.

  13. Local formation of a Heusler structure in CoFe-Al alloys

    NASA Astrophysics Data System (ADS)

    Wurmehl, S.; Jacobs, P. J.; Kohlhepp, J. T.; Swagten, H. J. M.; Koopmans, B.; Maat, S.; Carey, M. J.; Childress, J. R.

    2011-01-01

    We systematically study the changes in the local atomic environments of Co in CoFe-Al alloys as a function of Al content by means of nuclear magnetic resonance. We find that a Co2FeAl Heusler type structure is formed on a local scale. The observed formation of a highly spin-polarized Heusler compound may explain the improved magnetotransport properties in CoFe-Al based current-perpendicular-to-the-plane spin-valves.

  14. The defect-induced changes of the electronic and magnetic properties in the inverse Heusler alloy Ti2CoAl

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    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 Ti2CoAl 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 CoTi(A)/Al and AlTi(A)/Ti(B) antisite defects are likely to form in a concentration as high as 12.5%. Among them, CoTi(A) antisite is detected to be the most probable defect. It is shown that the spin polarizations of Ti2CoAl 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.

  15. Half-Heusler Alloys for Efficient Thermoelectric Power Conversion

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

    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.

  16. 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.

  17. 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.

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

    DOE PAGESBeta

    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 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

  19. Temperature dependence of tunneling magnetoresistance in epitaxial magnetic tunnel junctions using a Co2FeAl Heusler alloy electrode

    NASA Astrophysics Data System (ADS)

    Wang, Wenhong; Sukegawa, Hiroaki; Inomata, Koichiro

    2010-09-01

    Spin-valve-type epitaxial magnetic tunnel junctions (MTJs) consisting of a full-Heusler alloy Co2FeAl (CFA) and a MgO tunnel barrier were fabricated on a single-crystal MgO(001) substrate using sputtering method for all the layers. Experimental temperature-dependent tunnel magnetoresistance in the MTJs was revealed to be fitted well using spin wave excitation model for tunneling spin polarization, P(T)=P0(1-αT3/2) up to room temperature, where P0 is the spin polarization at 0 K and α is a fitting parameter. The determined P and α are shown to be significantly different between bottom and top CFA electrodes facing a MgO barrier. It is demonstrated that the bottom CFA deposited on a Cr buffer has a low α and behaves as a half-metal with P˜1 in terms of the Δ1 symmetry due to the coherent tunneling through a MgO barrier.

  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. 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.

  2. Spin Transfer Torque Switching and Perpendicular Magnetic Anisotropy in Full Heusler Alloy Co2FeAl-BASED Tunnel Junctions

    NASA Astrophysics Data System (ADS)

    Sukegawa, H.; Wen, Z. C.; Kasai, S.; Inomata, K.; Mitani, S.

    2014-12-01

    Some of Co-based full Heusler alloys have remarkable properties in spintronics, that is, high spin polarization of conduction electrons and low magnetic damping. Owing to these properties, magnetic tunnel junctions (MTJs) using Co-based full Heusler alloys are potentially of particular importance for spintronic application such as magnetoresistive random access memories (MRAMs). Recently, we have first demonstrated spin transfer torque (STT) switching and perpendicular magnetic anisotropy (PMA), which are required for developing high-density MRAMs, in full-Heusler Co2FeAl alloy-based MTJs. In this review, the main results of the experimental demonstrations are shown with referring to related issues, and the prospect of MTJs using Heusler alloys is also discussed.

  3. 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.

  4. Martensite Transformation and Magnetic Properties of Ni-Fe-Ga Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Nath, Hrusikesh; Phanikumar, Gandham

    2015-11-01

    Compositional instability and phase formation in Ni-Fe-Ga Heusler alloys are investigated. The alloys are synthesized into two-phase microstructure. Their structures are identified as fcc and L 21, respectively. The γ-phase formation could be suppressed with higher Ga-content in the alloy as Ga stabilizes austenite phase, but Ga lowers the martensite transformation temperature. The increase of Fe content improves the magnetization value and the increase of Ni from 52 to 55 at. pct raises the martensite transformation temperature from 216 K to 357 K (-57 °C to 84 °C). Magnetic properties and martensitic transformation behavior in Ni-Fe-Ga Heusler alloys follow opposite trends, while Ni replaces either Fe or Ga, whereas they follow similar trends, while Fe replaces Ga. Modulated martensite structure has low twinning stress and high magneto crystalline anisotropic properties. Thus, the observation of 10- and 14 M-modulated martensite structures in the studied Ni-Fe-Ga Heusler alloys is beneficial for shape memory applications. The interdependency of alloy composition, phase formation, magnetic properties, and martensite transformation are discussed.

  5. 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.

  6. 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.

  7. 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.

  8. Lateral spin valves with two-different Heusler-alloy electrodes on the same platform

    SciTech Connect

    Oki, S.; Yamada, S.; Tanikawa, K.; Yamasaki, K.; Miyao, M.; Hamaya, K.

    2013-11-18

    Using room-temperature molecular beam epitaxy on Si(111), we demonstrate Heusler-alloy bilayers consisting of L2{sub 1}-Co{sub 2}FeSi (CFS) and D0{sub 3}-Fe{sub 3}Si (FS). By fabricating lateral spin valves with L2{sub 1}-CFS and D0{sub 3}-FS electrodes, we can see ideal spin signals even though we use one L2{sub 1}-CFS as a spin injector and another D0{sub 3}-FS as a spin detector. The difference in the spin absorption between L2{sub 1}-CFS and D0{sub 3}-FS can also be examined, and we find that the spin resistance of D0{sub 3}-FS is larger than that of L2{sub 1}-CFS. This work will be useful for understanding spin transport in lateral spin-valve devices with different Heusler-alloy electrodes.

  9. 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.

  10. 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

  11. Spin dependent transport studies in magnetic, non-magnetic, antiferromagnetic, and half metals

    NASA Astrophysics Data System (ADS)

    Acharyya, Rakhi

    This thesis consists of three studies of Current-Perpendicular-to-the-Planes (CPP) Magnetoresistance (MR) of sputtered ferromagnetic/non-magnetic (F/N) multilayers. (a) The first study involves a double-blind comparison of our measurements of the interface specific resistance AR (area A through which the CPP current flows times the CPP resistance R) of Pd/Ir interfaces with no-free-parameter calculations. (b) The second study is of spin relaxation within the antiferromagnets (AF) IrMn and FeMn and at their interfaces with Cu. (c) The third study is of the MR of multilayers involving a nominal half-metal Heusler alloy, Co2Fe(Al0.5Si0.5) (CFAS). A true half-metal should give an especially large CPP-MR. This study involves a different sample geometry, combining optical lithography and ion-beam etching, with epitaxial sputtering at elevated temperatures. (a) For four pairs of lattice-matched metals (Ag/Au, Co/Cu, Fe/Cr, and Pt/Pd) having the same crystal structure and the same lattice parameter to within ˜1%, no-free-parameter calculations of 2AR, twice the interface specific resistance AR have agreed with measured values to within mutual uncertainties. For three pairs, the measured values were known when the calculations were made. For the fourth pair, Pt/Pd, they were not. In contrast, calculations for non-matched pairs, where the lattice parameters differed by 5% or more, disagreed with measured values. In this thesis we study a fifth pair, Pd and Ir, where the lattice parameter mismatch is intermediate, 1.3%. The project was done double-blind with theory collaborators Wang and Xia, with experiment and calculations shared only after both groups settled on their separate values. The values for Pd/Ir calculated with the same assumptions used previously were just outside of uncertainty of the measured ones. An improved calculation gave agreement between the two values. (b) Antiferromagnets (AFs) play important roles in CPP-MR devices as sources of pinning for F

  12. 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.

  13. Insights into Ultrafast Demagnetization in Pseudogap Half-Metals

    NASA Astrophysics Data System (ADS)

    Mann, Andreas; Walowski, Jakob; Münzenberg, Markus; Maat, Stefan; Carey, Matthew J.; Childress, Jeffrey R.; Mewes, Claudia; Ebke, Daniel; Drewello, Volker; Reiss, Günter; Thomas, Andy

    2012-10-01

    Interest in femtosecond demagnetization dynamics was sparked by Bigot’s experiment in 1996, which unveiled the elementary mechanisms that relate the electrons’ temperature to their spin order. Simultaneously, the application of fast demagnetization experiments has been demonstrated to provide key insight into technologically important systems such as high-spin-polarization metals, and consequently there is broad interest in further understanding the physics of these phenomena. To gain new and relevant insights, we performed ultrafast optical pump-probe experiments to characterize the demagnetization processes of highly spin-polarized magnetic thin films on a femtosecond time scale. Full spin polarization is obtained in half-metallic ferro- or ferrimagnets, where only one spin channel is populated at the Fermi level, whereas the other one exhibits a gap. In these materials, the spin-scattering processes is controlled via the electronic structure, and thus their ultrafast demagnetization is solely related to the spin polarization via a Fermi golden-rule model. Accordingly, a long demagnetization time correlates with a high spin polarization due to the suppression of the spin-flip scattering at around the Fermi level. Here we show that isoelectronic Heusler compounds (Co2MnSi, Co2MnGe, and Co2FeAl) exhibit a degree of spin polarization between 59% and 86%. We explain this behavior by considering the robustness of the gap against structural disorder. Moreover, we observe that CoFe-based pseudogap materials, such as partially ordered Co-Fe-Ge and Co-Fe-B alloys, can reach similar values of the spin polarization. By using the unique features of these metals we vary the number of possible spin-flip channels, which allows us to pinpoint and control the half-metals’ electronic structure and its influence on the elementary mechanisms of ultrafast demagnetization.

  14. 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.

  15. 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.

  16. 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. PMID:27156360

  17. 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.

  18. 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.

  19. 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.

  20. Hyperfine magnetic field on Cd-111 in Heusler alloys Co2MnZ (Z = Si, Ga, Ge, Sn)

    NASA Technical Reports Server (NTRS)

    Jha, S.; Mitros, C.; Lahamer, Amer; Yehia, Sherif; Julian, Glenn M.

    1989-01-01

    The time differential perturbed angular correlation method has been used to measure, as a function of temperature, the hyperfine magnetic field at Cd sites in the Heusler alloys Co2MnZ (Z = Si, Ga, Ge, Sn). The hyperfine fields, normalized to the total magnetic moment per formula unit, show an approximately linear trend toward more positive values with increasing lattice parameter.

  1. Correlation between processing conditions, microstructure and charge transport in half-Heusler alloys

    SciTech Connect

    Makongo, Julien P.A.; Zhou, Xiaoyuan; Misra, Dinesh K.; Uher, Ctirad; Poudeu, Pierre F.P.

    2013-05-01

    Five bulk samples of n-type Zr₀.₂₅Hf₀.₇₅NiSn₀.₉₇₅Sb₀.₀₂₅ half-Heusler (HH) alloy were fabricated by reacting elemental powders via (1) high temperature solid state (SS) reaction and (2) mechanical alloying (MA), followed by densification using spark plasma sintering (SPS) and/or hot pressing (HP). A portion of the sample obtained by SS reaction was mechanically alloyed before consolidation by hot pressing (SS–MA–HP). X-ray powder diffraction and transmission electron microscopy studies revealed that all SS specimen (SS–SPS, SS–HP, SS–MA–HP) are single phase HH alloys, whereas the MA sample (MA–SPS) contains metallic nanoprecipitates. Electronic and thermal transport measurements showed that the embedded nanoprecipitates induce a drastic increase in the carrier concentration (n), a large decrease in the Seebeck coefficient (S) and a marginal decrease in the lattice thermal conductivity (κl) of the MA–SPS sample leading to lower ZT values when compared to the SS–HP samples. Constant values of S are observed for the SS series regardless of the processing method. However, a strong dependence of the carrier mobility (μ), electrical conductivity (σ) and κl on the processing and consolidation method is observed. For instance, mechanical alloying introduces additional structural defects which enhance electron and phonon scattering leading to moderately low values of μ and large reduction in κl. This results in a net 20% enhancement in the figure of merit (ZT=0.6 at 775 K). HH specimen of the same nominal composition with higher ZT is anticipated from a combination of SS reaction, MA and SPS (SS–MA–SPS). - Graphical abstract: In half-Heusler alloys, thermopower values are insensitive to processing method, whereas carrier mobility (μ), electrical conductivity (σ), and κl strongly dependent on the microstructure which in turn is altered by the synthesis, processing and

  2. Anti-site disorder and improved functionality of Mn₂NiX (X = Al, Ga, In, Sn) inverse Heusler alloys

    SciTech Connect

    Paul, Souvik; Kundu, Ashis; Ghosh, Subhradip; Sanyal, Biplab

    2014-10-07

    Recent first-principles calculations have predicted Mn₂NiX (X = Al, Ga, In, Sn) alloys to be magnetic shape memory alloys. Moreover, experiments on Mn₂NiGa and Mn₂NiSn suggest that the alloys deviate from the perfect inverse Heusler arrangement and that there is chemical disorder at the sublattices with tetrahedral symmetry. In this work, we investigate the effects of such chemical disorder on phase stabilities and magnetic properties using first-principles electronic structure methods. We find that except Mn₂NiAl, all other alloys show signatures of martensitic transformations in presence of anti-site disorder at the sublattices with tetrahedral symmetry. This improves the possibilities of realizing martensitic transformations at relatively low fields and the possibilities of obtaining significantly large inverse magneto-caloric effects, in comparison to perfect inverse Heusler arrangement of atoms. We analyze the origin of such improvements in functional properties by investigating electronic structures and magnetic exchange interactions.

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    Heulser alloys Fe2Cr1-xCoxSi (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 × 106 erg/cm3. 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 Fe2CrSi (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.

  4. Magnetic states of Co-, Fe- and Mn-atoms in some Heusler alloys

    NASA Astrophysics Data System (ADS)

    Kido, M.; Ido, H.; Kido, G.

    1992-02-01

    Magnetic and thermal measurements have been made for the Heusler-type alloys Co 2TiSn and Co 2TiAl. The magnetic behaviour of Co 2TiSn was found to be of a typical localized character, and the Co moment has been estimated from the saturation magnetization to be 0.99μ B(=μ f), which agrees well with the Co moment of 1.0μ B(=μ p) estimated by applying the Curie-Weiss law to the observed susceptibility (χ) vs temperature ( T) curve above TC. The magnetic behaviour of Co 2TiAl is similar to that of Co 2TiSn, however, μ p = 0.44μ B is a little larger than μ f = 0.37μ B. The difference between the magnetic properties of the above two alloys is discussed.

  5. Structural and magnetic properties of He+ irradiated Co2MnSi Heusler alloys

    NASA Astrophysics Data System (ADS)

    Abdallah, I.; Ratel-Ramond, N.; Magen, C.; Pecassou, B.; Cours, R.; Arnoult, A.; Respaud, M.; Bobo, J. F.; BenAssayag, G.; Snoeck, E.; Biziere, N.

    2016-04-01

    We have investigated the atomic disorder induced by a 150 keV He+ ion irradiation in a 40 nm thick Co2MnSi Heusler alloy. Disorder parameters on each atomic site are deduced from normal and anomalous x-ray diffraction measurements with Co and Cu Kα sources. While the film grows mainly in the L21 phase with inclusion of B2 grains, we observe an increase of both the Mn–Si and Co–Mn exchanges with the ion fluence. HAADF-STEM analysis demonstrates that the increase in Mn–Si disorder corresponds to a growing size of the B2 grains while the Co–Mn exchange is accounted for a D03 disorder type in the L21 matrix. These structural modifications are shown to decrease the average magnetization of the alloy, which is due to D03 disorder and local defects induced by irradiation.

  6. Large Enhancements in Thermopower and Electrical Conductivity in Nano-structured Half-Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Page, Alexander; van der Ven, Anton; Poudeu, Pierre; Uher, Ctirad

    2014-03-01

    Recent improvements have often been made to thermoelectric materials by adding nano-structures in order to scatter heat carrying phonons, however, the reduction in thermal conductivity is accompanied by large drops in the electrical conductivity caused by mobility reductions. In this work we show that Half-Heusler (HH) alloys can be combined with nano-scale Full-Heusler (FH) inclusions to simultaneously improve the power factor and reduce thermal conductivity. HH structures are of the form MNiSn and MCoSb (M = Ti, Zr, or Hf) and the FH counterparts are created by filling the vacancies on the Ni or Co planes respectively, giving MNi2Sn and MCo2Sb. Experimental results show FH nano-inclusions were coherently integrated into the matrix HH material resulting in enhanced ZT which is attributed to energy filtering effects that occur at the HH-FH grain boundaries as well as moderate reductions in thermal conductivity by nano-inclusion phonon scattering. Ab Initio calculations, in combination with a cluster expansion, are used to test the stability of FH structures in HH matrix and create thermodynamic pseudo-binary phase diagram for MNiSn-MNi2Sn compositions, elucidating the possibilities for future approaches to enhance ZT.

  7. 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.

  8. Electronic and Magneto-Transport Across the Heusler Alloy (Co2FeAl)/ p-Si Interfacial Structure

    NASA Astrophysics Data System (ADS)

    Kumar, Arvind; Srivastava, P. C.

    2014-02-01

    Electronic and magneto-transport across the Heusler alloy Co2FeAl (CFA)/ p-Si structure have been studied. The morphology of the Heusler alloy film surface has also been characterized by atomic force microscopy and magnetic force microscopy (MFM). X-ray diffraction data revealed formation of the CFA alloy phase with the L21 structure. MFM results revealed formation of a fine domain structure of average size ˜10 nm and magnetic signal strength 0.23°. The I- V characteristics are strongly temperature-dependent between ˜80 K and 300 K for forward bias, compared with weak temperature dependence on reversing the polarity. At low temperature the I- V characteristics have the features of a backward diode. The observed strong temperature dependence is because of thermionic emission of carriers across the interface. The weak temperature dependence is because of dominant field-emission tunnelling of carriers across the interface. Large magnetic field sensitivity of the reverse current has also been observed. The observed magnetic field sensitivity for the reverse current shows the involvement of electronic spin in transport across the interface, from the Heusler alloy to the silicon. An MR of ˜35% in the presence of a magnetic field was estimated from the I- V data. The study has shown that spin-dependent tunnel transport from the CFA alloy to silicon across the interface results in the observed value of MR, which seems to be because of spin scattering.

  9. First-principles study on the effect of defects on the electronic and magnetic properties of the Ti2NiAl inverse Heusler alloy

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    The effect of atomic antisite and swap defects on the electronic and magnetic properties of Ti2NiAl inverse Heusler alloy is investigated by the first-principles calculations within density functional theory. In the ordered Ti2NiAl alloy, there are eight antisites and five swaps which are established by the replacement of an atom by another and the exchange in positions of atoms, respectively. The NiTi(A) antisite is found to be the most probable defect due to the lowest formation energy, whereas the least probable defects are the AlTi(A)/Ti(B) and NiAl/Ti(B) antisites as well as Ni-Ti(A) and Al-Ti(B) swaps due to the higher formation energies compared with NiTi(A) antisite. The TiNi/Al and AlNi antisites as well as Al-Ti(A)/Ni and Ni-Ti(B) swaps are highly unlikely to be formed due to the positive values of formation energy. Moreover, we deduce from the relative binding energy of the swap with respect to their antisites that the Ni prefers atomic antisite to site swap, while Al prefers site swap to atomic antisite. The spin polarization is markedly reduced in Ni/AlTi(B) antisite as well as Ni-Ti(A) and Al-Ti(B) swaps due to the occurrence of defect states at the Fermi level, while a very high spin polarization is obtained for Ni/AlTi(A) antisites and only the NiAl antisite retains the half-metallicity with a perfect spin polarization. The magnetic moments of all the likely defected structures decrease in comparison to the ordered Ti2NiAl mainly due to the decrease of local magnetic moments of the defect atom and its near neighbors.

  10. 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.

  11. 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.

  12. Static and dynamic magnetic properties of epitaxial Co2FeAl Heusler alloy thin films

    NASA Astrophysics Data System (ADS)

    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 Co2FeAl 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 °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/cm3, and Cr buffered sample displays a magnetization saturation of 1032 ± 40 emu/cm3. Damping factor was studied by strip-line ferromagnetic resonance measures. We observed a maximum value for the MgO buffered sample of about 8.5 × 10-3, and a minimum value of 3.8 × 10-3 for the Cr buffered one.

  13. Implicit measurement of the latent heat in a magnetocaloric NiMnIn Heusler alloy

    NASA Astrophysics Data System (ADS)

    Ghahremani, Mohammadreza; ElBidweihy, Hatem; Bennett, Lawrence H.; Della Torre, Edward; Zou, Min; Johnson, Francis

    2013-05-01

    The latent heat linked with the first-order transformation of a NiMnIn Heusler alloy has been studied through direct measurements of the adiabatic temperature change, ΔTad, during magnetization process. The experimental procedure used guarantees independent data points and negates any contribution of hysteretic losses to the magnetocaloric effect. Thus, the differences between the magnitudes of ΔTad measurements during the magnetization with the initial temperature change directions from low-to-high and high-to-low are solely attributed to the latent heat exchange, which accompanies the irreversible structural first-order transformation. An estimate of the latent heat inducing such differences is about 0.292 J/g.

  14. Electron spin resonance probed competing states in NiMnInSi Heusler alloy

    NASA Astrophysics Data System (ADS)

    Chen, Y. S.; Lin, J. G.; Titov, I. S.; Granovsky, A. B.

    2016-06-01

    Shape memory Heusler alloy Ni50Mn35In12Si3 is investigated with electron spin resonance (ESR) technique in a temperature range of 200-300 K. ESR is a dynamic probe allowing us to separate the responses from various magnetic phases, thus to study the complex phase transitions. The sample shows three transition temperatures: TcA (271 K), TM (247 K) and TcM (212 K), where TcA is the Curie temperature of austenitic phase, TM and TcM are the temperatures of magnetostructural martensitic transition and the Curie temperature of martensitic phase, respectively. Furthermore, ESR data reveals the coexistence of two magnetic modes in whole temperature range of 200-300 K. Particularly in martensitic phase, two magnetic modes are attributed to two different kinds of lattice deformation, the slip and twinning deformations.

  15. Exchange bias effects in Heusler alloy Ni2MnAl/Fe bilayers

    NASA Astrophysics Data System (ADS)

    Tsuchiya, Tomoki; Kubota, Takahide; Sugiyama, Tomoko; Huminiuc, Teodor; Hirohata, Atsufumi; Takanashi, Koki

    2016-06-01

    Ni2MnAl Heusler alloy thin films were epitaxially grown on MgO(1 0 0) single crystal substrates by ultra-high-vacuum magnetron sputtering technique. X-ray diffraction and transmission electron microscopy observation revealed that the structures of all the Ni2MnAl thin films were B2-ordered regardless of the deposition temperature ranging from room temperature to 600 °C. The temperature dependence of electrical resistivity showed a kink about 280 K, which was consistent with a reported value of the Néel temperature for antiferromagnetic B2-Ni2MnAl. The magnetization curves of Ni2MnAl/Fe bilayer samples showed a shift caused by the interfacial exchange interaction at 10 K. The maximum value of the exchange bias field H ex was 55 Oe corresponding to the exchange coupling energy J k of 0.03 erg cm‑2.

  16. 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.

  17. Nature of electron correlation and hybridization in NixCu1-xMnSb Heusler alloys

    NASA Astrophysics Data System (ADS)

    Sarkar, I.; Yusuf, S. M.; Halder, M.; Gloskovskii, A.; Drube, W.

    2016-08-01

    The electronic structure of Heusler alloys having mixed magnetic phases, comprising of vicinal anti-ferromagnetic and ferromagnetic orders, is of great significance. We present the results of an electronic structure study on NixCu1-xMnSb Heusler alloys, using Mn-2p core-level photoemission spectroscopy. Room temperature data in the paramagnetic phase reveal a non-monotonic variation of both electron correlation strength and conduction-band hybridization such that the former enhances while the latter weakens for compositions showing a mixed phase relative to compositions at the phase boundaries to the ordered phases. The results suggest a possible electronic driving force for settling mixed-magnetic phases.

  18. 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.

  19. Stability analysis of the martensitic phase transformation in Co2NiGa Heusler alloy

    NASA Astrophysics Data System (ADS)

    Talapatra, Anjana; Arróyave, Raymundo; Entel, Peter; Valencia-Jaime, I.; Romero, Aldo H.

    2015-08-01

    Phase competition and the subsequent phase selection are important characteristics of alloy systems exhibiting numerous states of distinct symmetry but comparable energy. The stoichiometric Co2NiGa Heusler alloy exhibits a martensitic transformation with concomitant reduction in symmetry from an austenitic L 21 phase (cubic) to a martensitic L 10 phase (tetragonal). A structural search was carried out for this alloy and it showed the existence of a number of structures with monoclinic and orthorhombic symmetry with ground state energies comparable to and even less than that of the L 10 structure, usually reported as the ground state at low temperatures. We describe these structures and focus in particular on the structural transition path from the L 21 to tetragonal and orthorhombic structures for this material. Calculations were carried out to study the Bain (L 21-L 10 ) and Burgers (L 21-hcp ) transformations. The barrierless Burgers path yielded a stable martensitic phase with orthorhombic symmetry (O ) with energy much lower—beyond the expected uncertainty of the calculation methods—than the known tetragonal L 10 martensitic structure. This low-energy structure (O ) has yet to be observed experimentally and it is thus of scientific interest to discern the cause for the apparent discrepancy between experiments and calculations. It is postulated that the Co2NiGa Heusler system exhibits a classic case of the phase selection problem: although the unexpected O phase may be relatively more stable than the L 10 phase, the energy barrier for the (L 21-O ) transformation may be much higher than the barrier to the (L 21-L 10 ) transformation. To validate this hypothesis, the stability of this structure was investigated by considering the contributions of elastic and vibrational effects, configurational disorder, magnetic disorder, and atomic disorder. The calculations simulating the effect of magnetic disorder/high temperature as well as the atomic disorder

  20. Synthesis and characterization of Co2FeAl Heusler alloy nanoparticles

    NASA Astrophysics Data System (ADS)

    Kumar, Arvind; Srivastava, P. C.

    2013-10-01

    Heusler alloy Co2FeAl (CFA) nanoparticles have been synthesized by reducing a mixture of the precursors: CoCl2·6H2O, Fe(NO3)3·9H2O and AlCl3·6H2O under H2 atmosphere. XRD, SEM and TEM techniques have been used for the characterization of the prepared material. XRD and SAED data from TEM show the formation of mixed phases of L21, B2 and A2 type crystal structure of the alloy. The estimated particle size from XRD data and TEM micrograph has been found in the range of 10 nm to 50 nm. The saturation magnetization has been found of 115 emu/g from M-H characteristics which is close to its bulk value of saturation magnetization. Chemical composition of the elements has also been estimated from EDAX, which shows a ratio of Co:Fe:Al as 2.12:1.06:0.81.

  1. On the Challenges of Reducing Contact Resistances in Thermoelectric Generators Based on Half-Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Ngan, Pham Hoang; Van Nong, Ngo; Hung, Le Thanh; Balke, Benjamin; Han, Li; Hedegaard, Ellen Marie Jensen; Linderoth, Søren; Pryds, Nini

    2016-01-01

    A method using fast hot pressing to join half-Heusler (HH) thermoelectric materials directly to an electrical current collector (Ag electrode) without using a third filler material is introduced. The compositions of the HH alloys used are Hf0.5Zr0.5CoSn0.2Sb0.8 and Ti0.6Hf0.4NiSn for p- and n-type, respectively. Using this method, the quality of the HH-electrode contacts is improved due to their low electrical contact resistance and less reaction-diffusion layer. The microstructure and chemical composition of the joints were examined using a scanning electron microscope equipped with energy-dispersive x-ray analysis. The electrical characteristics of the interfaces at the contacts were studied based on electrical contact resistance and Seebeck scanning microprobe measurements. In this paper, we show that joining the HH to a Ag electrode directly using fast hot pressing resulted in lower contact resistance and better performance compared with the method of using active brazing filler alloy.

  2. 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.

  3. 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}.

  4. 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.

  5. Spin transport at high temperatures in epitaxial Heusler alloy/n-GaAs lateral spin valves

    NASA Astrophysics Data System (ADS)

    Peterson, Timothy A.; Christie, Kevin D.; Patel, Sahil J.; Crowell, Paul A.; Palmstrøm, Chris J.

    2015-03-01

    We report on electrical injection and detection of spin accumulation in ferromagnet/ n-GaAs lateral spin-valve devices, observed up to and above room temperature. The ferromagnet in these measurements is the Heusler alloy Co2FeSi, and the semiconductor channel is GaAs doped at 3 ×1016 cm-3. The spin signal is enhanced by operating the detection contact under forward bias. The enhancement originates from drift effects at low-temperatures and an increase of the detection efficiency at all temperatures. The detector bias dependence of the observed spin-valve signal is interpreted by taking into account the quantum well (QW) which forms in the degenerately doped region immediately behind the Schottky tunnel barrier. In particular, we believe the QW is responsible for the minority spin accumulation (majority spin current) under large forward bias. The spin diffusion length and lifetime are determined by measuring the separation dependence of the non-local spin valve signal in a family of devices patterned by electron beam lithography. A spin diffusion length of 700 nm and lifetime of 46 picoseconds are found at a temperature of 295 K. This work was supported by the NSF under DMR-1104951, the NSF MRSEC program and C-SPIN, a SRC STARNET center sponsored by MARCO and DARPA.

  6. Perpendicular magnetic anisotropy in Fe2Cr1 - xCoxSi Heusler alloy

    NASA Astrophysics Data System (ADS)

    Wang, Yu-Pu; Qiu, Jin-Jun; Lu, Hui; Ji, Rong; Han, Gu-Chang; Teo, Kie-Leong

    2014-12-01

    Perpendicular magnetic anisotropy (PMA) was achieved in annealed Fe2Cr1 - xCoxSi (FCCS) Heusler alloys with different Co compositions x. The Co composition is varied to tune the Fermi level in order to achieve both higher spin polarization and better thermal stability. The PMA is thermally stable up to 400 oC for FCCS with x = 0, 0.3, 0.5 and 350 oC for FCCS with x = 0.7, 0.9, 1. The thickness of FCCS films with PMA ranges from 0.6 to 1.2 nm. The annealing temperature and FCCS thickness are found to greatly affect the PMA. The magnetic anisotropy energy density KU is 2.8  ×  106 erg cm-3 for 0.8 nm Fe2CrSi, and decreases as the Co composition x increases, suggesting that the PMA induced at the FCCS/MgO interface is dominated by the contribution of Fe atoms. There is a trade-off between high spin polarization and strong PMA by adjusting the Co composition.

  7. Electronic structure of Co-Ni-Ga Heusler alloys studied by resonant photoemission

    SciTech Connect

    Baral, Madhusmita Banik, Soma Ganguli, Tapas Chakrabarti, Aparna Deb, S. K.; Thamizhavel, A.; Wadikar, Avinash; Phase, D. M.

    2014-04-24

    The electronic structures of Co{sub 2.01}Ni{sub 1.05}Ga{sub 0.94} and Co{sub 1.76}Ni{sub 1.46}Ga{sub 0.78} Heusler alloys have been investigated by resonant photoemission spectroscopy across the 3p-3d transition of Co and Ni. For the Ni excess composition Co{sub 1.76}Ni{sub 1.46}Ga{sub 0.78}, the valence band peak shows a shift of 0.25 eV as compared to the near stoichiometric composition Co{sub 2.01}N1{sub 1.05}Ga{sub 0.94}. Also an enhancement is observed in the Ni related satellite features in the valence band for the Ni excess composition. Due to hybridization of Co and Ni 3d states in these systems, the Co and Ni 3p-3d resonance energies are found to be higher as compared to Co and Ni metals. Theoretical first principle calculation is performed to understand the features in the valence band and the shape of the resonance profile.

  8. 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'. PMID:27402934

  9. Growth temperature dependent structural and magnetic properties of epitaxial Co2FeAl Heusler alloy films

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

    The structural and magnetic properties of a series of Co2FeAl Heusler alloy films grown on GaAs(001) substrate by molecular beam epitaxy have been studied. The epitaxial Co2FeAl films with an ordered L21 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 L21 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.

  10. Modelling current-induced magnetization switching in Heusler alloy Co2FeAl-based spin-valve nanopillar

    NASA Astrophysics Data System (ADS)

    Huang, H. B.; Ma, X. Q.; Liu, Z. H.; Zhao, C. P.; Chen, L. Q.

    2014-04-01

    We investigated the current-induced magnetization switching in a Heusler alloy Co2FeAl-based spin-valve nanopillar by using micromagnetic simulations. We demonstrated that the elimination of the intermediate state is originally resulted from the decease of effective magnetic anisotropy constant. The magnetization switching can be achieved at a small current density of 1.0 × 104 A/cm2 by increasing the demagnetization factors of x and y axes. Based on our simulation, we found magnetic anisotropy and demagnetization energies have different contributions to the magnetization switching.

  11. 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.

  12. 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.

  13. Electrical properties of ferromagnetic Ni{sub 2}MnGa and Co{sub 2}CrGa Heusler alloys

    SciTech Connect

    Kourov, N. I. Marchenkov, V. V.; Pushin, V. G.; Belozerova, K. A.

    2013-07-15

    The electrical properties of ferromagnetic Ni{sub 2}MnGa and Co{sub 2}CrGa Heusler alloys are measured in the temperature range 4-900 K. The effect of the energy gap near the Fermi level in the electronic spectrum on the behavior of electrical resistivity and absolute differential thermopower is discussed.

  14. Effect of Off-Stoichiometry on the Thermoelectric Properties of Heusler-Type Fe2VAl Sintered Alloys

    NASA Astrophysics Data System (ADS)

    Mikami, M.; Inukai, M.; Miyazaki, H.; Nishino, Y.

    2016-03-01

    Heusler-type Fe2V1- x Al1+ x sintered alloys with micrometer-sized grains were fabricated by the powder metallurgical process using mechanical alloying and pulse-current sintering. Both positive (˜90 μV/K) and negative (˜-140 μV/K) Seebeck coefficients were obtained for the composition ranges of x > 0 and x < 0, respectively, resulting from a Fermi level shift caused by the change in the valence electron concentration. The electrical resistivity was reduced by the carrier doping effect, especially at lower temperatures, resulting in an increased thermoelectric power factor of 2.8 mW/m-K2 for the p-type alloy with x = 0.06 and 5.0 mW/m-K2 for the n-type alloy with x = -0.06. In addition, the lattice thermal conductivity decreased with | x| because of phonon scattering at crystal lattice defects induced by the off-stoichiometry. Consequently, the thermoelectric figure of merit, ZT, was enhanced and reached 0.07 for p-type alloys with 0.06 < x < 0.15 and 0.18 for n-type alloys with -0.15 < x < -0.10 around 500 K. The ZT value was especially enhanced at higher temperatures by the off-stoichiometric composition control, which could extend the range of heat source temperatures for thermoelectric power generation applications using this alloy.

  15. 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.

  16. 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.

  17. The effects of substituting Ag for In on the magnetoresistance and magnetocaloric properties of Ni-Mn-In Heusler alloys

    NASA Astrophysics Data System (ADS)

    Pandey, Sudip; Quetz, Abdiel; Aryal, Anil; Dubenko, Igor; Samanta, Tapas; Mazumdar, Dipanjan; Stadler, Shane; Ali, Naushad

    2016-05-01

    The effect of substituting Ag for In on the structural, magnetocaloric, and thermomagnetic properties of Ni50Mn35In15-xAgx (x = 0.1, 0.2, 0.5, and 1) Heusler alloys was studied. The magnitude of the magnetization change at the martensitic transition temperature (TM) decreased with increasing Ag concentration. Smaller magnetic entropy changes (ΔSM) were observed for the alloys with larger Ag concentrations and the martensitic transition shifted to higher temperature. A shift of TM by about 25 K to higher temperature was observed for an applied hydrostatic pressure of P = 6.6 kbar with respect to ambient pressure. A large drop in resistivity was observed for large Ag concentration. The magnetoresistance was dramatically suppressed due to an increase in the disorder of the system with increasing Ag concentration. Possible mechanisms responsible for the observed behavior are discussed.

  18. 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.

  19. Dynamical Effects of the Martensitic Transition in Magnetocaloric Heusler Alloys from Direct Δ Tad Measurements under Different Magnetic-Field-Sweep Rates

    NASA Astrophysics Data System (ADS)

    Gottschall, T.; Skokov, K. P.; Scheibel, F.; Acet, M.; Zavareh, M. Ghorbani; Skourski, Y.; Wosnitza, J.; Farle, M.; Gutfleisch, O.

    2016-02-01

    Large magnetocaloric effects can be obtained in Ni-Mn-based Heusler alloys due to the magnetostructural transition between martensite and austenite. This phase transformation proceeds via nucleation and growth. By direct measurements of the adiabatic temperature change Δ Tad using different magnetic-field-sweeping rates from 0.01 up to 1500 T s-1 , we study the dynamic behavior of the two Heusler compounds Ni50 Mn35 In15 and Ni45 Mn37 In13 Co5 transforming near room temperature. From these experiments, we conclude that the nucleation process is rather slow in contrast to the relatively fast movement of the phase boundary between martensite and austenite. This is a limiting factor for cooling concepts operating at frequencies beyond 100 Hz. However, the dynamic effects of the transition are negligible in field rates typically used in magnetic refrigeration. These findings are essential considering the suitability of Heusler compounds for energy-efficient solid-state cooling.

  20. Disorder-induced cubic phase in Fe2-based Heusler alloys

    NASA Astrophysics Data System (ADS)

    Kiss, Janos; Chadov, Stanislav; Fecher, Gerhard H.; Felser, Claudia

    2013-06-01

    Based on the first-principles electronic structure calculations, we analyze the chemical and magnetic mechanisms stabilizing the cubic phase in Fe2-based Heusler materials, which were predicted to be tetragonal when being chemically ordered. In agreement with recent experimental data, we found that these compounds crystallize within the so-called “inverted” cubic Heusler structure perturbed by a certain portion of the intrinsic chemical disorder. Understanding of these mechanisms is a necessary step to guide the successful future synthesis of the stable Fe2-based tetragonal phases, which are promising candidates for the rare-earth-free permanent magnets.

  1. Performance analysis of STT-RAM with cross shaped free layer using Heusler alloys

    NASA Astrophysics Data System (ADS)

    Bharat Kumary, Tangudu; Ghosh, Bahniman; Awadhiya, Bhaskar; Verma, Ankit Kumar

    2016-01-01

    We have investigated the performance of a spin transfer torque random access memory (STT-RAM) cell with a cross shaped Heusler compound based free layer using micromagnetic simulations. We have designed a free layer using a Cobalt based Heusler compound. Simulation results clearly show that the switching time from one state to the other state has been reduced, also it has been found that the critical switching current density (to switch the magnetization of the free layer of the STT RAM cell) is reduced.

  2. 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.

  3. 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.

  4. 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

  5. Half-metal CPP GMR sensor for magnetic recording

    NASA Astrophysics Data System (ADS)

    Diao, Z.; Chapline, M.; Zheng, Y.; Kaiser, C.; Ghosh Roy, A.; Chien, C. J.; Shang, C.; Ding, Y.; Yang, C.; Mauri, D.; Leng, Q.; Pakala, M.; Oogane, M.; Ando, Y.

    2014-04-01

    Current-perpendicular-to-plane (CPP) giant magnetoresistance in magnetic CoFeMnSi Heusler alloy based spin valves and its potential application for high areal density recording are investigated, given that film stack design and crystalline structure matching during film growth are considered. Modeling of electron transport in spin valves predicts the CPP GMR of up to 130% and 25% in pseudo and antiferromagnet pinned spin valves at large bulk diffusive scattering asymmetry in Heusler alloy layers. Experimentally, the testing structures of pseudo spin valves, which have the L21 ordered Huesler alloy layers grown on single crystal MgO substrates, were built and demonstrate the CPP GMR of 55% or larger with ΔRA≥27.5 mΩ μm2. CPP GMR reader sensors were fabricated based on antiferromagnet pinned spin valves using the same Huesler alloy materials albeit on AlTiC wafers, with narrow track widths of down to 35 nm. The CPP GMR obtained is up to 13% (18%, ΔRA=9.0 mΩ μm2 after correction of current distribution in device). Reader test results show that the low frequency track averaged output amplitude is 3.14 mV with the electrical SNR=28 dB. These read heads have the transition width of readback waveform T50 of ~22 nm and the magnetic read track width of 35.6 nm. The obtained on-track bit error rate is close to 10-3 decade at a linear density of 1800 KFCI, potentially realizing a magnetic recording with an areal density of up to 800 Gb/in2.

  6. Structural and magnetic properties of ion beam sputtered Co2FeAl full Heusler alloy thin films

    NASA Astrophysics Data System (ADS)

    Husain, Sajid; Kumar, Ankit; Chaudhary, Sujeet; Svedlindh, Peter

    2016-05-01

    Co2FeAl full Heusler alloy thin films grown at different temperatures on Si(100) substrates using ion beam sputtering system have been investigated. X-ray diffraction (XRD) patterns revealed the A2 disordered phase in these films. The deduced lattice parameter slightly increases with increase in the growth temperature. The saturation magnetization it is found to increase with increase in growth temperature. The magnetic anisotropy has been studied using angle dependent magneto-optical Kerr effect. In the room temperature deposited film, the combination of cubic and uniaxial anisotropy have been observed with weak in-plane uniaxial anisotropy which increases with growth temperature. The uniaxial anisotropy is attributed to the anisotropic interfacial bonding in these Co2FeAl /Si(100) heterostructures.

  7. Magnetic Tunnel Junctions with Perpendicular Anisotropy Using a Co2FeAl Full-Heusler Alloy

    NASA Astrophysics Data System (ADS)

    Wen, Zhenchao; Sukegawa, Hiroaki; Kasai, Shinya; Hayashi, Masamitsu; Mitani, Seiji; Inomata, Koichiro

    2012-06-01

    We fabricated perpendicularly magnetized magnetic tunnel junctions (p-MTJs) with an ultrathin Co2FeAl (CFA) full-Heusler alloy electrode having large interface magnetic anisotropy of CFA/MgO. An out-of-plane tunnel magnetoresistance (TMR) ratio of 53% at room temperature was observed in CFA/MgO/Co20Fe60B20 p-MTJs. By inserting a 0.1-nm-thick Fe (Co50Fe50) layer between the MgO and Co20Fe60B20 layers, The TMR ratio was significantly enhanced to 91% (82%) due to the improved interface. The bias voltage dependence of differential conductance did not clearly show coherent tunneling characteristics for ultrathin CFA-MTJs, suggesting that a higher TMR ratio may be achieved by improving the B2 ordering of CFA and/or interface structure.

  8. 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.

  9. Magnetic and Magnetocaloric Properties in Non-Stoichiometric Gallium Deficient Ni2MnGa1-x Heusler Alloys

    NASA Astrophysics Data System (ADS)

    Madden, Alexander; Corrigan, Mollie; Barton, Linda

    Magnetic data show that off-stoichiometric gallium deficient Heusler alloys of the form Ni2MnGa1-x have structural martensite transition temperatures that increase strongly with x, while their ferromagnetic Curie temperatures remain nearly unchanged. The martensite transition approaches room temperature for x = 0 . 13 . Samples were prepared by rf induction heating. The influence of quenching and post annealing on magnetic properties, as well as structural grain sizes and magnetic domain structure, were investigated. Since the first order structural phase transition can be adjusted to any convenient temperature, these materials offer intriguing possibilities as magnetic refrigerants. Magnetocaloric properties were investigated by direct measurement of ΔT with the application of field ΔH .

  10. 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.

  11. 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.

  12. 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).

  13. 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.

  14. Efficient Spin Injector Scheme Based on Heusler Materials

    NASA Astrophysics Data System (ADS)

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

    2011-07-01

    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.

  15. 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.

  16. Over 50% reduction in the formation energy of Co-based Heusler alloy films by two-dimensional crystallisation

    SciTech Connect

    Sagar, James; Fleet, Luke R.; Walsh, Michael; Whear, Oliver; Huminiuc, Teodor; Lari, Leonardo; Boyes, Edward D.; Vick, Andrew; Hirohata, Atsufumi

    2014-07-21

    Crystalline formation of high magnetic-moment thin films through low-temperature annealing processes compatible with current semiconductor technologies is crucial for the development of next generation devices, which can utilise the spin degree of freedom. Utilising in-situ aberration corrected electron microscopy, we report a 235 °C crystallisation process for a Co-based ternary Heusler-alloy film whose initial nucleation is initiated by as few as 27 unit cells. The crystallisation occurs preferentially in the 〈111〉 crystalline directions via a two-dimensional (2D) layer-by-layer growth mode; resulting in grains with [110] surface normal and [111] plane facets. This growth process was found to reduce the crystallisation energy by more than 50% when compared to bulk samples whilst still leading to the growth of highly ordered grains expected to give a high degree of spin-polarisation. Our findings suggest that the 2D layer-by-layer growth minimises the crystallisation energy allowing for the possible implementation of highly spin-polarised alloy films into current chip and memory technologies.

  17. Over 50% reduction in the formation energy of Co-based Heusler alloy films by two-dimensional crystallisation

    NASA Astrophysics Data System (ADS)

    Sagar, James; Fleet, Luke R.; Walsh, Michael; Lari, Leonardo; Boyes, Edward D.; Whear, Oliver; Huminiuc, Teodor; Vick, Andrew; Hirohata, Atsufumi

    2014-07-01

    Crystalline formation of high magnetic-moment thin films through low-temperature annealing processes compatible with current semiconductor technologies is crucial for the development of next generation devices, which can utilise the spin degree of freedom. Utilising in-situ aberration corrected electron microscopy, we report a 235 °C crystallisation process for a Co-based ternary Heusler-alloy film whose initial nucleation is initiated by as few as 27 unit cells. The crystallisation occurs preferentially in the ⟨111⟩ crystalline directions via a two-dimensional (2D) layer-by-layer growth mode; resulting in grains with [110] surface normal and [111] plane facets. This growth process was found to reduce the crystallisation energy by more than 50% when compared to bulk samples whilst still leading to the growth of highly ordered grains expected to give a high degree of spin-polarisation. Our findings suggest that the 2D layer-by-layer growth minimises the crystallisation energy allowing for the possible implementation of highly spin-polarised alloy films into current chip and memory technologies.

  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. Magnetic and structural anisotropies of Co2FeAl Heusler alloy epitaxial thin films

    NASA Astrophysics Data System (ADS)

    Gabor, M. S.; Petrisor, T., Jr.; Tiusan, C.; Hehn, M.; Petrisor, T.

    2011-10-01

    This paper shows the correlation between chemical order, lattice strains, and magnetic properties of Heusler Co2FeAl films epitaxially grown on MgO(001). A detailed magnetic characterization is performed using vector-field magnetometery combined with a numerical Stoner-Wohlfarth analysis. We demonstrate the presence of three types of in-plane anisotropies: one biaxial, as expected for the cubic symmetry, and two uniaxial. The three anisotropies show different behavior with the annealing temperature. The biaxial anisotropy shows a monotonic increase. The uniaxial anisotropy that is parallel to the hard biaxial axes (related to chemical homogeneity) decreases, while the anisotropy that is supposed to have a magnetostatic origin remains constant.

  20. Simultaneous Large Enhancements in Thermopower and Electrical Conductivity of Bulk Nanostructured Half-Heusler Alloys

    SciTech Connect

    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.

    2011-10-04

    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.

  1. Thermodynamic stability, magnetism and half metallicity of Mn2CoAl/GaAs(0 0 1) interface

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

    Interface properties of the heterojunction which is composed of the inverse Heusler alloy Mn2 CoAl and semiconductor GaAs are investigated by employing the first-principles density functional simulations. Two kinds of interface structures, namely the top-type and bridge-type structure by connecting termination of nine Mn2 CoAl layers to the top of the As-terminated GaAs layer and bridge site between interface As atoms are respectively built. Our calculations reveal that, as for the structure with the same interface atoms, different atoms sitting directly on top of the interface As atom will lead to different interface magnetism and electronic structures. The calculated phase diagram reveals that the top-type structure including natural MnCo or MnAl termination is stable only when the interface Mn or interface Al atom directly locates on top of the As atom. Besides, bridge-type and top-type structures containing a pure Mn interface are always thermodynamically accessible regardless of values of the chemical potential of Mn and Co. The atom-resolved spin magnetic moments of most interface magnetic atoms are enhanced due to the rehybridization caused by symmetry breaking at the interface. Further analyses on electronic structures indicate that, owing to the interface effect, the interface half metallicity of all structures are completely destroyed. However, the top-type structure with MnAl termination where the interface Al atom directly sits on top of the As atom preserves the highest interface spin polarization of 80%, indicating that it has more advantages in spintronics application than other atomic terminations.

  2. Structural stability, half-metallicity and magnetism of the CoFeMnSi/GaAs(0 0 1) interface

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    The ferromagnet/semiconductor interface plays a crucial role in the performance of advanced magnetic tunnel junctions (MTJs) built of ferromagnetic electrodes and semiconductor as a spacer. We investigate the interface character between LiMgPbSb-type Heusler alloy CoFeMnSi and semiconductor GaAs by using the first-principles density functional simulations. In our calculations, we build two kinds of interface structures, namely the top-type and the bridge-type structure by connecting the termination of nine CoFeMnSi layers to the top of the As-terminated GaAs layer and the bridge site between interface As atoms, respectively. The calculated phase diagram indicated that the CoFe-terminated interface is more stable in the bridge-type structure than in the top-type structure, and a favored MnMn- or MnSi-terminated interface will appear in the top-type structure instead of the bridge-type structure under Fe-rich conditions. Besides, our calculation reveals that interface Mn and interface Fe atoms prefer to extend outward and their atom-resolved spin magnetic moments are enhanced due to the rehybridization caused by the symmetry breaking at the interface, while interface Co atoms shrink inward and their moments are decreased compared with the bulk value. Further analysis on DOS and PDOS indicates that owing to the interface effect, the half metallicity of CoFe-, MnSi-, and SiSi-terminated interfaces is completely destroyed. However, the MnMn-terminated interface in the top-type structure preserves 100% spin polarization, indicating that the CoFeMnSi/GaAs heterostructure with the top-type MnMn-terminated interface has more advantages than other atomic terminations in spintronics applications.

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

    SciTech Connect

    Lazpita, P.; Lograsso, T.; Schlagel, D. L.

    2014-01-27

    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. 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.

  4. Electric field tunability of microwave soft magnetic properties of Co2FeAl Heusler alloy film

    NASA Astrophysics Data System (ADS)

    Li, Shandong; Xu, Jie; Xue, Qian; Du, Honglei; Li, Qiang; Chen, Caiyun; Yang, Ru; Xie, Shiming; Liu, Ming; Nan, Tianxiang; Sun, Nian X.; Shao, Weiquan

    2015-05-01

    Co2FeAl Heusler alloy film with 100 nm in thickness was sputtered on (011)-cut lead zinc niobate-lead titanate (PZN-PT) single crystal slabs. It was revealed that this multiferroic laminate shows very large electric field (E-field) tunability of microwave soft magnetic properties. With the increase of electric field from 0 to 8 kV/cm on PZN-PT, the anisotropy field, HK, of the Co2FeAl film along [100] direction of PZN-PT is dramatically enhanced from 65 to 570 Oe due to the strong magnetoelectric (ME) coupling between ferromagnetic Co2FeAl film and ferroelectric substrate. At the same time, the damping constant α of Co2FeAl film dramatically decreases from 0.20 to 0.029. As a result, a significantly shift of self-biased ferromagnetic resonance frequency, fFMR, from 1.86 to 6.68 GHz with increment of 3.6 times was obtained. These features demonstrate that Co2FeAl/PZN-PT multiferroic laminate is promising in fabrication of E-field tunable microwave components.

  5. Correlation effect investigations on the Magneto-optical Kerr Spectra of Co-based Heusler alloys from first principles

    NASA Astrophysics Data System (ADS)

    Kim, Miyoung; Lim, Hanjo; Lee, Jae Il

    2011-03-01

    Here, we report our ab-initio calculational results on the electronic structures and magneto-optical (MO) properties of the ferromagnetic Co 2 Mn X full Heusler alloys. Employing the +U corrections for the transition metal 3 d bands in addition to the local density approximation (LDA), we investigate the correlation effect on the MO spectra in polar geometry as well as the detailed electronic structures using FLAPW method. Results show that the correlation effect results in a blue-shift of the peak positions and large enhancement of the low energy MO spectra, which are attributed to the increased t 2g - e g splitting of spin minority Co and Mn d - bands indicating the suppression of diagonal elements of optical conductivity at energy region of 1 ~ 2 eV where the interband transitions are forbidden. This work is supported by Korean Research Foundation Grant by MOEHRD (KRF 2007-412-J04001) and also by Basic Science Research Program through the National Research Foundation of Korea (NRF-2010-0005387).

  6. Modelling current-induced magnetization switching in Heusler alloy Co{sub 2}FeAl-based spin-valve nanopillar

    SciTech Connect

    Huang, H. B.; Ma, X. Q.; Liu, Z. H.; Zhao, C. P.; Chen, L. Q.

    2014-04-07

    We investigated the current-induced magnetization switching in a Heusler alloy Co{sub 2}FeAl-based spin-valve nanopillar by using micromagnetic simulations. We demonstrated that the elimination of the intermediate state is originally resulted from the decease of effective magnetic anisotropy constant. The magnetization switching can be achieved at a small current density of 1.0 × 10{sup 4} A/cm{sup 2} by increasing the demagnetization factors of x and y axes. Based on our simulation, we found magnetic anisotropy and demagnetization energies have different contributions to the magnetization switching.

  7. 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

  8. 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.

  9. 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

  10. Optical properties of heusler alloys Co2FeSi, Co2FeAl, Co2CrAl, and Co2CrGa

    NASA Astrophysics Data System (ADS)

    Shreder, E. I.; Svyazhin, A. D.; Belozerova, K. A.

    2013-11-01

    The results of an investigation of optical properties and the calculations of the electronic structure of Co2FeSi, Co2FeAl, Co2CrAl, and Co2CrGa Heusler alloys are presented. The main focus of our attention is the study of the spectral dependence of the real part (ɛ1) and imaginary part (ɛ2) of the dielectric constant in the range of wavelengths λ = 0.3-13 μm using the ellipsometric method. An anomalous behavior of the optical conductivity σ(ω) has been found in the infrared range in the Co2CrAl and Co2CrGa alloys, which differs substantially from that in the Co2FeSi and Co2FeAl alloys. The results obtained are discussed based on the calculations of the electronic structure.

  11. 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.

  12. Effect of an interface Mg insertion layer on the reliability of a magnetic tunnel junction based on a Co2FeAl full-Heusler alloy

    NASA Astrophysics Data System (ADS)

    Lee, Jung-Min; Kil, Gyu Hyun; Lee, Gae Hun; Choi, Chul Min; Song, Yun-Heub; Sukegawa, Hiroaki; Mitani, Seiji

    2014-04-01

    The reliability of a magnetic tunnel junction (MTJ) based on a Co2FeAl (CFA) full-Heusler alloy with a MgO tunnel barrier was evaluated. In particular, the effect of a Mg insertion layer under the MgO was investigated in view of resistance drift by using various voltage stress tests. We compared the resistance change during constant voltage stress (CVS) and confirmed a trap/detrap phenomenon during the interval stress test for samples with and without a Mg insertion layer. The MTJ with a Mg insertion layer showed a relatively small resistance change for the CVS test and a reduced trap/detrap phenomenon for the interval stress test compared to the sample without a Mg insertion layer. This is understood to be caused by the improved crystallinity at the bottom of the CFA/MgO interface due to the Mg insertion layer, which provides a smaller number of trap site during the stress test. As a result, the interface condition of the MgO layer is very important for the reliability of a MTJ using a full-Heusler alloy, and the the insert of a Mg layer at the MgO interface is expected to be an effective method for enhancing the reliability of a MTJ.

  13. 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.

  14. Magnetic and structural anisotropies in laser ablated epitaxial thin films of full-Heusler alloy Co2MnSi on SrTiO3

    NASA Astrophysics Data System (ADS)

    Pandey, Himanshu; Rout, P. K.; Budhani, R. C.

    2013-03-01

    We present the thickness dependent magnetic properties of laser ablated epitaxial Co2MnSi (CMS)Heusler alloy thin films grown on (001) oriented SrTiO3 substrate. In order to study the intrinsic magnetic anisotropy, a highly ordered single crystal thin film of Heusler alloys is necessary. This provides a unique opportunity to determine the behavior of magnetization reversal, and affect important properties such as the coercive field and remanence. The two important sources of the magnetic anisotropy are the magnetic dipolar interaction and the spin-orbit interaction. The strain in films due to the lattice mismatch with the substrate affects the shape anisotropy while spin-orbit coupling changes magneto-crystalline anisotropy. We have observed an in-plane biaxial compressive strain in the films which relaxes with increasing film thickness. Although the hysteresis loops show an in-plane easy axis for all films, the single-domain phase diagram reveals a gradual transition from in-plane to out-of-plane transition of magnetization as the film thickness is decreased. The magnetization starts to cant as film thickness start to decrease and we found a canting angle of ~ 31.8° with respect to the film plane for our thinnest 5 nm CMS films. We acknowledge support from DIT, DST, CSIR and IIT Kanpur.

  15. 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.

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

    SciTech Connect

    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.

  17. Hysteresis and magnetocaloric effect at the magnetostructural phase transition of Ni-Mn-Ga and Ni-Mn-Co-Sn Heusler alloys

    NASA Astrophysics Data System (ADS)

    Basso, Vittorio; Sasso, Carlo P.; Skokov, Konstantin P.; Gutfleisch, Oliver; Khovaylo, Vladimir V.

    2012-01-01

    Hysteresis features of the direct and inverse magnetocaloric effect associated with first-order magnetostructural phase transitions in Ni-Mn-X (X = Ga, Sn) Heusler alloys have been disclosed by differential calorimetry measurements performed either under a constant magnetic field, H, or by varying H in isothermal conditions. We have shown that the magnetocaloric effect in these alloys crucially depends on the employed measuring protocol. Experimentally observed peculiarities of the magnetocaloric effect have been explained in the framework of a model that accounts for different contributions to the Gibbs energy of austenitic gA and martensitic gM phases. Obtained experimental results have been summarized by plotting a phase fraction of the austenite xA versus the driving force gM-gA. The developed approach allows one to predict reversible and irreversible features of the direct as well as inverse magnetocaloric effect in a variety of materials with first-order magnetic phase transitions.

  18. 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.

  19. Monolayer MXenes: promising half-metals and spin gapless semiconductors

    NASA Astrophysics Data System (ADS)

    Gao, Guoying; Ding, Guangqian; Li, Jie; Yao, Kailun; Wu, Menghao; Qian, Meichun

    2016-04-01

    Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of graphene-like monolayer transition metal carbides and nitrides (also known as MXenes), we demonstrate using first-principles calculations that monolayers Ti2C and Ti2N exhibit nearly half-metallic ferromagnetism with the magnetic moments of 1.91 and 1.00μB per formula unit, respectively, while monolayer V2C is a metal with unstable antiferromagnetism, and monolayer V2N is a nonmagnetic metal. Interestingly, under a biaxial strain, there is a phase transition from a nearly half-metal to truly half-metal, spin gapless semiconductor, and metal for monolayer Ti2C. Monolayer Ti2N is still a nearly half-metal under a suitable biaxial strain. Large magnetic moments can be induced by the biaxial tensile and compressive strains for monolayer V2C and V2N, respectively. We also show that the structures of these four monolayer MXenes are stable according to the calculated formation energy and phonon spectrum. Our investigations suggest that, unlike monolayer graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes.

  20. Monolayer MXenes: promising half-metals and spin gapless semiconductors.

    PubMed

    Gao, Guoying; Ding, Guangqian; Li, Jie; Yao, Kailun; Wu, Menghao; Qian, Meichun

    2016-04-28

    Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of graphene-like monolayer transition metal carbides and nitrides (also known as MXenes), we demonstrate using first-principles calculations that monolayers Ti2C and Ti2N exhibit nearly half-metallic ferromagnetism with the magnetic moments of 1.91 and 1.00μB per formula unit, respectively, while monolayer V2C is a metal with unstable antiferromagnetism, and monolayer V2N is a nonmagnetic metal. Interestingly, under a biaxial strain, there is a phase transition from a nearly half-metal to truly half-metal, spin gapless semiconductor, and metal for monolayer Ti2C. Monolayer Ti2N is still a nearly half-metal under a suitable biaxial strain. Large magnetic moments can be induced by the biaxial tensile and compressive strains for monolayer V2C and V2N, respectively. We also show that the structures of these four monolayer MXenes are stable according to the calculated formation energy and phonon spectrum. Our investigations suggest that, unlike monolayer graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes. PMID:27074402

  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. Electronic structure and magnetic properties of disordered Co2FeAl Heusler alloy

    NASA Astrophysics Data System (ADS)

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

    2014-04-01

    The effects of disorder on the magnetic properties of Co2FeAl 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 Co2FeAl alloys, investigated by means of the KKR Green's-function method shows that the magnetic moment of the ordered structure is 5.08μB and is 5.10μB when disordered. However, a much higher magnetic moment of 5.74μB is observed experimentally.

  3. 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.

  4. 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. PMID:27541575

  5. Structural properties of the quaternary Heusler alloy Co2Cr1-xFexAl

    NASA Astrophysics Data System (ADS)

    Wurmehl, Sabine; Martins Alves, Maria C.; Morais, Jonder; Ksenofontov, Vadim; Teixeira, Sergio R.; Machado, Giovanna; Fecher, Gerhard H.; Felser, Claudia

    2007-03-01

    The quarternary substitutional series Co2Cr1-xFexAl was investigated by means of surface and bulk sensitive techniques in order to exploit its structural and compositional properties. Both bulk and powder samples of the alloy series were investigated to obtain specific information about this material. The long range order was determined by means of x-ray diffraction and neutron diffraction, while the site specific (short range) order was proved by extended x-ray absorption fine structure spectroscopy. The magnetic structure was investigated by Mössbauer spectroscopy in transmission and scattering modes in order to compare and separate powder and bulk properties. The chemical composition was analysed by means of x-ray photo emission spectroscopy combined with Auger electron spectroscopy depth profiling. The results from these methods are compared to get an insight into the differences between surface and bulk properties and the appearance of disorder in such alloys. The material shows an extremely high sensitivity to oxygen. In particular, powder materials show a high amount of oxygen contamination. Therefore, an additional oxide-mediated tunnel magneto-resistance may always contribute to measurements of magneto-resistive effects because the oxide layers will provide natural tunnelling barriers. In addition, the results suggest that thin films have to be produced under ultra-high vacuum conditions.

  6. 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

    2016-06-01

    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.

  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. Real space analysis of Compton profile of Heusler alloy Ni2TiAl

    NASA Astrophysics Data System (ADS)

    Sahariya, Jagrati; Mund, H. S.; Ahuja, B. L.

    2012-06-01

    Electron momentum density of Ni2TiAl alloy has been studied using Compton scattering technique. The experiment has been performed using 20 Ci 137Cs (661.65 keV) Compton spectrometer at an intermediate resolution of 0.34 a.u. To interpret the experimental data, we have calculated the Compton profiles using Hartree Fock and density functional theories within the frame work of linear combination of atomic orbitals (LCAO) method. The experimental data have been interpreted in term of autocorrelation function B(z) of the one electron wave function. The experimental B(z) function has been compared with the LCAO based theoretical B(z), to analyze the electronic and structural properties of Ni2TiAl.

  9. Antiferromagnetism in R u2Mn Z (Z =Sn ,Sb ,Ge ,Si ) full Heusler alloys: Effects of magnetic frustration and chemical disorder

    NASA Astrophysics Data System (ADS)

    Khmelevskyi, Sergii; Simon, Eszter; Szunyogh, László

    2015-03-01

    We present systematic theoretical investigations to explore the microscopic mechanisms leading to the formation of antiferromagnetism in R u2Mn Z (Z =Sn ,Sb ,Ge ,Si ) full Heusler alloys. Our study is based on first-principles calculations of interatomic Mn-Mn exchange interactions to set up a suitable Heisenberg spin model and on subsequent Monte Carlo simulations of the magnetic properties at finite temperature. The exchange interactions are derived from the paramagnetic state, while a realistic account of long-range chemical disorder is made in the framework of the coherent potential approximation. We find that in the case of the highly ordered alloys (Z =Sn and Sb), the exchange interactions derived from the perfectly ordered L 21 structure lead to Néel temperatures in excellent agreement with the experiments, whereas, in particular in the case of Si, the consideration of chemical disorder is essential to reproduce the experimental Néel temperatures. Our numerical results suggest that by improving a heat treatment of the samples to suppress the intermixing between the Mn and Si atoms, the Néel temperature of the Si-based alloys can potentially be increased by more than 30%. Based on calculated biquadratic exchange couplings, we evidence a lifting of degeneracy of the antiferromagnetic ground states on a frustrated face-centered-cubic lattice in the fully ordered compounds. Furthermore, we show that in strongly disordered R u2MnSi alloys, a distinct change in the antiferromagnetic ordering occurs.

  10. Lattice-matched magnetic tunnel junctions using a Heusler alloy Co2FeAl and a cation-disorder spinel Mg-Al-O barrier

    NASA Astrophysics Data System (ADS)

    Scheike, Thomas; Sukegawa, Hiroaki; Furubayashi, Takao; Wen, Zhenchao; Inomata, Koichiro; Ohkubo, Tadakatsu; Hono, Kazuhiro; Mitani, Seiji

    2014-12-01

    Perfectly lattice-matched magnetic tunnel junctions (MTJs) consisting of a Heusler alloy B2-Co2FeAl (CFA) electrode and a cation-disorder spinel (Mg-Al-O) barrier were fabricated by sputtering and plasma oxidation. We achieved a large tunnel magnetoresistance (TMR) ratio of 228% at room temperature (RT) (398% at 5 K) for the epitaxial CFA/MgAl-O/CoFe(001) MTJ, in which the effect of lattice defects on TMR ratios is excluded. With inserting a ultrathin (≤1.5 nm) CoFe layer between the CFA and Mg-Al-O, the TMR ratio further increased up to 280% at RT (453% at 5 K), which reflected the importance of controlling barrier-electrode interface states other than the lattice matching.

  11. Magnetization Dynamics Through Magnetoimpedance Effect in Isotropic Co2FeAl/Au/Co2FeAl Full-Heusler Alloy Trilayer Films

    NASA Astrophysics Data System (ADS)

    Assolin Corrêa, Marcio; Montardo Escobar, Vivian; Trigueiro-Neto, Osvaldo; Bohn, Felipe; Daiane Sossmeier, Kelly; Gomes Bezerra, Claudionor; Chesman, Carlos; Pearson, John; Hoffmann, Axel

    2013-09-01

    We investigate the magnetization dynamics in low damping parameter α systems by measuring the magnetoimpedance effect over a wide range of frequencies, from 0.1 to 3.0 GHz, in Co2FeAl/Au/Co2FeAl full-Heusler alloy trilayer films grown by magnetron sputtering on glass and MgO substrates. We show that the film produced on the glass substrate presents high magnetoimpedance performance, while that grown on the MgO substrate has low magnetoimpedance performance. Since both films are polycrystalline and have isotropic in-plane magnetic properties, we interpret the magnetoimpedance results in terms of the low damping parameter α and strain effects in the films. Thus, we verified that our films present good magnetoimpedance performance and showed that high performance can be achieved even in films with isotropic in-plane magnetic properties, since they present low damping parameter α.

  12. 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.

  13. Manipulating magnetic anisotropy of the ultrathin Co2FeAl full-Heusler alloy film via growth orientation of the Pt buffer layer

    NASA Astrophysics Data System (ADS)

    Wen, F. S.; Xiang, J. Y.; Hao, C. X.; Zhang, F.; Lv, Y. F.; Wang, W. H.; Hu, W. T.; Liu, Z. Y.

    2013-12-01

    The ultrathin films of Co2FeAl (CFA) full-Heusler alloy were prepared between two Pt layers on MgO single crystals by magnetron sputtering. By controlling the substrate temperature, different growth orientations of the Pt underlayers were realized, and their effects were investigated on the magnetic anisotropy of the ultrathin CFA film. It was revealed that different Pt orientations lead to distinctly different magnetic anisotropy for the sandwiched ultrathin CFA films. The Pt (111) orientation favors the perpendicular anisotropy, while the appearance of partial Pt (001) orientation leads to the quick decrease of perpendicular anisotropy and the complete Pt (001) orientation gives rise to the in-plane anisotropy. With the Pt (111) orientation, the temperature and thickness-induced spin reorientation transitions were investigated in the sandwiched ultrathin CFA films.

  14. 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

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-08-01

    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.

  17. High strain in polycrystalline Ni48.8Mn31.4Ga19.8 Heusler alloys under overlapped static and oscillating magnetic fields

    NASA Astrophysics Data System (ADS)

    Montanher, D. Z.; Pereira, J. R. D.; Cótica, L. F.; Gotardo, R. A. M.; Viana, D. S. F.; Garcia, D.; Eiras, J. A.; Santos, I. A.

    2014-09-01

    Martensitic polycrystalline Ni48.8Mn31.4Ga19.8 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.

  18. 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

  19. 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.

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

    PubMed

    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

  1. 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.

  2. Optimization of exchange bias in Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} Heusler alloy layers

    SciTech Connect

    Hirohata, Atsufumi; Izumida, Keisuke; Ishizawa, Satoshi; Nakayama, Tadachika; Sagar, James

    2014-05-07

    We have fabricated and investigated IrMn{sub 3}/Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} stacks to meet the criteria for future spintronic device applications which requires low-temperature crystallisation (<250 °C) and a large exchange bias H{sub ex} (>500 Oe). Such a system would form the pinned layer in spin-valve or tunnel junction applications. We have demonstrated that annealing at 300 °C which can achieve crystalline ordering in the Co{sub 2}FeAl{sub 0.5}Si{sub 0.5} layer giving ∼80% of the predicted saturation magnetisation. We have also induced an exchange bias of ∼240 Oe at the interface. These values are close to the above criteria and confirm the potential of using antiferromagnet/Heusler-alloy stacks in current Si-based processes.

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

    PubMed

    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

  4. 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.

  5. Basics and prospective of magnetic Heusler compounds

    NASA Astrophysics Data System (ADS)

    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. Co2-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 Mn2-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.

  6. 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.

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

    PubMed Central

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

    2015-01-01

    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. PMID:25950724

  8. Temperature-dependence of current-perpendicular-to-the-plane giant magnetoresistance spin-valves using Co2(Mn1-xFex)Ge Heusler alloys

    NASA Astrophysics Data System (ADS)

    Page, M. R.; Nakatani, T. M.; Stewart, D. A.; York, B. R.; Read, J. C.; Choi, Y.-S.; Childress, J. R.

    2016-04-01

    The properties of Co2(Mn1-xFex)Ge (CMFG) (x = 0-0.4) Heusler alloy magnetic layers within polycrystalline current-perpendicular-to-the plane giant magnetoresistance (CPP-GMR) spin-valves are investigated. CMFG films annealed at 220-320 °C exhibit partly ordered B2 structure with an order parameter SB2 = 0.3-0.4, and a lower SB2 was found for a higher Fe content. Nevertheless, CPP-GMR spin-valve devices exhibit a relatively high magnetoresistance ratio of ˜13% and a magnetoresistance-area product (ΔRA) of ˜6 mΩ μm2 at room temperature, which is almost independent of the Fe content in the CMFG films. By contrast, at low temperatures, ΔRA clearly increases with higher Fe content, despite the lower B2 ordering for increasing the Fe content. Indeed, first-principles calculations reveal that the CMFG alloy with a partially disordered B2 structure has a greater density of d-state at the Fermi level in the minority band compared to the Fe-free (Co2MnGe) alloy. This could explain the larger ΔRA measured on CMFG at low temperatures by assuming that s-d scattering mainly determines the spin asymmetry of resistivity as described in Mott's theory.

  9. 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.

  10. 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.

  11. 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.

  12. Designing a fully compensated half-metallic ferrimagnet

    NASA Astrophysics Data System (ADS)

    Žic, Mario; Rode, Karsten; Thiyagarajah, Naganivetha; Lau, Yong-Chang; Betto, Davide; Coey, J. M. D.; Sanvito, Stefano; O'Shea, Kerry J.; Ferguson, Ciaran A.; MacLaren, Donald A.; Archer, Thomas

    2016-04-01

    Recent experimental work on Mn2RuxGa demonstrates its potential as a compensated ferrimagnetic half metal (CFHM). Here we present a set of high-throughput ab initio density functional theory calculations and a detailed experimental characterization that enable us to correctly describe the nominal Mn2RuxGa thin films, in particular, with regard to site disorder and defects. We then construct models that accurately capture all the key features of the Mn-Ru-Ga system, including magnetic compensation and the spin gap at the Fermi level. We find that electronic doping is necessary, which is achieved with a Mn/Ga ratio smaller than two. Our study shows how composition and substrate-induced biaxial strain can be combined to design a ferrimagnetic half metal with a compensation point close to room temperature.

  13. Intrinsic half-metallicity in modified graphene nanoribbons.

    PubMed

    Dutta, Sudipta; Manna, Arun K; Pati, Swapan K

    2009-03-01

    We perform first-principles calculations based on density functional theory to study quasi-one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. The gradual increase in doping concentration takes the system finally to zigzag boron nitride nanoribbons (ZBNNRs). Our study reveals that for all doping concentrations the systems stabilize in antiferromagnetic ground states. Doping concentrations and dopant positions regulate the electronic structure of the nanoribbons, exhibiting both semiconducting and half-metallic behaviors as a response to the external electric field. Interestingly, our results show that ZBNNRs with a terminating polyacene unit exhibit half-metallicity irrespective of the ribbon width as well as applied electric field, opening a huge possibility in spintronics device applications. PMID:19392544

  14. Tunneling Anisotropic Magnetoresistance with Half-Metallic Electrodes

    NASA Astrophysics Data System (ADS)

    Burton, J. D.; Tsymbal, Evgeny Y.

    2015-03-01

    Tunneling anisotropic magnetoresistance (TAMR) is the difference in resistance of a magnetic tunnel junction due to a change in direction of the magnetization of one or both of the magnetic electrodes with respect to the flow of current, i.e. tunnel conductance for magnetization in the plane differs from magnetization out of the plane. The origin of the effect is spin-orbit coupling (SOC). We will present results of first-principles density functional calculations of the TAMR effect in a half-metallic material, i.e. a metal that has free carriers only in one spin channel. In particular we explore the TAMR effect in magnetic tunnel junctions with La0.7Sr0.3MnO3 (LSMO) electrodes and a SrTiO3 (STO) tunneling barrier. We find ~ 500% difference in resistance between magnetization in the plane and out of the plane. This large TAMR effect originates from the half-metallic nature of LSMO: when magnetization is out-of-plane SOC contributions to the transmission comes only from spin-flip scattering, which is still inherently small due to the half-metallicity. For in-plane magnetization, however, there is a large non-spin-flip SOC contribution to the conductance. The spin-flip vs. non-spin-flip dichotomy along with the orbital character of the states on the Fermi surface of LSMO leads to the large TAMR effect. This effect should be a general feature of half-metallic or highly spin-polarized magnetic electrodes and could open the door to enhanced spintronic device functionalities.

  15. Preparation of Co{sub 2}FeSn Heusler alloy films and magnetoresistance of Fe/MgO/Co{sub 2}FeSn magnetic tunnel junctions

    SciTech Connect

    Tanaka, M. A.; Ishikawa, Y.; Wada, Y.; Hori, S.; Murata, A.; Horii, S.; Yamanishi, Y.; Mibu, K.; Kondou, K.; Ono, T.; Kasai, S.

    2012-03-01

    To obtain magnetic tunnel junctions (MTJs) composed of non-equilibrium alloy, Co{sub 2}FeSn films were prepared by atomically controlled alternate deposition at various substrate temperatures. X-ray diffraction patterns and Moessbauer spectra clarify that Co{sub 2}FeSn films in the Heusler alloy phase can be realized by growing at a substrate temperature of 250 deg. C or below. Phase separation into cubic CoSn, hexagonal CoSn and cubic CoFe phases occurs in films grown at substrate temperatures 300 deg. C or greater. Fe/MgO/Co{sub 2}FeSn MTJs were prepared with the Co{sub 2}FeSn layer grown at various substrate temperatures. The MTJs with the ferromagnetic Co{sub 2}FeSn layer grown at a substrate temperature of 250 deg. C showed tunnel magnetoresistance ratios of 72.2% and 43.5% at 2 K and 300 K, respectively.

  16. Large spontaneous exchange bias and giant magnetoresistance in Ni50Mn37-xFexIn13(x=2-4) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Jing, Chao; Liu, Yang; Zheng, Dong; Wang, Xiaolong; Sun, Junkun; Zhang, Yuanlei; Liu, Changqin; Deng, Dongmei; Feng, Zhenjie; Xu, Kun; Li, Zhe

    2016-09-01

    In the present work, we have obtained a large zero-field cooled exchange-bias (spontaneous exchange bias, SEB) in Ni50Mn35Fe2In13 Heusler alloy. The experimental results indicate that the sample with x=2 exhibits super-spin glass (SSG), super-paramagnetic (SPM), super-ferromagnetic (SFM) and antiferromagnetic (AFM) behaviors in the martensite state at low temperature. Contributing to the complex magnetic interactions, a large SEB effect with the value of 1567 Oe was obtained at 5 K. At the same time, a non-monotonic behavior of spontaneous exchange bias field (spontaneous HEB) was observed with the variation of temperature, which is resulted from the competition between the volume fraction of SFM clusters and the exchange coupling of the SFM-AFM interface. In addition, during martensitic transformation (MT), extraordinary electrical transport properties of Ni50Mn37-xFexIn13 (x=2-4) alloys have been observed under various external magnetic field. The maximal value of the giant magnetoresistance (GMR) reaches about 57% at 135 K under the external magnetic field change of 50 kOe. The effect of field induced reverse martensitic transformation (FIRMT) on the GMR has been also discussed.

  17. The effect of Pd on martensitic transformation and magnetic properties for Ni50Mn38-xPdxSn12Heusler alloys

    NASA Astrophysics Data System (ADS)

    Jing, C.; Zheng, D.; Li, Z.; Yu, L. J.; Zhang, Y. L.; Liu, Y.; Sun, J. K.; Liu, C. Q.; Deng, D. M.; Yang, W. T.

    2016-05-01

    In the past decade, Mn rich Ni-Mn based alloys have attained considerable attention due to their abundant physics and potential application as multifunctional materials. In this paper, polycrystalline Ni50Mn38-xPdxSn12 (x = 0, 2, 4, 6) Heusler alloys have been prepared, and the martensitic phase transformation (MPT) together with the shape memory effect and the magnetocaloric effect has been investigated. The experimental result indicates that the MPT evidently shifts to a lower temperature with increase of Pd substitution for Mn atoms, which can be attributed to the weakness of the hybridization between the Ni atom and excess Mn on the Sn site rather than the electron concentration. The physics properties study focused on the sample of Ni50Mn34Pd4Sn12 shows a good two-way shape memory behavior, and the maximum value of strain Δ L/L reaches about 0.13% during the MPT. The small of both entropy change Δ ST and magnetostrain can be ascribed to the inconspicuous influence of magnetic field induced MPT.

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

    DOE PAGESBeta

    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 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

  19. 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. PMID:26105981

  20. 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.

  1. 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.

  2. Spin Tunneling in Ferromagnetic and Half-metallic Junctions.

    NASA Astrophysics Data System (ADS)

    Bratkovsky, Alexander

    1998-03-01

    Direct tunneling in ferromagnetic junctions is compared with impurity-assisted, surface states, and inelastic contribution to a tunnel magnetoresistance (TMR). Direct tunneling in iron group systems leads to about a 30% change in resistance, which is close to observed values. It is shown that the larger observed values of the tunnel TMR might be a result of tunneling involving surface polarized states. We find that a tunneling via resonant defect states in the barrier radically decreases the TMR (down to 4% with Fe-based electrodes), and a resonant tunnel diode structure would give the TMR of about 8%. (A.M. Bratkovsky, Phys. Rev. B 56), 2344 (1997). With regards to the inelastic tunneling it is interesting to note an opposite role of magnons and phonons: one-magnon emission generally results in a spin mixing and, consequently, reduces the TMR, whereas phonons tend to enhance the TMR. Inclusion of phonons allows to reasonably fit an unusual bias dependence of the TMR. The model applies qualitatively to half-metallics with 100% spin polarization, where one-magnon processes are suppressed and the change in resistance in the absence of spin-mixing on impurities may be arbitrarily large. Even in the case of imperfect magnetic configurations the resistance change can be a few 1000 percent.^1 Examples of the half-metallic systems which could operate at room temperature are CrO_2/TiO2 and CrO_2/RuO_2, and an account of their peculiar band structures is presented. Implications and relation to a CMR materials which are close to the half-metallic behavior are discussed.

  3. Memory and Spin Injection Devices Involving Half Metals

    DOE PAGESBeta

    Shaughnessy, M.; Snow, Ryan; Damewood, L.; Fong, C. Y.

    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

  4. 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.

  5. 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.

  6. 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.

  7. Assisted tunneling in ferromagnetic junctions and half-metallic oxides

    NASA Astrophysics Data System (ADS)

    Bratkovsky, A. M.

    1998-05-01

    Different mechanisms of spin-dependent tunneling are analyzed with respect to their role in tunnel magnetoresistance (TMR). Microscopic calculation within a realistic model shows that direct tunneling in iron group systems leads to about a 30% change in resistance, which is close but lower than experimentally observed values. The larger observed values of the TMR might be a result of tunneling involving surface polarized states. It is found that tunneling via resonant defect states in the barrier radically decreases the TMR by order of magnitude. One-magnon emission is shown to reduce the TMR, whereas phonons increase the effect. The inclusion of both magnons and phonons reasonably explains an unusual bias dependence of the TMR. The model presented here is applied qualitatively to half metallics with 100% spin polarization, where one-magnon processes are suppressed and the change in resistance in the absence of spin mixing on impurities may be arbitrarily large. Even in the case of imperfect magnetic configurations, the resistance change can be a few 1000%. Examples of half-metallic systems are CrO2/TiO2 and CrO2/RuO2.

  8. 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

  9. Electronic structure, magnetic properties and electrical resistivity of the Fe2V1-xTixAl Heusler alloys: experiment and calculation

    NASA Astrophysics Data System (ADS)

    Slebarski, A.; Goraus, J.; Deniszczyk, J.; Skoczen, L.

    2006-11-01

    The aim of this work is to investigate electronic structure, magnetic properties and electrical resistivity of Fe2V1-xTixAl Heusler alloys. Numerical calculations give a pseudogap at the Fermi level for the majority-spin band of Fe2TiAl and a magnetic moment larger than 0.9 μB, whereas the ground state of Fe2VAl is calculated as a nonmagnetic semimetal with a very low total density of states at the Fermi level. In our calculations the remaining alloys of the Fe2V1-xTixAl series are nonmagnetic for x<0.1 and weakly magnetic for 0.1

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

    PubMed

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

    2006-11-22

    The aim of this work is to investigate electronic structure, magnetic properties and electrical resistivity of Fe(2)V(1-x)Ti(x)Al Heusler alloys. Numerical calculations give a pseudogap at the Fermi level for the majority-spin band of Fe(2)TiAl and a magnetic moment larger than 0.9 μ(B), whereas the ground state of Fe(2)VAl is calculated as a nonmagnetic semimetal with a very low total density of states at the Fermi level. In our calculations the remaining alloys of the Fe(2)V(1-x)Ti(x)Al series are nonmagnetic for x<0.1 and weakly magnetic for 0.1

  11. Acceleration of ordering transformation of a new Fe{sub 2}(Mn,Cr)Si Heusler-alloy film by very high frequency plasma irradiation process during radio frequency sputter deposition

    SciTech Connect

    Yoshimura, S.; Kobayashi, H.; Egawa, G.; Saito, H.; Ishida, S.

    2011-04-01

    A new Heusler alloy, Fe{sub 2}(Mn,Cr)Si, that is likely to have high spin polarization (P) and high damping constant ({alpha}) was proposed to obtain high magneto-resistance ratio and low spin torque noise in a magnetic read head with a current-perpendicular-to-plane (CPP) giant magneto-resistance (GMR) multilayer. A very high frequency (VHF) plasma irradiation process during radio frequency (RF) sputter deposition was investigated to form the highly ordered structure of the Heusler alloy film with low thermal treatment temperature. The main results are as follows: (1) P and magnetic moment of Fe{sub 2}(Mn{sub 0.5}Cr{sub 0.5})Si with an L2{sub 1} structure were estimated at 0.99 and 2.49 {mu}{sub B}/f.u., respectively, and {alpha} was also estimated to be larger compared with the case of Co{sub 2}MnSi, according to density of states (DOS) calculations. (2) The ordering (at least B2 structure) temperature of Fe{sub 2}(Mn{sub 0.6}Cr{sub 0.4})Si film decreased from 500 to 300 deg. C by using the VHF plasma irradiation process with optimized condition. (3) The surface roughness of Fe{sub 2}(Mn{sub 0.6}Cr{sub 0.4})Si film also reduced from 1.7 to 0.5 nm by using the VHF plasma irradiation process. It is found that the Fe{sub 2}(Mn,Cr)Si Heusler alloy and the VHF plasma irradiation process with optimized condition seems to be applicable for fabrication of high-performance magnetic read head with CPP-GMR device.

  12. Magnetostructural phase transition in off-stoichiometric Ni-Mn-In Heusler alloy ribbons with low In content

    NASA Astrophysics Data System (ADS)

    González-Legarreta, L.; González-Alonso, D.; Rosa, W. O.; Caballero-Flores, R.; Suñol, J. J.; González, J.; Hernando, B.

    2015-06-01

    We report features of microstructure, martensitic transformation, magnetic properties and magnetocaloric effect in three off-stoichiometric Ni45Mn44In11, Ni47Mn41In12and Ni48Mn39In13 (nominal-compositions) alloys ribbons. They were selected in the 7.8alloys near room-temperature. Although the real composition is shifted from nominal one in each sample, its influence on all here studied properties at the temperature range of 50-400 K is analyzed. Especially, the role played by Ni content in the decrease of magnetization observed in two alloys with respect to the third one with the lowest e/a. Ni content effect on the antiferromagnetic interaction present in the martensitic phase of the alloys ribbons is also evidenced.

  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. 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.

  15. Growth of Co2FeAl Heusler alloy thin films on Si(100) having very small Gilbert damping by Ion beam sputtering.

    PubMed

    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

  16. Tunnel magnetoresistance effect in magnetic tunnel junctions using Fermi-level-tuned epitaxial Fe2Cr1-xCoxSi Heusler alloy

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

    This paper reports a systematic investigation on the structural and magnetic properties of Fe2Cr1-xCoxSi Heusler alloys with various compositions of x by co-sputtering Fe2CrSi and Fe2CoSi targets and their applications in magnetic tunnel junctions (MTJs). Fe2Cr1-xCoxSi films of high crystalline quality have been epitaxially grown on MgO substrate using Cr as a buffer layer. The L21 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 Fe2Cr0.3Co0.7Si as the bottom electrode with 350 °C post-annealing. This suggests that the Fermi level in Fe2Cr1-xCoxSi 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 Fe2Cr0.3Co0.7Si. The post-annealing effect for MTJs is also studied in details. The removal of the oxidized Fe2Cr0.3Co0.7Si 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%.

  17. 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.

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

    NASA Astrophysics Data System (ADS)

    Liping, Mao; Yongfan, Shi; yu, Han

    2014-11-01

    Using the first-principle projector augmented wave potential within the generalized gradient approximation taking into account the on-site Coulomb repulsive, we investigate the structural, electronic and magnetic properties of Ti2FeZ (Z=Al, Ga, Ge) alloys with Hg2CuTi-type structure. These alloys are found to be half-metallic ferrimagnets. The total magnetic moments of the Heusler alloys Ti2FeZ follow the μt=Zt-18 rule and agree with the Slater-Pauling curve quite well. The band gaps are mainly determined by the bonding and antibonding states created from the hybridizations of the d states between the Ti(A)-Ti(B) coupling and Fe atom.

  19. 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

  20. 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.

  1. The First Principles Calculation of Structural, Electronic and Magnetic Properties of MnXY (x = Ru, rh and Y = Ga, Ge, Sb) Alloys

    NASA Astrophysics Data System (ADS)

    Moniri, S. M.; Nourbakhsh, Z.; Mostajabodaavati, M.

    The structural, electronic and magnetic properties of MnXY (X = Ru, Rh and Y = Ga, Ge, Sb) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction Ueff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA+U with the Slater-Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

  2. 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.

  3. 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.

  4. 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

    2014-07-01

    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. PMID:24925669

  5. 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.

  6. 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.

  7. Half-metallic Chromium dioxide thin films for spintronic applications

    NASA Astrophysics Data System (ADS)

    Pathak, Manjit

    2011-12-01

    CrO2 is a well-established half-metallic oxide with near perfect spin polarization -- known to have the highest spin polarization among all known materials theoretically as well as experimentally. This means that the conduction electrons in CrO2 have only one kind of spin i.e. conduction is due only to the majority spin electrons. Because of its high spin polarization, CrO2 stands as an ideal and one of the most attractive candidates for spin-electronic applications as well as of fundamental interests. The enormous potential of CrO2 is still untapped since thin film growth modes, interface/surface properties and various factors affecting them are not very well understood or, relatively unknown. Reported works confirm strained growth of (100) CrO2 films and strain free growth of (110) CrO2 films on iso-structural TiO 2 substrates investigated using X-ray diffraction. Superconducting quantum interference device (SQUID) and element specific X-ray magnetic circular dichroism (XMCD) techniques were employed to investigate the effect of this substrate-induced strain on the magnetic properties of the films. Magnetic tunnel junctions (MTJ) were fabricated with CrO2, Cr2O3 [natural oxide of Cr] as the thin insulating barrier and Co as the other ferromagnetic electrode using photolithography. I..V characteristics of this spin-electronic device are reported. Also, results on the low pressure chemical vapor deposition (CVD) growth of CrO2 and its comparison with standard growth technique under atmospheric pressure are reported.

  8. 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.

  9. Coupled magnetostructural transition in Ni-Mn-V-Ga Heusler alloys and its effect on the magnetocaloric and transport properties

    NASA Astrophysics Data System (ADS)

    Devarajan, U.; Kannan, M.; Thiyagarajan, R.; Manivel Raja, M.; Rama Rao, N. V.; Singh, Sanjay; Venkateshwarlu, D.; Ganesan, V.; Ohashi, M.; Arumugam, S.

    2016-02-01

    In the present work, the magnetocaloric and transport properties of Ni2.2Mn0.72-x V x Ga1.08 (x  =  0.0, 0.04, 0.08, 0.12) magnetic shape memory alloys are investigated. The alloys show a coupled magnetostructural transition from paramagnetic austenite to ferromagnetic martensite in a composition range of 0  ⩽  x  ⩽  0.08. For higher V substitution (x  =  0.12), the martensite transition is lower than the conventional ferromagnetic transition. Large magnetic entropy change values of about 12.4, 16.2 and 19 J kg-1 K-1 and corresponding refrigeration capacities of 60.6, 82.5, and 103 J kg-1 were observed for x  =  0, 0.04 and 0.08 alloys, respectively. The above two parameters linearly increase with increasing magnetic field. The indirect adiabatic temperature change calculated from the heat capacity measurement is found to be at its maximum for x  =  0.12 at H  =  8 T. The magnetoresistance is observed to increase from 0% (x  =  0.12) to 28% (x  =  0) at the maximum field of 8 T. The Sommerfeld coefficients are almost the same for the parent and a V-doped sample, which reveals a low free electron density, and the Debye coefficients decrease with an increase in V doping, confirming the phenomenon of electron-phonon scattering. The critical exponents at second order magnetic transition for x  = 0.12 are calculated as β  =  0.482, γ  =  1.056, δ  =  3.021, which agrees closely with mean field theory.

  10. Low-moment ferrimagnetic phase of the Heusler compound Cr2CoAl

    NASA Astrophysics Data System (ADS)

    Jamer, Michelle E.; Marshall, Luke G.; Sterbinsky, George E.; Lewis, Laura H.; Heiman, Don

    2015-11-01

    Synthesizing half-metallic fully compensated ferrimagnets that form in the inverse Heusler phase could lead to superior spintronic devices. These materials would have high spin polarization at room temperature with very little fringing magnetic fields. Previous theoretical studies indicated that Cr2CoAl should form in a stable inverse Heusler lattice due to its low activation energy. Here, stoichiometric Cr2CoAl samples were arc-melted and annealed at varying temperatures, followed by studies of their structural and magnetic properties. High-resolution synchrotron X-ray diffraction revealed a chemically ordered Heusler phase in addition to CoAl and Cr phases. Soft X-ray magnetic circular dichroism revealed that the Cr and Co magnetic moments are antiferromagnetically oriented leading to the observed low magnetic moment in Cr2CoAl.

  11. Electronic and magnetic properties of zinc blende half-metal superlattices

    NASA Astrophysics Data System (ADS)

    Fong, C. Y.; Qian, M. C.; Pask, J. E.; Yang, L. H.; Dag, S.

    2004-01-01

    Zinc blende half-metallic compounds such as CrAs, with large magnetic moments and high Curie temperatures, are promising materials for spintronic applications. We explore layered materials, consisting of alternating layers of zinc blende half-metals, by first principles calculations, and find that superlattices of (CrAs)1(MnAs)1 and (CrAs)2(MnAs)2 are half-metallic with magnetic moments of 7.0μB and 14.0μB per unit cell, respectively. We discuss the nature of the bonding and half-metallicity in these materials and, based on the understanding acquired, develop a simple expression for the magnetic moment in such materials. We explore the range of lattice constants over which half-metallicity is manifested, and suggest corresponding substrates for growth in thin film form.

  12. 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.

  13. 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%.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

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

    NASA Astrophysics Data System (ADS)

    Fong, C. Y.; Qian, M. C.

    2004-12-01

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

  20. Magnetic and chemical order-disorder transformations in Co2Fe(Ga1-xSix) and Co2Fe(Al1-ySiy) Heusler alloys

    NASA Astrophysics Data System (ADS)

    Umetsu, Rie Y.; Okubo, Akinari; Kainuma, Ryosuke

    2012-04-01

    The concentration dependence of the order-disorder phase transformation temperature from the L21 to the B2 phase (TtL21/B2) and magnetic properties of Co2Fe(Ga1-xSix) and Co2Fe(Al1-ySiy) Heusler alloys were investigated. In the phase diagrams, a crossover of the Curie temperature (TC) and TtL21/B2 was confirmed at around y = 0.45 in Co2Fe(Al1-ySiy), whereas the TC and TtL21/B2 monotonically changed with x in Co2Fe (Ga1-xSix). The slopes of the linear concentration dependence of TtL21/B2 for Co2Fe(Al1-ySiy) drastically changed at about y = 0.45, suggesting that the chemical interchange energy between Fe and Al in Co2FeAl alloy is affected by the magnetic ordering.

  1. Comparing magnetostructural transitions in Ni50Mn18.75Cu6.25Ga25 and Ni49.80Mn34.66In15.54 Heusler alloys

    NASA Astrophysics Data System (ADS)

    Dubenko, Igor; Granovsky, Alexander; Lahderanta, Erkki; Kashirin, Maxim; Makagonov, Vladimir; Aryal, Anil; Quetz, Abdiel; Pandey, Sudip; Rodionov, Igor; Samanta, Tapas; Stadler, Shane; Mazumdar, Dipanjan; Ali, Naushad

    2016-03-01

    The crystal structure, magnetic and transport properties, including resistivity and thermopower, of Ni50Mn18.75Cu6.25Ga25 and Ni49.80Mn34.66In15.54 Heusler alloys were studied in the (10-400) K temperature interval. We show that their physical properties are remarkably different, thereby pointing to different origin of their magnetostructural transition (MST). A Seebeck coefficient (S) was found to pass minimum of about -20 μV/K in respect of temperature for both compounds. It was shown that MST observed for both compounds results in jump-like changes in S for Ga-based compound and jump in resistivity of about 20 and 200 μΩ cm for Ga and In -based compounds, respectively. The combined analyzes of the present results with that from literature show that the density of states at the Fermi level does not change strongly at the MST in the case of Ni-Mn-In alloys as compared to that of Ni-Mn-Ga.

  2. 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.

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn1-xVxTe for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn1-xVxTe alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C11, C12 and C44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn0.50V0.50Te and Zn0.75V0.25Te exhibit a half-metallic character, while Zn0.25V0.75Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δx(d) and Δx(pd) produced by the V(3d)-doped and s(p)-d exchange constants N0α (conduction band) and N0β (valence band). The p-d hybridization reduces the magnetic moment of V from its atomic charge value of 3μB and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.

  5. 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.

  6. Robust half-metallicity of hexagonal SrNiO3

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO3 (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO3) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO3 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 SrNiO3 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 SrNiO3. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is.

  7. 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

  8. Spin-state transition induced half metallicity in a cobaltate from first principles

    NASA Astrophysics Data System (ADS)

    Ou, Xuedong; Fan, Fengren; Li, Zhengwei; Wang, Hongbo; Wu, Hua

    2016-02-01

    Half metal is a promising spintronic material. Here, we explore, using first principles calculations, a spin-state transition induced half metallicity in a layered cobaltate via a physical or chemical pressure. Our exemplary first principles study shows that the layered cobaltate Sr2CoO3F would undergo a transition, under a pressure of 5.4 GPa, from a high-spin antiferromagnetic insulator to an intermediate-spin ferromagnetic half-metal. The former phase is associated with a superexchange in a Mott insulator, and the latter one is due to a broad band formation and a kinetic energy gain of the partially occupied eg orbital. Note that the above transition could also be induced by a chemical pressure via doping in (Sr1-xCax)2CoO3F (x > 0.3). This work suggests that a cobaltate would be of a particular interest if stabilized into an intermediate-spin state.

  9. A new class of half-metallic ferromagnets based on the pnictide superconductors from first principles

    NASA Astrophysics Data System (ADS)

    Griffin, Sinead; Neaton, Jeffrey

    Most theoretical and experimental efforts in the Fe-pnictide class of superconductors aim to optimize the superconducting Tc. Significant substitution with other transition-metal ions is detrimental to superconductivity, however recent experiments on doped BaMn2As2 point to its potential as a half-metallic ferromagnet. Using ab initio calculations we investigate Mn-based structures as a new family of half-metallic ferromagnets, and discuss tuning the chemical composition and physical parameters for optimal device performance. Support from Swiss National Science Foundation.

  10. 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.

  11. Tunnel Magnetoresistance and Spin-Transfer-Torque Switching in Polycrystalline Co2FeAl Full-Heusler-Alloy Magnetic Tunnel Junctions on Amorphous Si /SiO2 Substrates

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    We study polycrystalline B2-type Co2FeAl (CFA) full-Heusler-alloy-based magnetic tunnel junctions (MTJs) fabricated on a Si /SiO2 amorphous substrate. Polycrystalline CFA films with a (001) orientation, a high B2 ordering, and a flat surface are achieved by using a MgO buffer layer. A tunnel magnetoresistance ratio up to 175% is obtained for a MTJ with a CFA /MgO/CoFe structure on a 7.5-nm-thick MgO buffer. Spin-transfer-torque-induced magnetization switching is achieved in the MTJs with a 2-nm-thick polycrystalline CFA film as a switching layer. By using a thermal activation model, the intrinsic critical current density (Jc0) is determined to be 8.2×106 A /cm2, which is lower than 2.9×107 A /cm2, the value for epitaxial CFA MTJs [Appl. Phys. Lett. 100, 182403 (2012), 10.1063/1.4710521]. We find that the Gilbert damping constant (α) evaluated by using ferromagnetic resonance measurements for the polycrystalline CFA film is approximately 0.015 and is almost independent of the CFA thickness (2-18 nm). The low Jc0 for the polycrystalline MTJ is mainly attributed to the low α of the CFA layer compared with the value in the epitaxial one (approximately 0.04).

  12. 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.

  13. Magnetic ordering and physical stability of X2Mn1+xSn1-x (X=Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study

    NASA Astrophysics Data System (ADS)

    Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui; Johansson, Börje; Vitos, Levente

    2013-07-01

    The magnetic ordering and its effect on the physical stability of X2Mn1+xSn1-x (0≤x≤0.5, and X=Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys are investigated systematically by the use of first-principles method. It is found that the ferromagnetic (FM) coupling between Mn on Mn sublattice (Mn1) and Mn on Sn sublattice (Mn2) is favorable over the antiferromagnetic (AFM) coupling for X with the number of valence electrons [Nv(X)] of 8 and 9, and vice versa for X with Nv(X)=10 and 11, originated from the competition of the exchange interactions between X-Mn2 and Mn1-Mn2. In comparison with the FM Mn1-Mn2 coupling, the AFM coupling decreases significantly the shear elastic constant C' but increases slightly C44, which results in increasing elastic anisotropy (A=C44/C') and consequently may facilitate the tetragonal shear lattice deformation. The hybridization of the minority electronic states between X d and Sn p plays a dominant role on the orientation of the magnetic coupling. The smaller change of the density of states in the Fermi level, induced by the lattice distortion for C', corresponds to the softer C' as well as the larger A in the AFM state than the FM one.

  14. Large enhancement of bulk spin polarization by suppressing CoMn anti-sites in Co2Mn(Ge0.75Ga0.25) Heusler alloy thin film

    NASA Astrophysics Data System (ADS)

    Li, S.; Takahashi, Y. K.; Sakuraba, Y.; Tsuji, N.; Tajiri, H.; Miura, Y.; Chen, J.; Furubayashi, T.; Hono, K.

    2016-03-01

    We have investigated the structure and magneto-transport properties of Co2Mn(Ge0.75Ga0.25) (CMGG) Heusler alloy thin films with near-stoichiometric and Mn-rich compositions in order to understand the effect of Co-Mn anti-sites on bulk spin polarization. Anomalous x-ray diffraction measurements using synchrotron radiated x-rays confirmed that CoMn anti-sites easily form in the near-stoichiometric CMGG compound at annealing temperature higher than 400 °C, while it can be suppressed in Mn-rich CMGG films. Accordingly, large enhancement in negative anisotropic magnetoresistance of CMGG films and giant magnetoresistance (GMR) in current-perpendicular-to-plane (CPP) pseudo spin valves were observed in the Mn-rich composition. A large resistance-area product change (ΔRA) of 12.8 mΩ μm2 was demonstrated in the CPP-GMR pseudo spin valves using the Mn-rich CMGG layers after annealing at 600 °C. It is almost twice of the maximum output observed in the CPP-GMR pseudo spin valves using the near-stoichiometric CMGG. These indicate that the spin polarization of CMGG is enhanced in the Mn-rich composition through suppressing the formation of CoMn-antisites in CMGG films, being consistent with first-principle calculation results.

  15. Evidencing the existence of intrinsic half-metallicity and ferromagnetism in zigzag gallium sulfide nanoribbons

    PubMed Central

    Zhou, Yungang; Li, Sean; Zhou, Weilie; Zu, Xiaotao; Gao, Fei

    2014-01-01

    The achievement of half-metallicity with ferromagnetic (FM) coupling has become a key technology for the development of one-dimensional (1D) nanoribbons for spintronic applications. Unfortunately, in previous studies, such a half-metallicity always occurs upon certain external constraints. Here we, for the first time, demonstrate, via density functional theory (DFT), that the recent experimentally realized gallium sulfide nanoribbons (GaSNRs) can display an intrinsic half-metallic character with FM coupling, raised from Ga-4s, Ga-4p and S-3p states at the Ga-dominated edge. Furthermore, the novel half-metallic behavior with FM coupling here is rather robust, especially for GaSNRs with large width and thickness, and can be sustained to the room temperature. Thus, our results accidentally disclose a new 1D spin nanomaterial, which allows us to go beyond the current scope limited to the graphene, boron nitride (BN), zinc oxide (ZnO) and molybdenum sulfide (MoS2) nanoribbons, toward more realistic spintronic applications. PMID:25047122

  16. Six low-strain zinc-blende half metals: An ab initio investigation

    NASA Astrophysics Data System (ADS)

    Pask, J. E.; Yang, L. H.; Fong, C. Y.; Pickett, W. E.; Dag, S.

    2003-06-01

    A class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority- rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown.

  17. 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.

  18. Half-metallic Dirac cone in zigzag graphene nanoribbons on graphene

    NASA Astrophysics Data System (ADS)

    Chen, M. X.; Weinert, M.

    2016-07-01

    The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are antiferromagnetic semiconductors, we show by means of first-principles and tight-binding calculations that zigzag graphene nanoribbons supported on graphene are half metallic as a result of spin- and pseudospin-symmetry breaking. In particular, half-metallic Dirac cones are formed at K (K') near the Fermi level. The present results demonstrate that the unique combination of spin and pseudospin in zigzag graphene nanoribbons may be used to manipulate the electronic properties of graphene, and may have practical implications for potential graphene-based nanoelectronic applications.

  19. Graphene-based half-metal and spin-semiconductor for spintronic applications

    NASA Astrophysics Data System (ADS)

    Qi, Jingshan; Chen, Xiaofang; Hu, Kaige; Feng, Ji

    2016-03-01

    In this letter we propose a strategy to make graphene become a half-metal or spin-semiconductor by combining the magnetic proximity effects and sublattice symmetry breaking in graphone/graphene and graphone/graphene/BN heterostructures. Exchange interactions lift the spin degeneracy and sublattice symmetry breaking opens a band gap in graphene. More interestingly, the gap opening depends on the spin direction and the competition between the sublattice asymmetry and exchange field determines the system is a half-metal or a spin-semiconductor. By first-principles calculations and a low-energy effective model analysis, we elucidate the underlying physical mechanism of spin-dependent gap opening and spin degeneracy splitting. This offers an alternative practical platform for graphene-based spintronics.

  20. 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

  1. Graphene-based half-metal and spin-semiconductor for spintronic applications.

    PubMed

    Qi, Jingshan; Chen, Xiaofang; Hu, Kaige; Feng, Ji

    2016-03-31

    In this letter we propose a strategy to make graphene become a half-metal or spin-semiconductor by combining the magnetic proximity effects and sublattice symmetry breaking in graphone/graphene and graphone/graphene/BN heterostructures. Exchange interactions lift the spin degeneracy and sublattice symmetry breaking opens a band gap in graphene. More interestingly, the gap opening depends on the spin direction and the competition between the sublattice asymmetry and exchange field determines the system is a half-metal or a spin-semiconductor. By first-principles calculations and a low-energy effective model analysis, we elucidate the underlying physical mechanism of spin-dependent gap opening and spin degeneracy splitting. This offers an alternative practical platform for graphene-based spintronics. PMID:26933773

  2. Evidence for Half-Metallicity in n-type HgCr2Se4.

    PubMed

    Guan, Tong; Lin, Chaojing; Yang, Chongli; Shi, Youguo; Ren, Cong; Li, Yongqing; Weng, Hongming; Dai, Xi; Fang, Zhong; Yan, Shishen; Xiong, Peng

    2015-08-21

    High quality HgCr2Se4 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 HgCr2Se4/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 HgCr2Se4 is a magnetic Weyl semimetal. PMID:26340201

  3. Emergence of half-metallic ferromagnetism in Ga1- x Cr x As

    NASA Astrophysics Data System (ADS)

    Rani, Anita; Kumar, Ranjan

    2016-08-01

    We have studied the structural, electronic and half-metallic ferromagnetic properties of Ga1- x Cr x As compounds at dopant concentrations x = 0.25, 0.125 and 0.0625. First principle calculations based on density functional theories as implemented in SIESTA code using LDA + U (local density approximation + U) as exchange correlation potential have been used to study the properties of these compounds. Here, U is the Hubbard's parameter. The calculated results predict that Cr-doped GaAs diluted magnetic semiconductors exhibit half-metallic properties at different concentrations, in which Cr atoms form deep levels in forbidden energy gap. The results also predict that with increase of fraction of Cr atoms, half-metallic energy band gap of Ga1- x Cr x As decreases. Total magnetic moment of these compounds is due to Cr states, and also p-d hybridization between Ga-p and Cr-d induces small magnetic moment on nonmagnetic atoms (Ga and As) for all concentrations.

  4. 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.

  5. Size effect of half-metallic properties of BN/C hybrid nanoribbons

    NASA Astrophysics Data System (ADS)

    Xiao, H. P.; He, Chaoyu; Zhang, Chunxiao; Sun, L. Z.; Peng, Xiangyang; Zhang, Kaiwang; Zhong, Jianxin

    2012-12-01

    Based on the first-principle calculations performed by Vienna Ab initio simulation package (VASP), we report the size limitation of half-metallic properties in hybrid zigzag BCN nanoribbons. Both boron-carbon (B-C) and nitrogen-carbon (N-C) interfacial hybrid zigzag BCN nanoribbons are considered. We find that all hybrid systems establish antiferromagnetic ground states. Moreover their electronic properties are mainly determined by the carbon rather than boron nitride segments. Transitions between semiconductor, half-metal and metal can be realized in both systems as the width of the carbon segment increases. However, the half-metallic property can only exist in the systems for which the zigzag carbon chain is less than 6 and 9 for B-C and N-C interfacial systems, respectively. As long as the carbon segment is wider than the above sizes, the systems behave as metals. This effect derives from the electron or hole doping of carbon on the BN segment.

  6. Search for half-metallic ferromagnetism in orthorhombic Ce(Fe/Cr)O3 perovskites

    NASA Astrophysics Data System (ADS)

    Abbad, A.; Benstaali, W.; Bentounes, H. A.; Bentata, S.; Benmalem, Y.

    2016-02-01

    The full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory within the GGA and GGA+U, is used to investigate the structural, magnetic and half-metallic properties of the Pnma orthorhombic Cerium orthoferrite (CeFeO3) and Cerium orthochromite (CeCrO3). The calculated densities of states presented in this study identify the metallic behavior CeFeO3 when we use the GGA scheme, whereas when we use the GGA+U, we see that its exhibits half-metallic character with an integer magnetic moment of 24 μB per formula unit at its equilibrium volume. CeCrO3 is half-metallic for both approaches and of n type conductivity for GGA but p type conductivity for GGA+U. It is found that the majority of the magnetic moments of both compounds originate from the cerium sites since the f states of Ce are spin polarized. From the band structure and the densities of states analysis, we find that CeCrO3 and CeFeO3 are strong candidates for spintronic applications.

  7. 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.

  8. 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].

  9. 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%.

  10. 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.

  11. Effect of boron on the structural and magnetic properties of Co2FeSi1-xBx Heusler alloys

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    The partial substitution of Si with B on the structural and magnetic properties of Co2FeSi1-xBx (x = 0-0.5) alloys was systematically investigated. X-ray and microstructural investigations show the presence of second phase at the grain boundaries which increases with increasing boron content. From thermal analysis studies, it was observed that L21-B2 ordering temperature remain constant whereas the melting point decreases with increase in boron addition and merges with ordering temperature at x = 0.5. The increase in TC for the alloys x ≥ 0.25 was attributed to the increase in second phase due to boron.

  12. 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.

  13. Tunable Magnetism and Half-Metallicity in Hole-Doped Monolayer GaSe

    NASA Astrophysics Data System (ADS)

    Cao, Ting; Li, Zhenglu; Louie, Steven G.

    2015-06-01

    We find, through first-principles calculations, that hole doping induces a ferromagnetic phase transition in monolayer GaSe. Upon increasing hole density, the average spin magnetic moment per carrier increases and reaches a plateau near 1.0 μB per carrier in a range of 3 ×1013/cm2-1 ×1014/cm2 , with the system in a half-metal state before the moment starts to descend abruptly. The predicted itinerant magnetism originates from an exchange splitting of electronic states at the top of the valence band, where the density of states exhibits a sharp van Hove singularity in this quasi-two-dimensional system.

  14. 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. PMID:27086676

  15. 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

  16. Unexpected band structure and half-metal in non-metal-doped arsenene sheet

    NASA Astrophysics Data System (ADS)

    Wang, Ya-ping; Zhang, Chang-wen; Ji, Wei-xiao; Wang, Pei-ji

    2015-06-01

    We performed a first-principles study on two-dimensional (2D) arsenene doped with non-magnetic elements. It was found that dopants (groups III, V, and VII) with odd numbers of valence electrons maintained the semiconducting character of the pristine system, while those (groups IV and VI) with even numbers of valence electrons caused the metallic character to change. Remarkably, the C- and O-doped systems were spin-polarized and could be modulated into half-metals by the external electric field. Our findings reveal a potential method of engineering buckled arsenene for applications in nanoelectronics.

  17. First-principle investigation of electronic structure, magnetism and phase stability of Heusler-type Pt2-xMn1+xGa alloys

    NASA Astrophysics Data System (ADS)

    Feng, L.; Liu, E. K.; Zhang, W. X.; Wang, W. H.; Wu, G. H.

    2015-03-01

    The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa (x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be expected in all the series. In addition, a large magnetic-field-induced strain is likely to appear in Pt2-xMn1+xGa (x=0, 0.25, 0.75, 1) alloys. The electronic structure calculations indicate that the tetragonal phase is stabilized upon the distortion because of the pseudogap formation at the Fermi Level. The magnetic structure is also investigated and the total magnetic moment of the tetragonal phase is a little larger than that of the cubic austenite phase in all the series.

  18. Tunneling Evidence of Half-Metallic Ferromagnetism in La(0.7)Ca(0.3)MnO(3)

    NASA Technical Reports Server (NTRS)

    Wei, J. Y. T.; Yeh, N. C.; Vasquez, R. P.

    1997-01-01

    Direct experimental evidence of half-metallic density of states (DOS) is observed by scanning tunneling spectroscopy on ferromagnetic La(0.7)Ca(0.3)MnO(3) which exhibits colossal magnetoresistance (SMR).

  19. Transition-metal embedded carbon nitride monolayers: high-temperature ferromagnetism and half-metallicity.

    PubMed

    Choudhuri, Indrani; Kumar, Sourabh; Mahata, Arup; Rawat, Kuber Singh; Pathak, Biswarup

    2016-08-01

    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. PMID:27321785

  20. Zinc-blende half-metallic ferromagnets are rarely stabilized by coherent epitaxy

    NASA Astrophysics Data System (ADS)

    Zhao, Yu-Jun; Zunger, Alex

    2005-04-01

    The need for spin-injectors having the same zinc-blende-type crystal structure as conventional semiconductor substrates has created significant interests in theoretical predictions of possible metastable “half-metallic” zinc-blende ferromagnets, which are normally more stable in other structure-types, e.g., NiAs. Such predictions were based in the past on differences Δbulk in the total energies of the respective bulk crystal forms (zinc blende and NiAs). We show here that the appropriate criterion is comparing difference Δepi(as) in epitaxial total energies. This reveals that even if Δbulk is small, still for MnAs, CrSb, CrAs, CrTe, Δepi(as)>0 for all substrate lattice constant as , so the zinc-blende phase is not stabilized. For CrS we find Δepi(as)<0 , but the system is antiferromagnetic, thus not half-metallic. Finally, zinc-blende CrSe is predicted to be epitaxially stable for as>6.2Å and is half metallic.

  1. Transport, optical, and electronic properties of the half-metal CrO2

    NASA Astrophysics Data System (ADS)

    Mazin, I. I.; Singh, D. J.; Ambrosch-Draxl, Claudia

    1999-01-01

    The electronic structure of CrO2 is critically discussed in terms of the relation of existing experimental data and well converged local-spin-density approximation (LSDA) and generalized gradient approximation (GGA) calculations of the electronic structure and transport properties of this half metal magnet, with a particular emphasis on optical properties. We find only moderate manifestations of many-body effects. Renormalization of the density of states is not large and is in the typical range for transition metals. We find substantial deviations from Drude behavior in the far-infrared optical conductivity. These appear because of the unusually low energy of interband optical transitions. The calculated mass renormalization is found to be rather sensitive to the exchange-correlation functional used and varies from 10% (LSDA) to 90% (GGA), using the latest specific-heat data. We also find that dressing of the electrons by spin fluctuations, because of their high energy, renormalizes the interband optical transition at as high as 4 eV by about 20%. Although we find no clear indications of strong correlations of the Hubbard type, strong electron-magnon scattering related to the half metallic band structure is present and this leads to a nontrivial temperature dependence of the resistivity and some renormalization of the electron spectra.

  2. Enhancing spin injection efficiency through half-metallic miniband conduction in a spin-filter superlattice.

    PubMed

    Yang, Yi-Hang; Li, Lin; Liu, Fen; Gao, Zhi-Wei; Miao, Guo-Xing

    2016-02-10

    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. PMID:26761786

  3. Tunneling anisotropic magnetoresistance in a magnetic tunnel junction with half-metallic electrodes

    NASA Astrophysics Data System (ADS)

    Burton, J. D.; Tsymbal, Evgeny Y.

    2016-01-01

    Tunneling anisotropic magnetoresistance (TAMR) is the difference in resistance of a magnetic tunnel junction due to a change in magnetization direction of one or both magnetic electrodes with respect to the flow of current. We present the results of first-principles density functional calculations of the TAMR effect in magnetic tunnel junctions with L a0.7S r0.3Mn O3 (LSMO) electrodes and a SrTi O3 (STO) tunneling barrier. We find an ˜500 % difference in resistance between magnetization in the plane and out of the plane. This large TAMR effect originates from the half-metallic nature of LSMO: When magnetization is out of plane spin-orbit coupling (SOC) contributions to the transmission come only from spin-flip scattering, which is intrinsically small due to the half-metallicity. For in-plane magnetization, however, there is a large non-spin-flip SOC contribution to the conductance. The large magnitude of the effect stems from the additional fact that there is an inherent polar discontinuity between LSMO and STO which leads to quasilocalized states at the interface whose influence on tunneling is strongly dependent on the magnetization orientation.

  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. 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.

  6. Half-Metallic Properties of Single-Walled Polymeric Manganese Phthalocyanine Nanotubes

    PubMed Central

    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. PMID:23012498

  7. 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.

  8. 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

  9. Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets.

    PubMed

    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

  10. 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.

  11. Large adiabatic temperature change in magnetoelastic transition in Ni50Mn35Cr2Sn13 Heusler alloy of granular nanostructure

    NASA Astrophysics Data System (ADS)

    Prakash, H. R.; Sharma, S. K.; Ram, S.; Chatterjee, S.

    2016-05-01

    The Ni-Mn-Sn alloys are a pioneering series of magnetocaloric materials of a huge heat-energy exchanger in the martensite transition. A small additive of nearly 2 at% Cr effectively tunes the valence electron density of 8.090 electrons per atom and a large change in the entropy ΔSM←A = 4.428 J/kg-K (ΔSM→A = 3.695 J/kg-K in the recycle) at the martensite ← austenite phase transition as it is useful for the magnetic refrigeration and other cooling devices. The Cr additive tempers the tetragonality with the aspect ratio c/a = 0.903 of the martensite phase and exhibits an adiabatic temperature change of 10 K. At room temperature, a hysteresis loop exhibits 48.91 emu/g saturation magnetization and 82.1Oe coercivity.

  12. First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

    NASA Astrophysics Data System (ADS)

    Feng, Lin; Zhang, Wenxing; Liu, Enke; Wang, Wenhong; Wu, Guangheng

    2015-06-01

    The phase stability, electronic structure and magnetism of Pt2-xMn1+xIn (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

  13. 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.

  14. 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.

  15. 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. PMID:27438899

  16. Tunable Magnetism and Half-Metallicity in Hole-Doped Monolayer GaSe.

    PubMed

    Cao, Ting; Li, Zhenglu; Louie, Steven G

    2015-06-12

    We find, through first-principles calculations, that hole doping induces a ferromagnetic phase transition in monolayer GaSe. Upon increasing hole density, the average spin magnetic moment per carrier increases and reaches a plateau near 1.0 μB per carrier in a range of 3×10(13)/cm(2)-1×10(14)/cm(2), with the system in a half-metal state before the moment starts to descend abruptly. The predicted itinerant magnetism originates from an exchange splitting of electronic states at the top of the valence band, where the density of states exhibits a sharp van Hove singularity in this quasi-two-dimensional system. PMID:26196815

  17. Magnetic property and possible half-metal behavior in Co-doped graphene

    SciTech Connect

    Li, Zhongyao Xie, Wenze; Liu, Xingen; Wu, Yong

    2015-02-28

    The magnetic property and band structures of Co-monolayer doped graphene were examined on the basis of density-functional theory. The magnetic moment of the system is closely related to the interfacial spacing. Magnetic-nonmagnetic transition would be produced by decreasing the layer distance. Although the magnetic moment can also be reduced by increasing the lattice constant, the ground states are magnetic states under tension. Besides, the increase of lattice constant greatly enlarges the direct and indirect gaps of spin-down bands near the Fermi level. With a little increase of the Fermi level or the electron density, half-metal behavior would be expectable in the Co-doped graphene under tension.

  18. 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.

  19. Magnetic properties of C-N planar structures: d(0) ferromagnetism and half-metallicity.

    PubMed

    Brito, W H; da Silva-Araújo, Joice; Chacham, H

    2015-12-21

    We investigate, from first principles calculations, the magnetic properties of planar carbon nitride structures with the lowest formation energies within twenty eight distinct stoichiometries and porosities. Surprisingly, we find that 3/4 of the low-energy carbon nitride structures present energetically favorable magnetic phases, and that more than 3/10 are ferromagnetic. This suggests that d(0) magnetism is a usual feature in this class of materials. Notably, within the energetically favorable ferromagnetic structures, we find that two structures have very high stabilization energies for ferromagnetic order, one having the highest predicted so far for this class of materials. We also find that several structures are half-metals, and one structure is half-zero-gap semiconductor (semicondutor in one spin channel, and graphene-like in the other channel). PMID:26571047

  20. Half-metallic magnetism and the search for better spin valves

    SciTech Connect

    Everschor-Sitte, Karin; Sitte, Matthias; MacDonald, Allan H.

    2014-08-28

    We use a previously proposed theory for the temperature dependence of tunneling magnetoresistance to shed light on ongoing efforts to optimize spin valves. First, we show that a mechanism in which spin valve performance at finite temperatures is limited by uncorrelated thermal fluctuations of magnetization orientations on opposite sides of a tunnel junction is in good agreement with recent studies of the temperature-dependent magnetoresistance of high quality tunnel junctions with MgO barriers. Using this insight, we propose a simple formula which captures the advantages for spin-valve optimization of using materials with a high spin polarization of Fermi-level tunneling electrons, and of using materials with high ferromagnetic transition temperatures. We conclude that half-metallic ferromagnets can yield better spin-value performance than current elemental transition metal ferromagnet/MgO systems only if their ferromagnetic transition temperatures exceed ∼950 K.

  1. Hydrogenated Graphene Nanoflakes: Semiconductor to Half-Metal Transition and Remarkable Large Magnetism

    SciTech Connect

    Zhou, Yungang; Wang, Zhiguo; Yang, Ping; Sun, Xin; Zu, Xiaotao; Gao, Fei

    2012-03-08

    The electronic and magnetic properties of graphene nanoflakes (GNFs) can be tuned by patterned adsorption of hydrogen. Controlling the H coverage from bare GNFs to half hydrogenated and then to fully hydrogenated GNFs, the transformation of small-gap semiconductor {yields} half-metal {yields} wide-gap semiconductor occurs, accompanied by a magnetic {yields} magnetic {yields} nonmagnetic transfer and a nonmagnetic {yields} magnetic {yields} nonmagnetic transfer for triangular and hexagonal nanoflakes, respectively. The half hydrogenated GNFs, associated with strong spin polarization around the Fermi level, exhibit the unexpected large spin moment that is scaled squarely with the size of flakes. The induced spin magnetizations of these nanoflakes align parallel and lead to a substantial collective character, enabling the half hydrogenated GNFs to be spin-filtering flakes. These hydrogenation-dependent behaviors are then used to realize an attractive approach to engineer the transport properties, which provides a new route to facilitate the design of tunable spin devices.

  2. Tunable magnetic flux sensor using a metallic Rashba ring with half-metal electrodes

    SciTech Connect

    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.

  3. Electronic States of Half-Metallic Chromium Oxides Probed by 53Cr NMR

    NASA Astrophysics Data System (ADS)

    Takeda, Hikaru; Shimizu, Yasuhiro; Itoh, Masayuki; Isobe, Masahiko; Ueda, Yutaka

    2012-12-01

    We have performed 53Cr NMR measurements to investigate local electronic states of K2Cr8O16 and CrO2 which are ferromagnetic half-metals with high valent chromium ions. In the ferromagnetic metallic phases of both oxides, we observed at least two 53Cr NMR spectra which are inconsistent with crystallographically inequivalent one chromium site on a tetragonal lattice, the hollandite structure (symmetry I4/m) of K2Cr8O16 and the rutile structure (P42mnm) of CrO2. The origin of this anomalous electronic state may be associated with an electronic phase separation in double exchange systems with the mixed valence.

  4. Andreev nanoprobe of half-metallic CrO2 films using superconducting cuprate tips

    NASA Astrophysics Data System (ADS)

    Turel, C. S.; Guilaran, I. J.; Xiong, P.; Wei, J. Y. T.

    2011-11-01

    Superconducting tips of YBa2Cu3O7-x were used to perform point-contact Andreev reflection spectroscopy on half-metallic CrO2 thin films. At 4.2 K, strong suppression of the d-wave Andreev reflection characteristics was observed, consistent with the high spin polarization of CrO2. Our technique was validated by comparison with data taken on non-magnetic Au films and with data taken by superconducting Pb tips. The point contacts were estimated to be ≲10 nm in size, attesting to their ballistic and microscopic nature. Our results demonstrate the feasibility of using superconducting cuprate tips as spin-sensitive nanoprobes of ferromagnets.

  5. An approach to reduce the antiferromagnetic coupling of antiphase boundaries in half-metallic magnetite films

    NASA Astrophysics Data System (ADS)

    Li, P.; Cui, W. Y.; Bai, H. L.

    2013-12-01

    Highly conductive (˜105 μΩ cm) Mn doped epitaxial Fe3O4 films were fabricated by reactive sputtering. The larger size of magnetic domains compared to grain size with the increasing Mn content indicates that the partial antiferromagnetic coupling across the antiphase boundaries has been weakened, which was further demonstrated by the smaller exchange bias, faster saturated magnetization, and decreasing exchange interaction JAF. The decrease of antiferromagnetic strength originates from the larger Mn-O bond length than that of Fe-O bond. The first-principle calculation shows that the half-metallic feature (100% spin polarization) of Fe3O4 was unchanged with the incorporation of Mn atoms.

  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. PMID:26559245

  8. 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.

  9. Thermodynamic properties and phase equilibria of selected Heusler compounds

    NASA Astrophysics Data System (ADS)

    Yin, Ming

    Heusler compounds are ternary intermetallics with many promising properties such as spin polarization and magnetic shape memory effect. A better understanding of their thermodynamic properties facilitates future design and development. Therefore, standard enthalpies of formation and heat capacities from room temperature to 1500 K of selected Heusler compounds X2YZ (X = Co, Fe, Ni, Pd, Rh, Ru; Y = Co, Cu, Fe, Hf, Mn, Ni, Ti, V, Zr; Z = Al, Ga, In, Si, Ge, Sn) and half-Heusler compounds XYSn (X = Au, Co, Fe, Ir, Ni, Pd, Pt, Rh; Y = Hf, Mn, Ti, Zr) were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation were compared with those predicted from ab initio calculations and the extended semi-empirical Miedema's model. Trends in standard enthalpy of formation with respect to the periodic classification of elements were discussed. The effect of a fourth element (Co, Cu, Fe, Pd; Ti, V; Al, Ga, In, Si, Ge) on the standard enthalpy of formation of Ni2MnSn was also investigated. Lattice parameters of the compounds with an L21 structure were determined using X-ray powder diffraction analysis. Differential scanning calorimetry was used to determine melting points and phase transformation temperatures. Phase relationships were investigated using scanning electron microscopy with an energy dispersive spectrometer. The isothermal section of the Fe-Sn-Ti ternary system at 873 K was established using equilibrated alloys. Three ternary compounds including the Heusler compound Fe2SnTi were observed. A new ternary compound Fe5Sn9Ti 6 was reported and the crystal structure of FeSnTi2 was determined for the first time.

  10. Measurement protocol dependent magnetocaloric properties in a Si-doped Mn-rich Mn-Ni-Sn-Si off-stoichiometric Heusler alloy

    NASA Astrophysics Data System (ADS)

    Ghosh, Arup; Sen, Pintu; Mandal, Kalyan

    2016-05-01

    This work reports the magnetocaloric properties in a Si-doped, Mn-rich Mn46Ni39.5Sn10Si4.5 alloy in the aspects of different measurement protocols across its martensitic and reverse transition. A good agreeable value of the magnetic entropy changes (ΔSM ˜ 20 J/kg K due to a ΔH = 50 kOe) along with large refrigerant capacity (RC ˜ 110 J/kg) has been obtained from the high field M-T measurements, which can be a very handy tool for magnetocaloric study. We have analyzed the field dependent magnetization data during heating and cooling near the structural transition for different field changes and fitted them universally using a Lorentz function. The isothermal measurement by ramping the temperature discontinuously during cooling is found to be one of the most convenient and energy efficient ways to minimize the field induced losses, which helps to achieve a very high RC in similar materials exhibiting first order phase transition. A significant amount of zero field cooled exchange bias field (˜720 Oe at 5 K) and magnetoresistance (˜-25% due to a ΔH = 80 kOe) has also been achieved from this sample.

  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. Strain-induced programmable half-metal and spin-gapless semiconductor in an edge-doped boron nitride nanoribbon

    NASA Astrophysics Data System (ADS)

    Zhu, Shuze; Li, Teng

    2016-03-01

    The search for half-metals and spin-gapless semiconductors has attracted extensive attention in material design for spintronics. Existing progress in such a search often requires peculiar atomistic lattice configuration and also lacks active control of the resulting electronic properties. Here we reveal that a boron nitride nanoribbon with a carbon-doped edge can be made a half-metal or a spin-gapless semiconductor in a programmable fashion. The mechanical strain serves as the on/off switches for functions of half-metal and spin-gapless semiconductor to occur. Our findings shed light on how the edge doping combined with strain engineering can affect electronic properties of two-dimensional materials.

  14. First-principle study of half-metallic ferromagnetism in rocksalt XO (X=Li, K, Rb, Cs)

    NASA Astrophysics Data System (ADS)

    Lei, Gang; Liu, Xiao-Xiong; Xie, Huan-Huan; Li, Lei; Gao, Qiang; Deng, Jian-Bo

    2016-01-01

    By using first-principles calculation, we have studied the structure, electronic and magnetic properties of XO (X=Li, K, Rb, Cs) at equilibrium lattice constant in the rocksalt structure. The calculations reveal that the ferromagnetic phase of these compounds is more stable than the nonferromagnetic phase ones and they can be synthetized. All the compounds show half-metallic behaviors at equilibrium lattice constant with an integer magnetic moment of 1μB per formula unit. The half-metallic band gap of these compounds is very large and all the compounds keep their half-metallic characteristic in a wide range of lattice constants. Therefore, we expect that they can be useful in spintronic applications.

  15. 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

    2015-12-01

    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. PMID:26535800

  16. Realizing Half Metallicity in Sr2FeMoO6 Epitaxial Films: Roadblocks and Successes

    NASA Astrophysics Data System (ADS)

    Yang, Fengyuan

    2010-03-01

    Half-metallic Sr2FeMoO6 has attracted much attention due to its high Tc of 420 K for magnetoelectronic applications. However, the potential of its half metallicity is far from being realized due to the unusual challenges in the fabrication of Sr2FeMoO6 films. In this talk, I will discuss a number of hurdles that troubled the deposition of Sr2FeMoO6 films, some of which have been largely ignored to date. We have succeeded in overcoming some of the dominant problems in the epitaxial film growth and obtained phase-pure, fully epitaxial, and stoichiometric Sr2FeMoO6 films on SrTiO3 with high structural and magnetic ordering using off-axis ultrahigh vacuum sputtering. First, by precisely controlling the growth environment, we achieved pure double perovskite phase and complete epitaxy in Sr2FeMoO6 films without any detectable secondary phases (such as SrMoO4) as confirmed by Bragg-Brentano and triple-axis X-ray diffraction (XRD) and aberration-corrected TEM. Secondly, we discovered using Rutherford backscattering (RBS) that the films have much more Mo than Fe under typical growth conditions (high sputter pressure) for complex oxides. The optimal pressure for obtaining stoichiometric films is around 10 mTorr at certain off-axis geometry. Next, we focused on improving the Fe/Mo ordering by tuning growth rate, substrate temperature and sputtering pressure. To date, the highest Fe/Mo ordering parameter we have is around 90% obtained by Rietveld refinements on epitaxial Sr2FeMoO6 (111) films with ordered double perovskite XRD peaks. More importantly, the Sr2FeMoO6 films exhibit strong magnetic shape anisotropy, i.e. the in-plane hysteresis loops are fairly square and the out-of-plane loops are perfectly slanted lines with a saturation filed of ˜3800 Oe. The clear shape anisotropy, which has never been seen before in Sr2FeMoO6 films, indicates strong magnetic coupling across the films. We are pursuing further improvement of the Sr2FeMoO6 film quality and incorporating it into

  17. 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.

  18. 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.

  19. Realizing half-metallicity in K2CoF4 exfoliated nanosheets via defect engineering.

    PubMed

    Bai, Yujie; Deng, Kaiming; Kan, Erjun

    2016-06-21

    Two-dimensional (2D) materials with intriguing electronic characteristics open up tremendous opportunities for application in future nanoelectronic devices, and have become one of the hot subjects of today's research. Here, we firstly predict the possibility of realizing a 2D exfoliated ionic bonding nanosheet, namely the K2CoF4 nanosheet, based on first-principles calculations. Through analysis of the cleavage energy, in-plane stiffness and stability, the free-standing K2CoF4 nanosheet can be exfoliated in experiments. It is shown that the K2CoF4 nanosheet with K vacancy can transform into a ferromagnetic half-metal under moderate tensile strain, whereas the pristine K2CoF4 nanosheet is an antiferromagnetic semiconductor. Monte Carlo simulations based on the Heisenberg model predict that the Curie temperature for the K vacancy K2CoF4 nanosheet under 2% tensile strain is higher than room temperature. Therefore, our results suggest that the K2CoF4 nanosheet may be a promising material for spintronic and nanoelectronic applications. PMID:27231135

  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. Half-metallicity and ferromagnetism in penta-AlN2 nanostructure.

    PubMed

    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

  2. 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.

  3. Symmetry-derived half-metallicity in atomic and molecular junctions.

    PubMed

    Smogunov, Alexander; Dappe, Yannick J

    2015-05-13

    Achieving highly spin-polarized electric currents in atomic-scale junctions is of great importance in the field of nanoelectronics and spintronics. Based on robust symmetry considerations, we propose a mechanism to block completely one of spin conduction channels for a broad class of atomic and molecular junctions bridging two ferromagnetic electrodes. This particular behavior is due to the wave function orthogonality between spin up s-like states in ferromagnetic electrode and available π channels in the junction. As a consequence, the system would ideally yield 100% spin-polarized current, with a junction acting thus as a "half-metallic" conductor. Using ab initio electron transport calculations, we demonstrate this principle on two examples: (i) a short carbon chain and (ii) a π-conjugated molecule (polythiophene) connected either to model semi-infinite Ni wires or to realistic Ni(111) electrodes. It is also predicted that such atomic-scale junctions should lead to very high (ideally, infinite) magneto-resistance ratios since the electric current gets fully blocked if two electrodes have antiparallel magnetic alignment. PMID:25871804

  4. 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. PMID:25689149

  5. Half-metallic ferromagnetic properties of Cr- and V-doped AlP semiconductors

    NASA Astrophysics Data System (ADS)

    Boutaleb, M.; Doumi, B.; Tadjer, A.; Sayede, A.

    2016-01-01

    Using the full-potential linearized augmented plane-wave (FP-LAPW) calculations with generalized gradient approximation functional (GGA), we investigated the structural, electronic and magnetic properties of the family compounds AlP as ternary diluted semiconductors (DMS)s Al1-x(TM=Cr,V)xP with concentration of 0.25 and 0.125 in zinc blende phase (B3). The interaction of 3d orbital of transition metal with the 3p states of the four phosphorus atoms who occupy the summits of the tetrahedron resulting from SP3 hybridization, stabilize more the phenomena of magnetization by the effect of Zener's p-d exchange. The analyses of electronic and magnetic properties using the total and partial density of state and bands structure show that Al1-xCrxP and Al1-xVxP are spin-polarized with a half-metallic band gap. We seem that these materials will be among the good candidates for spintronic applications.

  6. Magnetic properties and spin polarization of Ru doped half metallic CrO2

    NASA Astrophysics Data System (ADS)

    West, Kevin G.; Osofsky, Michael; Mazin, I. I.; Dao, Nam N. H.; Wolf, Stuart A.; Lu, Jiwei

    2015-07-01

    Chromium dioxide (CrO2) 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 CrO2 were synthesized by a PVD technique. The as-deposited RuxCr1-xO2 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 CrO2. The PVD processes of Ru doped CrO2 could lead to the practical applications of the high spin polarization of CrO2 in spintronic devices.

  7. Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure

    NASA Astrophysics Data System (ADS)

    Meinert, Markus; Geisler, Manuel P.

    2013-09-01

    Chromium based inverse Heusler compounds of the type Cr2YZ (Y=Co, Fe; Z=Al, Ga, In, Si, Ge, Sn) have been proposed as fully compensated half-metallic ferrimagnets. Such materials are of large interest for spintronics because they combine small magnetic moment with high spin polarization over a wide temperature range. We assess their thermodynamic stability by their formation enthalpies obtained from density functional theory calculations. All compounds under investigation are unstable. Cr2FeSi and Cr2CoAl are stable with respect to the elemental constituents, but decompose into binary phases. Cr2FeGe, Cr2CoGa, Cr2FeSn and Cr2CoIn are found to be unstable with respect to their elemental constituents. We identify possible binary decompositions.

  8. Half-metallicity modulation of hybrid BN-C nanotubes by external electric fields: a first-principles study.

    PubMed

    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, Cx(BN)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 Cx(BN)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 C2(BN)10, the energy gap can be engineered from 0.50 eV to 0.95 eV and in C3(BN)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. PMID:24952555

  9. Half-metallicity modulation of hybrid BN-C nanotubes by external electric fields: A first-principles study

    NASA Astrophysics Data System (ADS)

    Liang, Yunye; Kawazoe, Yoshiyuki

    2014-06-01

    On the basis of density functional theory, we systematically investigate the electronic and magnetic properties of hybrid BN-C nanotubes, Cx(BN)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 Cx(BN)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 C2(BN)10, the energy gap can be engineered from 0.50 eV to 0.95 eV and in C3(BN)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.

  10. Half-Metallic Behavior in Doped Sr2CrOsO6 Double Perovskite with High Transition Temperature.

    PubMed

    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

  11. Half-metallic ferromagnetism in Fe-chain-embedded zigzag boron-nitride nanoribbons with line defect

    NASA Astrophysics Data System (ADS)

    Luo, Kai-Wu; Xu, Liang; Wang, Ling-Ling; Li, Quan; Huang, Wei-Qing; Huang, Gui-Fang; Li, Xiao-Fei

    2015-11-01

    Using first-principles calculations, we investigate the electronic structures and magnetic properties of Fe-chain-embedded zigzag boron nitride nanoribbons (ZBNNRs) with different dimers (B2, N2, C2) in pentagon-octagon-pentagon line defects. The calculations show that Fe atoms spontaneously embed into the center of octagonal rings and form an atomic chain along the line defects. The ferromagnetic states are their ground state. The hydrogen-passivated systems with B2 or N2 dimers are semiconductors with small band gaps, while the C2 dimer result in half-metallic behavior. The strong interaction between the Fe-3d orbitals and the C-2p orbitals turns the ZBNNRs into half-metal from semiconductor. The half-metallic ferromagnetism are also found in other transition-metals embedded ZBNNRs, depending on the types of metals and line defects. Our results provide a means to significantly reduce the band gap of ZBNNRs, and the half-metallic ferromagnetism can be applied to devise spintronics devices.

  12. 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.

  13. Hyperfine Magnetic Field Measurements in the Heusler Alloys COBALT(2)-TITANIUM-Z, COBALT(2)-MAGNESIUM-Z (z = Silicon, Germanium, and Tin) and COBALT(2)-MAGNESIUM- Gallium Using the Moessbauer Effect (me) and the Time Differential Perturbed Angular Correlation (tdpac) Techniques

    NASA Astrophysics Data System (ADS)

    Lahamer, Amer Said

    1990-01-01

    Measurements of the hyperfine magnetic field in a series of Heusler alloys were performed. The probes were in (^{119}Sn) and cadmium (^{111}Cd). These measurements were performed at the University of Cincinnati in Cincinnati, Ohio. Two techniques were used. The first technique was the Mossbauer effect, which was used to measure the hyperfine magnetic field on ^{119 }Sn in Co_2TiZ (Z = Si, Ge, and Sn), and the second technique was the Time Differential Perturbed Angular Correlation which was used to measure the hyperfine magnetic field on ^ {111}Cd in the Co_2MnZ (Z = Si, Ge, Sn, and Ga). The probes are expected to go to the Z sites of the alloys. The hyperfine magnetic field measurements on ^{119}Sn in Co _2TiZ (Z = Si, Ge, and Sn) alloys were done at room, dry ice and liquid nitrogen temperatures by using the Mossbauer effect technique. The data were fitted by using a least squares fit from which three parameters were extracted. These parameters are the isomer shift, the quadrupole splitting and the hyperfine magnetic field. Temperature variation measurements of the hyperfine magnetic field were performed on ^{111 }Cd in Co_2MnZ (Z = Si, Ge, Sn, and Ga) alloys. The data were fitted again by using a least squares fit from which the Larmor frequency which is related to the hyperfine magnetic field was extracted. Also the Fourier Transforms were taken of the data, on the one hand to confirm the results of the least squares fit and on the other hand to look for more frequencies. Results of the Fourier Transforms show that some of the probe, ^{111}In, did go to the Co site in the Co_2MnZ (Z = Ga, Si, and Ge) alloys. The hmf on ^{111 }Cd in the Co site of these alloys is found to be 68 kOe which is consistent with the value found in the literature. Two theoretical models were examined for the trends of hyperfine magnetic field on ^{119 }Sn and ^{111}Cd in Co_2MnZ (Z = Si, Ge, Sn, and Ga) alloys. These are the Campbell and Blandin model and the Stearns' overlap model

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

    NASA Astrophysics Data System (ADS)

    Jalilian, Jaafar; Motiepour, Pouria

    2015-12-01

    In a recent article by Ahmad et al. (2015) [1] structural, elastic, electronic, magnetic and optical properties of RbSrX (C, Si, Ge) half-Heusler compounds have been studied by the first principles calculations. After studying this article, we found that there are some physical and computational mistakes in electronic and optical properties sections. In investigating optical properties, they did not consider intraband transitions contribution in complex dielectric function term, while this term has significant effect on optical spectra for half-metallic materials.

  15. 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.

  16. 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.

  17. First-principles theoretical studies of half-metallic ferromagnetism in CrTe

    NASA Astrophysics Data System (ADS)

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

    2010-09-01

    Using full-potential linear augmented plane-wave method (FP-LAPW) we have studied the stability and electronic properties of the chalcogenide CrTe in three competing structures: rocksalt (RS), zinc blende (ZB), and the NiAs-type (NA) hexagonal. Although the ground state is of NA structure, RS and ZB are interesting in that these fcc-based structures, which can perhaps be grown on various semiconductor substrates, exhibit half-metallic (HM) phases above some critical values of the lattice parameter. We find that the NA structure is not HM at its equilibrium volume while both ZB and RS structures are. The RS structure is more stable than the ZB with an energy that is lower by 0.25 eV/atom. While confirming previous results on the HM phase in ZB structure, we provide hitherto unreported results on the HM RS phase, with a gap in the minority channel and a magnetic moment of 4.0μB/f.u. A comparison of total energies for the ferromagnetic (FM), nonmagnetic, and antiferromagnetic (AFM) configurations shows the lowest energy configuration to be FM for CrTe in all the three structures. The exchange interactions in the RS and ZB structures are studied for a wide range of the lattice parameter using the linear-response method and a mapping of the total energy to the classical Heisenberg model. These linear-response calculations are performed in the linear muffin-tin orbitals (LMTOs) basis, using the atomic sphere approximation (ASA). We have verified that the results of the electronic structure obtained via the LMTO-ASA method under local-density approximation (LDA) and LDA+U schemes are in close agreement with those obtained via the more accurate FP-LAPW method. The results show that the exchange interactions in the RS structure are much more short ranged than in the ZB structure. Hence, for the RS structure the exchange interactions are also studied by using a nearest- and next-nearest-neighbor (J1-J2) model and the energy differences between FM and two AFM states. These J

  18. 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

  19. 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

  20. Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Page, Alexander; Uher, Ctirad; Poudeu, Pierre Ferdinand; Van der Ven, Anton

    2015-11-01

    Previous studies have indicated that the figure of merit (ZT ) of half-Heusler (HH) alloys with composition M NiSn (M =Ti , Zr, or Hf) is greatly enhanced when the alloys contain a nano-scale full-Heusler (FH) MN i2Sn second phase. However, the formation mechanism of the FHnanostructures in the HH matrix and their vibrational properties are still not well understood. We report on first-principles studies of thermodynamic phase equilibria in the MNiSn-MN i2Sn pseudobinary system as well as HH and FH vibrational properties. Thermodynamic phase diagrams as functions of temperature and Ni concentration were developed using density functional theory (DFT) combined with a cluster expansion and Monte Carlo simulations. The phase diagrams show very low excess Ni solubility in HH alloys even at high temperatures, which indicates that any Ni excess will decompose into a two-phase mixture of HH and FH compounds. Vibrational properties of HH and FH alloys are compared. Imaginary vibrational modes in the calculated phonon dispersion diagram of TiN i2Sn indicate a dynamical instability with respect to cubic [001] transverse acoustic modulations. Displacing atoms along unstable vibrational modes in cubic TiN i2Sn reveals lower-energy structures with monoclinic symmetry. The energy of the monoclinic structures is found to depend strongly on the lattice parameter. The origin of the instability in cubic TiN i2Sn and its absence in cubic ZrN i2Sn and HfN i2Sn is attributed to the small size of the Ti 3 d shells compared to those of Zr and Hf atoms. Lattice constants and heat capacities calculated by DFT agree well with experiment.

  1. 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.

  2. Half-metallic antiferromagnetic behavior of double perovskite Sr2OsMoO6: First principle calculations

    NASA Astrophysics Data System (ADS)

    Lamrani, A. Fakhim; Ouchri, M.; Benyoussef, A.; Belaiche, M.; Loulidi, M.

    2013-11-01

    Electronic structure calculations based on density functional theory within the generalized gradient approximation for double perovskite Sr2FeMoO6 and Sr2OsMoO6 have been performed using the accurate full potential augmented spherical wave method. By substituting Fe atoms by Os in the double perovskite structure oxides we have shown that it is possible to realize half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. To support our results, GGA+U electronic structure calculations have been performed showing that the half-metallic antiferromagnetic state still persists. We conclude that the origin of the antiferromagnetism in Sr2OsMoO6 may be attributed to both superexchange and generalized double exchange mechanisms via the B(3d,5d)-O(2p)-B'(4d) coupling.

  3. Theory of the Dirac half metal and quantum anomalous Hall effect in Mn-intercalated epitaxial graphene

    NASA Astrophysics Data System (ADS)

    Li, Yuanchang; West, Damien; Huang, Huaqing; Li, Jia; Zhang, S. B.; Duan, Wenhui

    2015-11-01

    The prospect of a Dirac half metal, a material which is characterized by a band structure with a gap in one spin channel but a Dirac cone in the other, is of both fundamental interest and a natural candidate for use in spin-polarized current applications. However, while the possibility of such a material has been reported based on model calculations [H. Ishizuka and Y. Motome, Phys. Rev. Lett. 109, 237207 (2012), 10.1103/PhysRevLett.109.237207], it remains unclear what material system might realize such an exotic state. Using first-principles calculations, we show that the experimentally accessible Mn-intercalated epitaxial graphene on SiC(0001) transits to a Dirac half metal when the coverage is >1 /3 monolayer. This transition results from an orbital-selective breaking of quasi-two-dimensional inversion symmetry, leading to symmetry breaking in a single spin channel which is robust against randomness in the distribution of Mn intercalates. Furthermore, the inclusion of spin-orbit interaction naturally drives the system into the quantum anomalous Hall (QAH) state. Our results thus not only demonstrate the practicality of realizing the Dirac half metal beyond a toy model, but also open up an avenue to the realization of the QAH effect.

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

    NASA Astrophysics Data System (ADS)

    Liu, Yong; Xing, Yue; Bose, S. K.; Zhao, Yong-Hong

    2013-02-01

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

  5. First-principles study of the (001) surface of half-metallic cubic BaCrO3

    NASA Astrophysics Data System (ADS)

    Liu, N.; Yao, K. L.; Gao, G. Y.; Liu, J. B.

    2013-10-01

    First-principles calculations have been performed to study the (001) surfaces of half-metallic cubic BaCrO3 with BaO and CrO2 terminations by employing density function theory under the generalized gradient approximation (GGA)+U (Hubbard parameter). Surface relaxations reveal that the CrO2-terminated surface could be rougher than the BaO-terminated surface and an oscillatory (-+-) damping (|Δd12|>|Δd23|>|Δd34|) relaxation phenomenon appears for both the BaO-termination and the CrO2-termination. Meanwhile, the grand thermodynamic potential F indicates that only the BaO-terminated surface can exist steadily in the range of the accessible values of the CrO2 chemical potential. The electronic structure calculations predict that BaO-terminated surface preserves the bulk's half-metallic property. For the CrO2-terminated surface, surface states can be identified which result in the deterioration of its half-metallicity.

  6. Ba0.4Rb0.6Mn2As2 : A prototype half-metallic ferromagnet

    NASA Astrophysics Data System (ADS)

    Pandey, Abhishek; Johnston, D. C.

    2015-11-01

    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. 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 ≤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.

  7. Half-metallic ferromagnetism in zinc-blende CaC , SrC , and BaC from first principles

    NASA Astrophysics Data System (ADS)

    Gao, G. Y.; Yao, K. L.; Şaşıoǧlu, E.; Sandratskii, L. M.; Liu, Z. L.; Jiang, J. L.

    2007-05-01

    Using the first-principles full-potential linearized augmented plane-wave method based on density functional theory, we have investigated the electronic structure and magnetism of hypothetical M C ( M=Mg , Ca, Sr, and Ba) compounds with the zinc-blende (ZB) crystal structure. It is shown that ZB CaC , SrC , and BaC are half-metallic ferromagnets with large half-metallic gaps (up to 0.83eV ). The half metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice-constant contraction of 14%, 13%, and 9% for CaC , SrC , and BaC , respectively. The exchange interactions in these compounds are studied using the augmented spherical wave method in conjunction with the frozen-magnon approach. The Curie temperature is estimated within both the mean field approximation and the random phase approximation. The predicted Curie temperatures of all three half-metallic compounds considerably exceed the room temperature. The large half-metallic gaps, the robustness of the half metallicity with respect to the lattice contraction, and the high Curie temperatures make these systems interesting candidates for applications in spintronic devices. The absence of the transition-metal atoms makes these compounds important model systems for the study of the origin and properties of the half-metallic ferromagnetism of s-p electron systems.

  8. Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems

    NASA Astrophysics Data System (ADS)

    Galanakis, Iosif; Mavropoulos, Phivos

    2003-03-01

    We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, and Mn with the sp elements N, P, As, Sb, S, Se, and Te, motivated by a recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show a ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.

  9. 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.

  10. A spin triplet supercurrent in half metal ferromagnet/superconductor junctions with the interfacial Rashba spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Niu, ZhiPing

    2012-08-01

    dc Josephson currents in s-wave superconductor/half metal ferromagnet (HMF)/s-wave superconductor junctions are investigated. We propose the interfacial Rashba spin-orbit coupling as a possible mechanism giving rise to the spin flip Andreev reflection, which results in the singlet-triplet conversion at HMF/superconductor interfaces. When the magnetization direction of the HMF and that of the effective spin-orbit magnetic field are noncolinear, a long-ranged spin triplet supercurrent appears. The supercurrent strongly depends on the magnetization direction of the HMF and can be enhanced by the Rashba spin-orbit coupling strength.

  11. Incipient Orbital Order in Half-Metallic Ba{sub 2}FeReO{sub 6}

    SciTech Connect

    Azimonte, C.; Granado, E.; Cezar, J. C.; Huang, Q.; Lynn, J. W.; Campoy, J. C. P.; Gopalakrishnan, J.; Ramesha, K.

    2007-01-05

    Largely unquenched Re 5d orbital magnetic moments in half-metallic Ba{sub 2}FeReO{sub 6} drive a symmetry lowering transition from a cubic paramagnet to a compressed tetragonal (c/a<1) ferrimagnet below T{sub C}{approx}305 K, with a giant linear magnetoelastic constant and the spins lying spontaneously along the unique tetragonal axis. The large orbital magnetization and degree of structural deformation indicate proximity to a metal-insulator transition. These results point to an incipient orbitally ordered state in the metallic ferrimagnetic phase.

  12. Thermodynamics of the ferromagnetic phase transition in nearly half metallic CoS2 at high pressures

    NASA Astrophysics Data System (ADS)

    Elkin, F. S.; Zibrov, I. P.; Novikov, A. P.; Khasanov, S. S.; Sidorov, V. A.; Petrova, A. E.; Lograsso, T. A.; Thompson, J. D.; Stishov, S. M.

    2014-03-01

    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.

  13. 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.

  14. 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

    2015-10-01

    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. PMID:26235744

  15. 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.

  16. Electronic structures, magnetic properties, half-metallicity and optical properties of the zincblende Zn1-xMoxS

    NASA Astrophysics Data System (ADS)

    Yin, Zhu-Hua; Zhang, Jian-Min; Xu, Ke-Wei

    2016-03-01

    The electronic structures, magnetic properties, half-metallicity and optical properties of Zn1-x Mox S (x=0.00, 0.25, 0.50, 0.75, 1.00) are studied by spin-polarized first-principles calculation. Excepting the Zn0.5 Mo0.5 S system with a tetragonal structure, the other systems Zn1-x Mox S (x=0.00, 0.25, 0.75, 1.00) are all in the cubic structure. The lattice constants (volumes) of the Mo doped systems are larger than those of the pure ZnS due to the atomic radius of 2.01 Å for Mo atom larger than that of 1.53 Å for Zn atom. Although pure ZnS is a nonmagnetic semiconductor with a wide band gap of 3.12 eV, due to incompletely filled Mo-4d orbital both the moderate Mo doped systems Zn0.5 Mo0.5 S and Zn0.25 Mo0.75 S are magnetic metal, especially the less Mo doped system Zn0.75 Mo0.25 S and the completely Mo doped system MoS are magnetic half-metal. For Zn0.75 Mo0.25 S system with a magnetic half-metal character as one example, the conducted spin-up channel is only contributed by the threefold degenerate t2g (dxy, dyz, dzx) states due to the tetrahedral crystal field of the S atoms pushing the spin-up channel of the double degenerate eg (dz2, dx2 -y2) states down below the Fermi level EF. Mo doping not only influences the shape of the original broad absorption peak ranging from 2.5 to 20 eV of pure ZnS, but also leads to two new narrow absorption peaks appeared in the ranges from 0 to 3 eV and from 33 to 43 eV. Moreover, their maximum absorption rate and the corresponding energy increase with increasing Mo content. These results are very useful for Zn1-x Mox S to be applied in optical detectors and spintronics devices.

  17. Half-metallic behaviour in doped TiO2 (rutile) with double impurities: ab initio calculation

    NASA Astrophysics Data System (ADS)

    Fakhim Lamrani, A.; Belaiche, M.; Benyoussef, A.; El Kenz, A.

    2013-12-01

    Dilute magnetic oxides are without doubt among the most interesting classes of magnetic materials. However, the nature of their electronic structure and magnetic exchange is far from understood. Here, we apply the ab initio augmented spherical wave (ASW) method, with corrected generalised gradient approximation to study the electronic structure and magnetic properties of doped TiO2 rutile with double impurities. The study reveals a half-metallic ferromagnetic behaviour for Ti1-2x Cr x Mo x O2, and the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Mo, which would lead to the ferromagnetic state through the double-exchange mechanism in transition metal oxides.

  18. Spectroscopic Evidence for the Emergence of a Half-Metallic Surface State on the Bulk Insulator Sodium Cobaltate

    NASA Astrophysics Data System (ADS)

    Contryman, Alex W.; Niestemski, Francis; Xu, Gang; Zhang, Haijun; Chung, Sukbum; Chen, Yulin; Hesjedal, Thorsten; Patankar, Shreyas G.; Golubchik, Daniel; Orenstein, Joseph; Shen, Z. X.; Zhang, Shoucheng; Manoharan, Hari C.

    2014-03-01

    In recent years NaxCoO2 has attracted much attention for its unconventional superconductivity and antiferromagnetic phases. More recently, the stoichiometric compound NaCoO2 has been proposed as a platform for achieving topological superconductivity through its predicted half-metallic surface state. We characterize this surface state and its relationship to local sodium concentration using low-temperature scanning tunneling spectroscopy (STS) and tuning fork-based atomic force microscopy. We also examine the magnetic moment of the surface state through temperature-dependent STS and Kerr rotation spectroscopy. These results are compared with density functional theory-calculated band structure and local density of states. Supported by DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under contract DE-AC02-76SF00515. Alex W. Contryman is supported by a Dr. Robert N. Noyce Stanford Graduate Fellowship.

  19. Spin-split conduction band in EuB6 and tuning of half-metallicity with external stimuli

    NASA Astrophysics Data System (ADS)

    Kim, Jungho; Ku, Wei; Lee, Chi-Cheng; Ellis, D. S.; Cho, B. K.; Said, A. H.; Shvyd'ko, Y.; Kim, Young-June

    2013-04-01

    We report an Eu L3-edge resonant inelastic x-ray scattering (RIXS) investigation of the electronic structure of EuB6. We observe that the RIXS spectral weight around 1.1 eV increases dramatically when the system is cooled below the ferromagnetic ordering temperature and follows the magnetic order parameter. This spectral feature is attributed to the intersite excitation from the local 4f orbital to the spin-split 5d orbital on the neighboring site, illustrating the essential role of exchange splitting of the conducting electrons. Based on our density functional theory calculations and the RIXS data, EuB6 at low temperature can be consistently described with a semimetallic electronic structure with incomplete spin polarization. We propose that half-metallicity in EuB6 can be achieved utilizing the strong tunability of the electronic structure against gate voltage, strain, and magnetic field.

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

    NASA Astrophysics Data System (ADS)

    Matar, Samir F.

    2014-11-01

    Isoelectronic with CrO2, CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO4-type, characterized by short covalent Cr-N and long ionic Cr-F distances. Like CrO2 it is a half-metallic ferromagnet with M=2 μB/FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO2. The chemical bonding properties point to prevailing covalent Cr-N versus ionic Cr-F bonding. Different synthesis routes are examined.

  1. 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.

  2. First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets

    PubMed Central

    2011-01-01

    Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems. PMID:21711690

  3. Electronic and magnetic properties of Sr2MoBO6 (B=W, RE, Os): Investigation of possible half metal

    NASA Astrophysics Data System (ADS)

    Zu, Ningning; Li, Rui; Li, Qinan; Wang, Jing

    2016-02-01

    The magnetic ordering temperatures of Sr2CrBO6 (B=W, Re, Os) are the top three in the class of double perovskites so far, whereas among them only Sr2CrWO6 is a half metal. In this study, by substituting Cr with Mo, Sr2MoBO6 is investigated by using the density functional theory. The calculated results indicate that all the three Mo-based compounds exhibit the half metallic nature, in particular Sr2MoOsO6 is a compensated half metal. On the other hand, Sr2MoBO6 is estimated to have at least a comparable magnetic ordering temperature with that of Sr2CrOsO6 (experimental value of 725 K). Therefore, we expect that Sr2MoBO6 (B=W, Re, Os) would be promising candidates as spintronic materials.

  4. 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

  5. First-principles calculation of the effect of atomic disorder on the electronic structure of the half-metallic ferromagnet NiMnSb

    SciTech Connect

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

    1999-11-01

    The electronic structure of the half-metallic ferromagnet NiMnSb with three different types of atomic disorder is calculated using the layer Korringa-Kohn-Rostoker method in conjunction with the coherent potential approximation. Results indicate the presence of minority-spin states at the Fermi energy for degrees of disorder as low as a few percent. The resulting spin polarization below 100{percent} is discussed in the light of experimental difficulties confirming the half-metallic property of NiMnSb thin films directly. {copyright} {ital 1999} {ital The American Physical Society}

  6. Tunable ferromagnetic and antiferromagnetic interfacial exchange coupling in perpendicularly magnetized L10-MnGa/Co2FeAl Heusler bilayers

    NASA Astrophysics Data System (ADS)

    Ma, Q. L.; Mizukami, S.; Zhang, X. M.; Miyazaki, T.

    2014-12-01

    In this work, we report a tailorable exchange coupling (Jex) at the Mn62Ga38/Co2FeAl interface, where Mn62Ga38 and Co2FeAl alloys are tetragonal Heusler alloy with high perpendicular magnetic anisotropy and typical cubic Heusler alloy with soft magnetism, respectively. As the post annealing temperature (Ta) is lower than 375 °C, the Jex is ferromagnetic with strength controllable from 7.5 to 0.5 erg/cm2. Interestingly, as Ta increases higher than 400 °C, an antiferromagnetic Jex of -5.5 erg/cm2 is observed. The ferromagnetic/antiferromagnetic transition is further evidenced by the spin dependent transport property of the magnetic tunnel junctions with Mn62Ga38/Co2FeAl as electrode. Based on structure characterization, the variation of Jex during annealing is discussed.

  7. 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.

  8. Electronic specific heat enhancement in the half-metallic ferromagnet Cro2 explained by Fermi Liquid Theory

    NASA Astrophysics Data System (ADS)

    Chura, Raul; Bedell, Kevin

    2007-03-01

    Available data on the electronic specific heat of the half-metallic ferromagnet (HMF) CrO2, show that the obtained experimental values are systematically greater than the corresponding theoretical ones calculated through various band theory methods. This discrepancy is due to the presence of many-electron correlation effects (spin fluctuations, strong electron-magnon scattering) which are not taken into account in the band theory calculations. A renormalization of the band theory results is therefore needed to account for the observed enhancement in the value of the specific heat. A microscopic many-electron approach has been proposed and explains the referred enhancement in terms of non-quasiparticle effects. It has been argued that Fermi liquid theory is not sufficient to provide the appropriate renormalization able to explain the observed enhancement in the electronic specific heat of HMFs. Contrary to this statement, we have shown that the introduction of a spin-dependent density of states, in the framework of the Fermi liquid theory for spin polarized systems, gives place to a renormalization which, indeed, provides a reasonable account of the observed enhancement in the electronic specific heat of the HMF CrO2.

  9. Overcoming magnetic frustration and promoting half-metallicity in spinel CoCr2O4 by doping with Fe

    NASA Astrophysics Data System (ADS)

    Ganguly, Shreemoyee; Chimata, Raghuveer; Sanyal, Biplab

    2015-12-01

    In this paper, we present a systematic study of the effects of Fe doping on the electronic and magnetic structures of spinel CoCr2O4 by ab initio density functional theory and atomistic spin dynamics calculations. Our calculated magnetic structure for pristine CoCr2O4 correctly reproduces the experimental one with a q-vector of (0.67, 0.67,0.0), establishing the accuracy of the calculated interatomic exchange interactions. We show that the noncollinear spin structure with a nonzero q-vector in the spinel structure is driven towards collinearity by Fe doping by a complex interplay between interatomic exchange interactions. In the inverse spinel structure with 100% Fe doping, a collinear antiferromagnetic order develops along with a half-metallic electronic structure, which evolves due to the chemical disorder between Fe and Co in the B sites described by the coherent potential approximation. This is a comprehensive theoretical study to understand the evolution of magnetic and electronic properties of multiferroic CoCr2O4 doped with Fe.

  10. Elevated Curie temperature and half-metallicity in the ferromagnetic semiconductor LaxEu1 -xO

    NASA Astrophysics Data System (ADS)

    Monteiro, Pedro M. S.; Baker, Peter J.; Hine, Nicholas D. M.; Steinke, Nina-J.; Ionescu, Adrian; Cooper, Joshaniel F. K.; Barnes, Crispin H. W.; Kinane, Christian J.; Salman, Zaher; Wildes, Andrew R.; Prokscha, Thomas; Langridge, Sean

    2015-07-01

    Here we study the effect of La-doping in EuO thin films using superconducting quantum interference device magnetometry, muon spin rotation (μ SR ) , polarized neutron reflectivity (PNR), and density functional theory (DFT). The μ SR data shows that the La0.15Eu0.85O is homogeneously magnetically ordered up to its elevated TC. It is concluded that bound magnetic polaron behavior does not explain the increase in TC and an Ruderman-Kittel-Kasuya-Yosida-like (RKKY-like) interaction is consistent with the μ SR data. The estimation of the magnetic moment by DFT simulations concurs with the results obtained by PNR, showing a reduction of the magnetic moment per LaxEu1 -xO for increasing lanthanum doping. This reduction of the magnetic moment is explained by the reduction of the number of Eu-4 f electrons present in all the magnetic interactions in EuO films. Finally, we show that an upwards shift of the Fermi energy with La or Gd doping gives rise to half-metallicity for doping levels as high as 3.2%.

  11. Half-metallic ferromagnetism on surfaces of insulating and antiferromagnetic LaFeO3 thin films

    NASA Astrophysics Data System (ADS)

    Mishra, Rohan; Kim, Young-Min; He, Qian; Kim, Seong-Keun; Chang, Seohyoung; Bhattacharya, Anand; Pantelides, Sokrates T.; Borisevich, Albina

    The surfaces of perovskite transition metal oxides having correlated electrons show novel electronic and magnetic phenomena. In this work, we combine scanning transmission electron microscopy imaging and electron energy loss spectroscopy (EELS) with density functional theory (DFT) calculations to study the surface of (LaFeO3)m /(SrFeO3)n heterostructure thin films. Using EELS, we observe a reduction in the oxidation state of Fe on moving from the bulk to the surface over a length of ~5 unit cells. Simultaneously acquired STEM images allow us to map the associated changes in their structure, such as cation displacements and changes in oxygen polyhedral tilts. DFT calculations coupled with the STEM results show that by reducing the surface layer of a LaFeO3 film such that the surface is terminated with FeO4 tetrahedra instead of the FeO6 octahedra as present in the bulk, it is possible to stabilize an exotic phase where the surface layer displays a half-metallic ferromagnetic behavior, while the bulk remains antiferromagnetic and insulating, similar to the class of topological insulators. The calculations also predict that the magnetism and conductivity at the surface can be controlled by the partial pressure of oxygen.

  12. Quantum Tunneling of Magnetization in Ultrasmall Half-Metallic V3O4 Quantum Dots: Displaying Quantum Superparamagnetic State

    PubMed Central

    Xiao, Chong; Zhang, Jiajia; Xu, Jie; Tong, Wei; Cao, Boxiao; Li, Kun; Pan, Bicai; Su, Haibin; Xie, Yi

    2012-01-01

    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. PMID:23091695

  13. 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.

  14. Colossal Proximity Effect in a Superconducting Triplet Spin Valve Based on the Half-Metallic Ferromagnet CrO2

    NASA Astrophysics Data System (ADS)

    Singh, A.; Voltan, S.; Lahabi, K.; Aarts, J.

    2015-04-01

    Combining superconductors (S ) and ferromagnets (F ) offers the opportunity to create a new class of superconducting spintronic devices. In particular, the S /F interface can be specifically engineered to convert singlet Cooper pairs to spin-polarized triplet Cooper pairs. The efficiency of this process can be studied using a so-called triplet spin valve (TSV), which is composed of two F layers and a S layer. When the magnetizations in the two F layers are not collinear, singlet pairs are drained from the S layer, and triplet generation is signaled by a decrease of the critical temperature Tc. Here, we build highly efficient TSVs using a 100% spin-polarized half-metallic ferromagnet, CrO2 . The application of out-of-plane magnetic fields results in an extremely strong suppression of Tc, by well over a Kelvin. The observed effect is an order of magnitude larger than previous studies on TSVs with standard ferromagnets. Furthermore, we clearly demonstrate that this triplet proximity effect is strongly dependent on the transparency and spin activity of the interface. Our results are particularly important in view of the growing interest in generating long-range triplet supercurrents for dissipationless spintronics.

  15. 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. PMID:27494488

  16. 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.

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

    NASA Astrophysics Data System (ADS)

    Galanakis, I.; Lekkas, I.

    2010-09-01

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

  18. Magnetic and magnetotransport properties of half-metallic CrO2-SnO2 composites

    NASA Astrophysics Data System (ADS)

    Fan, Yinbo; Wang, Fangbiao; Wen, Gehui; Li, Faming; Zhang, Caiping; Zhang, Songbo; Ma, Hongan; Jia, Xiaopeng

    2013-12-01

    Half-metallic (CrO2)1-x-(SnO2)x composites were prepared under high temperature and high pressure conditions. The composites are composed of large rod-like CrO2 grains and small SnO2 nanoparticles. The CrO2 in the composites is very pure and its saturation magnetization is very close to the theoretical value. The composition dependence of magnetic and magnetotransport properties of the composites was studied. The coercive force (Hc) and remanence ratio (Mr/Ms) of the composites increase dramatically with increasing SnO2 content x for x > 0.6. This should be due to that the CrO2 grains have been well separated by SnO2 nanoparticles and the magnetic interactions among CrO2 grains become weak when x > 0.6. The resistivity and magnetoresistance at 5 K of the composites increase with increasing x, and the increase quickens up at x = 0.5. When x ≥ 0.5, the (CrO2)1-x-(SnO2)x composites show insulator behavior, and the temperature dependence of the resistivity can be well described by fluctuation-induced tunneling model. But when x ≤ 0.4, the (CrO2)1-x-(SnO2)x composites show insulator-metal transitions, and the transition temperature increases with increasing SnO2 concentration. Below the transition temperature, their resistivity can also be explained by fluctuation-induced tunneling model. The (CrO2)1-x-(SnO2)x composites show greater magnetoresistance than pure CrO2 at low temperature, which is attributed to enhancement of tunneling magnetoresistance by adding of SnO2.

  19. 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

  20. Artificially engineered Heusler ferrimagnetic superlattice exhibiting perpendicular magnetic anisotropy.

    PubMed

    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 (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. PMID:25597496

  1. 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.

  2. 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.

  3. 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.

  4. Electronic and magnetic properties of early transition-metal substituted iron-cyclopentadienyl sandwich molecular wires: Parity-dependent half-metallicity

    NASA Astrophysics Data System (ADS)

    Li, Yuanchang; Zhou, Gang; Wu, Jian; Duan, Wenhui

    2011-07-01

    Electronic and magnetic properties of early transition metals (V, Ti, Sc)-FekCpk + 1 sandwich molecular wires (SMWs) are investigated by means of ab initio calculations. It is found that all SMWs favor a ferromagnetic ground state. Significantly, V-FekCpk + 1 SMWs are either half-metallic or semiconducting, dependent upon the parity (even or odd) of the number (k) of Fe atoms in the unit cell of SMWs. This parity oscillation of conductive properties results from the combined effects of the band-folding and gap-opening at the Brillouin-zone boundary of one-dimensional materials. In contrast, Sc-FekCpk + 1 and Ti-FekCpk + 1 SMWs are always semiconducting. Our work may open up the way toward half metal/semiconductor heterostructures with perfect atomic interface.

  5. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

    NASA Astrophysics Data System (ADS)

    Kaiwu, Luo; Lingling, Wang; Quan, Li; Tong, Chen; Liang, Xu

    2015-08-01

    First-principles calculations have been used to research the electronic structure and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) terminated/jointed by armchair dimer-Fe chains (respectively called Fe-terminated ZBNNRs and Fe-jointed ZBNNRs). The Fe-terminated ZBNNRs is a semiconductor for different ribbon widths, and the Fe-jointed ZBNNRs become half-metallic regardless of the ribbon width. The magnetism of both structures mainly stems from the Fe atoms. It is found that the self-metallicity of the Fe-jointed ZBNNRs results from the strong interaction between the 3d orbitals of Fe atoms and the 2p orbitals of N atoms. The stability of the Fe-jointed ZBNNRs under room temperature has been confirmed by molecular dynamics simulation. This kind of half-metal property means a selectivity for the two different electrons, it can be applied to spintronics devices. Other transition-metal jointed ZBNNRs are also studied, which can be metals, half-metals or semiconductors with different ground states. Project supported by the National Natural Science Foundation of China (Nos. 61176116, 11074069), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (No. 20120161130003).

  6. 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.

  7. Study of the electronic structure and half-metallicity of CaMnO3/BaTiO3 superlattice

    NASA Astrophysics Data System (ADS)

    Wang, Kai; Jiang, Wei; Chen, Jun-Nan; Huang, Jian-Qi

    2016-09-01

    In this paper, the electronic structure, magnetic properties and half-metallicity of the CaMnO3/BaTiO3 superlattice are investigated by employing the first-principle calculation based on density functional theory within the GGA or GGA + U exchange-correlation functional. The CaMnO3/BaTiO3 superlattice is constructed by the cubic CaMnO3 and the tetragonal ferroelectric BaTiO3 growing alternately along (0 0 1) direction. The cubic CaMnO3 presents a robust half-metallicity and a metastable ferromagnetic phase. Its magnetic moment is an integral number of 3.000 μB per unit cell. However, the CaMnO3/BaTiO3 superlattice has a stable ferromagnetic phase, for which the magnetic moment is 12.000 μB per unit cell. It also retains the robust half-metallicity which mainly results from the strong hybridization between Mn and O atoms. The results show that the constructed CaMnO3/BaTiO3 superlattice exhibits superior magnetoelectric properties. It may provide a theoretical reference for the design and preparation of new multiferroic materials.

  8. First-principles study on half-metallic ferromagnetism in the diluted magnetic semiconductor (DMS) Al1-xMnxP compounds

    NASA Astrophysics Data System (ADS)

    Kervan, Selçuk; Kervan, Nazmiye

    2015-05-01

    We report the half-metallic properties of the Mn-doped AlP compounds using the full-potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA) embedded in WIEN2k code. Geometry optimization for the Al1-xMnxP compounds was carried out for the different Mn concentrations x=0.0, 0.0625, 0.125 and 0.25 using supercell. The calculated band structure and density of states show that the half-metallic ferromagnetism is stable for the x=0.0625, 0.125 and 0.25 with a total magnetization of 4 μB/f.u. The total magnetic moment is mainly due to Mn-d states occurring around the Fermi level. The half-metallic band gaps are 1.70, 1.52 and 1.68 eV for x=0.0625, 0.125 and 0.25, respectively. We also performed GGA with the Hubbard correction (GGA+U) to minimize self-interaction errors.

  9. 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.

  10. Structural, electronic, magnetic and thermodynamic properties of full-Heusler compound Co2VSi: Ab initio study

    NASA Astrophysics Data System (ADS)

    Bentouaf, Ali; Hassan, Fouad El Haj

    2015-05-01

    Density functional theory based on full-potential linearized augmented plane wave (FP LAPW) method is used to investigate the structural, electronic and magnetic properties of Co2VSi Heusler alloys, with L21 structure. It is shown that calculated lattice constants and spin magnetic moments using the general gradient approximation method are in good agreement with experimental values. We also presented the thermal effects using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. Temperature and pressure effects on the structural parameters, heat capacities, thermal expansion coefficient, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

  11. Perpendicular Magnetic Anisotropy of Full-Heusler Films in Pt/Co2FeAl/MgO Trilayers

    NASA Astrophysics Data System (ADS)

    Li, Xiaoqi; Yin, Shaoqian; Liu, Yupeng; Zhang, Delin; Xu, Xiaoguang; Miao, Jun; Jiang, Yong

    2011-04-01

    We report on perpendicular magnetic anisotropy (PMA) in a Pt/Co2FeAl/MgO sandwiched structure with a thick Co2FeAl layer of 2-2.5 nm. The PMA is thermally stable and the anisotropy energy density Ku is 1.3×106 erg/cm3 for the structure with 2 nm Co2FeAl after annealing at 350 °C. The annealing temperature and Co2FeAl thickness greatly affect the PMA. Our results provide an effective way to realize relatively thick perpendicularly magnetized Heusler alloy films.

  12. Ab initio prediction of ferrimagnetism, exchange interactions and Curie temperatures in Mn2TiZ Heusler compounds

    NASA Astrophysics Data System (ADS)

    Meinert, M.; Schmalhorst, J.-M.; Reiss, G.

    2011-01-01

    The Heusler compounds Mn2TiZ (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 = NV - 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, Mn2TiSi, Mn2TiGe, and Mn2TiSn are proposed as candidates for spintronic applications.

  13. 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.

  14. 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.).

  15. Local electronic state in the half-metallic ferromagnet CrO2 investigated by site-selective 53Cr NMR measurements

    NASA Astrophysics Data System (ADS)

    Takeda, Hikaru; Shimizu, Yasuhiro; Kobayashi, Yoshiaki; Itoh, Masayuki; Jin-no, Takaaki; Isobe, Masahiko; Ueda, Yutaka; Yoshida, Sho; Muraoka, Yuji; Yokoya, Takayoshi

    2016-06-01

    We have made 53Cr NMR measurements on polycrystalline and single-crystalline film samples to study the local electronic state of a half-metallic ferromagnet CrO2 which has the rutile structure with one crystallographically equivalent Cr site. We observe two kinds of 53Cr NMR spectra in the ferromagnetic state of both the samples. An analysis on the hyperfine field shows the presence of two Cr sites with different orbital occupancies, suggesting that a local orbital order takes place with breaking the local symmetry in the rutile structure. This may be ascribed to the negative charge transfer between chromium and oxygen ions.

  16. Structural, magnetic and transport properties of Co2FeAl Heusler films with varying thickness

    NASA Astrophysics Data System (ADS)

    Wang, Xiaotian; Li, Yueqing; Du, Yin; Dai, Xuefang; Liu, Guodong; Liu, Enke; Liu, Zhongyuan; Wang, Wenhong; Wu, Guangheng

    2014-08-01

    We report on a systematic study of the structural, magnetic properties and the anomalous Hall effect, in the Heusler alloy Co2FeAl (CFA) epitaxial films on MgO (001), as a function of film thickness. It was found that the epitaxial CFA films show a highly ordered B2 structure with an in-plane uniaxial magnetic anisotropy. The electrical transport properties reveal that the lattice and magnon scattering contributions to the longitudinal resistivity. Independent on the thickness of films, the anomalous Hall resistivity of CFA films is found to be dominated by skew scattering only. Moreover, the anomalous Hall resistivity shows weakly temperature dependent behavior, and its absolute value increases as the thickness decreases. We attribute this temperature insensitivity in the anomalous Hall resistivity to the weak temperature dependent of tunneling spin-polarization in the CFA films, while the thickness dependence behavior is likely due to the increasing significance of interface or free surface electronic states.

  17. Structural, half-metallic magnetism and elastic properties of the KMnQ2 (Q=O, S, Se, Te) chalcogenides from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Benmakhlouf, A.; Bentabet, A.; Bouhemadou, A.; Maabed, S.; Benghia, A.; Khenata, R.; Bin-Omran, S.

    2016-06-01

    The structural, electronic, magnetic and elastic properties of the ternary chalcogenides KMnQ2 (Q=O, S, Se, Te) crystals were investigated by means of spin-polarized density functional theory calculations. The 3d orbitals of the Mn atoms were treated using the GGA+U approach. The calculated equilibrium structural parameters agree well with the experimental data. Based on the analysis of the spin-polarized band structures and density of states, we predict the half-metallic character of the studied compounds, with a half-metallic gap of 1.38 eV, 0.53 eV, 0.37 eV and 0.14 eV for KMnO2, KMnS2, KMnSe2 and KMnTe2, respectively, and a total magnetic moment of 4.00μB per unit-cell for all considered structures. The examined properties for the title compounds include also the single-crystal elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio.

  18. Vacancy-induced insulator - direct spin gapless semiconductor - half-metal transition in double perovskite La2CrFeO6: A first-principles study

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    Double perovskite oxide La2CrFeO6 with the characteristic of ferrimagnetic insulator has been reported by Chakraverty and Lee et al. Engineering the physical properties of materials, including obtaining unusual properties, can be achieved by some measures, and defect-tuning has been one of the most efficient measures. Here, by using density-functional calculations, La vacancy is introduced in La2CrFeO6 and special properties are obtained successfully. The results show that the magnetic phase of La2CrFeO6 would transfer from ferrimagnetic to ferromagnetic ordering as long as La vacancy is introduced. Furthermore, La1.75CrFeO6 shows direct spin gapless semiconductor, and La1.5CrFeO6 behaves as half-metal with the half-metallic gap of 0.42 eV. In the whole range of La vacancy, the electronic configurations of both Cr and Fe ions exhibit high-spin states, the magnetic moment of Fe remains 4.20 μB, while that of Cr ions decreases from 2.66 to 1.97 μB with increasing the amount of La vacancy. This work opens an alternative way to design spintronic materials, especially for direct spin gapless semiconductors which have never been reported in perovskite oxides.

  19. 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.

  20. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study.

    PubMed

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-12-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a. PMID:26858159

  1. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3 d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

    NASA Astrophysics Data System (ADS)

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-02-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3 d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a

  2. Growth of polycrystalline Heusler alloys for spintronic devices

    NASA Astrophysics Data System (ADS)

    Sagar, J.; Yu, C. N. T.; Lari, L.; Hirohata, A.

    2014-07-01

    We have prepared polycrystalline Co2FeSi thin films on a number of seed layers to optimize their structural and magnetic properties. Using a Cr/Ag combined seed layer, films have been produced with extremely low interfacial roughness (<1 nm) and controllable coercivities in the range 12-27 Oe. Such a structure would be suitable for the free layer in a spintronic device. Using a NiCr seed layer and IrMn as an antiferromagnetic layer a small exchange bias of ˜30 Oe has been achieved. However the use of a 0.5 nm Mn layer at the IrMn/Co2FeSi interface increases the exchange bias (Hex) to 375 Oe after annealing. This structure would be suitable for the pinned layer in a spintronic device.

  3. 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

    2015-01-01

    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

  4. Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

    NASA Astrophysics Data System (ADS)

    Fu, Chenguang; Bai, Shengqiang; Liu, Yintu; Tang, Yunshan; Chen, Lidong; Zhao, Xinbing; Zhu, Tiejun

    2015-09-01

    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.

  5. 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

  6. Half-metallic ferromagnetism in Fe-doped Zn{sub 3}P{sub 2} from first-principles calculations

    SciTech Connect

    Jaiganesh, G. Jaya, S. Mathi

    2014-04-24

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

  7. Half-metallic ferromagnetism in Al1-xCrxP and superlattices (AlP)n/(CrP)m by density functional calculations

    NASA Astrophysics Data System (ADS)

    Merabet, M.; Rached, D.; Benalia, S.; Reshak, A. H.; Bettahar, N.; Righi, H.; Baltache, H.; Soyalp, F.; Labair, M.

    2014-01-01

    Using the first-principles full-potential linear muffin-tin orbital (FP-LMTO) method based on density functional theory, we have investigated the electronic structure and magnetism of order dilute ferromagnetic semiconductor Al1-xCrxP (x = 0.125, 0.25 and 0.50) and the superlattices (AlP)1/(CrP)1 and (AlP)3/(CrP)1. For the exchange-correlation functional, the generalized gradient approximation (GGA) has been used. It is shown that these compounds are half-metallic ferromagnets. Calculations of the s-d exchange constant N0α and p-d exchange constant N0β clearly indicate the magnetic nature of these compounds. We observe that p-d hybridization reduces the local magnetic moment of Cr from its free space charge value and produces small local magnetic moments on the non-magnetic Al and P sites.

  8. Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in Ba0.60K0.40Mn2As2

    NASA Astrophysics Data System (ADS)

    Pandey, Abhishek; Ueland, B. G.; Yeninas, S.; Kreyssig, A.; Sapkota, A.; Zhao, Yang; Helton, J. S.; Lynn, J. W.; McQueeney, R. J.; Furukawa, Y.; Goldman, A. I.; Johnston, D. C.

    2013-07-01

    Magnetization, nuclear magnetic resonance, high-resolution x-ray diffraction, and magnetic field-dependent neutron diffraction measurements reveal a novel magnetic ground state of Ba0.60K0.40Mn2As2 in which itinerant ferromagnetism (FM) below a Curie temperature TC≈100K arising from the doped conduction holes coexists with collinear antiferromagnetism (AFM) of the Mn local moments that order below a Néel temperature TN=480K. The FM ordered moments are aligned in the tetragonal ab plane and are orthogonal to the AFM ordered Mn moments that are aligned along the c axis. The magnitude and nature of the low-T FM ordered moment correspond to complete polarization of the doped-hole spins (half-metallic itinerant FM) as deduced from magnetization and ab-plane electrical resistivity measurements.

  9. Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6.

    PubMed

    Zu, Ningning; Wang, Jing; Wang, Ying; Wu, Zhijian

    2014-06-21

    La2VMnO6 is an insulating ferrimagnet experimentally. By substituting La with Sr, La2-xSrxVMnO6 (x = 0.5, 1.0, 1.5, 2.0) was investigated using the density functional theory. Our results indicated that half metallic properties are obtained for x = 0.5, 1.5, 2.0. For x = 1.0, it is insulating. With the increase of hole doping, the holes initially go to V 3d orbitals for x = 0.5, 1.0, and after that, the holes go to the Mn 3d orbitals for x = 1.5, 2.0. Ferrimagnetic coupling between V and Mn is found to be the ground state for x = 0.5, 1.5, while for x = 1.0 and 2.0, ferromagnetic and antiferromagnetic couplings between Mn and Mn are competitive for the ground state. PMID:24769726

  10. Effect of Si substitution on electronic structure and magnetic properties of Heusler compounds Co2TiAl1-xSix

    NASA Astrophysics Data System (ADS)

    Zareii, Seyyed Mojtaba; Arabi, Hadi; Sarhaddi, Reza

    2012-09-01

    The electronic structures of Co-based Heusler compounds CoTiAl1-xSix (x=0, 0.25, 0.5, 0.75 and 1) are calculated by first-principles using the full potential linearized augmented plane wave (FP-LAPW) method within GGA and LSDA+U scheme. Particular emphasis was put on the role of the main group elements. In recent years, the GGA calculations of Co2TiAl (x=0) and Co2TiSi (x=1) indicated that they are half-metallic, but the electronic structure of this compound with x=0.25, 0.5 and 0.75 has not been reported yet, neither theoretically nor experimentally. The calculated results reveal that these are half-metallic and exhibit an energy gap in the minority spin state and also show 100% spin polarization. The substitution of Al by Si leads to an increase in the number of valence electrons, with increasing x. Our calculated results clearly show that with the Si doping, the lattice parameter linearly decreases; bulk modulus increases, and the total magnetic moment increases. The calculated energy gap in the minority spin state, using GGA scheme, was smaller than that obtained by using LSDA+U scheme. The outcomes of this research also show that the Co-3d DOS and therefore, the magnetic properties of compounds are dependent on electron concentration of the main group elements and it will affect the degree of p-d orbital occupation.

  11. Impact of local order and stoichiometry on the ultrafast magnetization dynamics of Heusler compounds

    NASA Astrophysics Data System (ADS)

    Steil, Daniel; Schmitt, Oliver; Fetzer, Roman; Kubota, Takahide; Naganuma, Hiroshi; Oogane, Mikihiko; Ando, Yasuo; Rodan, Steven; Blum, Christian G. F.; Balke, Benjamin; Wurmehl, Sabine; Aeschlimann, Martin; Cinchetti, Mirko

    2015-04-01

    Nowadays, a wealth of information on ultrafast magnetization dynamics of thin ferromagnetic films exists in the literature. Information is, however, scarce on bulk single crystals, which may be especially important for the case of multi-sublattice systems. In Heusler compounds, representing prominent examples for such multi-sublattice systems, off-stoichiometry and degree of order can significantly change the magnetic properties of thin films, while bulk single crystals may be generally produced with a much more well-defined stoichiometry and a higher degree of ordering. A careful characterization of the local structure of thin films versus bulk single crystals combined with ultrafast demagnetization studies can, thus, help to understand the impact of stoichiometry and order on ultrafast spin dynamics. Here, we present a comparative study of the structural ordering and magnetization dynamics for thin films and bulk single crystals of the family of Heusler alloys with composition Co2Fe1 - xMnxSi. The local ordering is studied by 59Co nuclear magnetic resonance (NMR) spectroscopy, while the time-resolved magneto-optical Kerr effect gives access to the ultrafast magnetization dynamics. In the NMR studies we find significant differences between bulk single crystals and thin films, both regarding local ordering and stoichiometry. The ultrafast magnetization dynamics, on the other hand, turns out to be mostly unaffected by the observed structural differences, especially on the time scale of some hundreds of femtoseconds. These results confirm hole-mediated spin-flip processes as the main mechanism for ultrafast demagnetization and the robustness of this demagnetization channel against defect states in the minority band gap as well as against the energetic position of the band gap with respect to the Fermi energy. The very small differences observed in the magnetization dynamics on the picosecond time-scale, on the other hand, can be explained by considering the

  12. Research on new rare-earth half-metallic ferromagnets X0.75Eu0.25O (X=Ca, Sr and Ba) based on the first-principles calculations

    NASA Astrophysics Data System (ADS)

    Jun, Liu; Xiao-Lan, Yang; Wei, Kang

    2016-09-01

    New rare-earth half-metallic ferromagnets X0.75Eu0.25O (X=Ca, Sr and Ba) with the NaCl structure are predicted based on the first-principles calculations. These materials only have up-spin subbands at the Fermi level and their net magnetic moments are all 7.00 μB per unit cell, which exhibits the evident half-metallic characteristics. Their energy gaps and half-metallic gaps are both wide so that they all have high Curie temperatures and stable half-metallicity, holding great potential applications in spintronics. From the calculated formation energies, it is possible to prepare Sr0.75Eu0.25O and Ba0.75Eu0.25O experimentally. However, it may be difficult to prepare Ca0.75Eu0.25O in experiments. The magnetic moments and the half-metallicity of X0.75Eu0.25O mainly originate from the spin-polarization of Eu 4f-orbitals, which are caused by the strong octahedral crystal field in the ligand compound ML6 consisting of the Eu-ion and six O-ions around it.

  13. Doping designed half-Heusler insulators

    NASA Astrophysics Data System (ADS)

    Yu, Yonggang; Zhang, Xiuwen; Yu, Liping; Yan, Feng; Nagaraja, A.; Mason, T. O.; Zunger, Alex

    2015-03-01

    The 18-valence-electron 1:1:1 compounds of the type III-X-V, IV-X-IV, IV-IX-V and V-IX-IV include thermoelectric materials, topological insulators, and recently a high mobility p-type transparent conductor TaIrGe (arXiv:1406.0872), yet their intrinsic doping trends are poorly known or understood. Using the ``modern theory of doping'' that addresses via DFT and HSE the thermodynamic formation energies and the DFT-corrected transition levels in the gap, we find the following interesting trends: (1) High atomic number compounds such as TaIrGe made of metallic elements can surprisingly have a large band gap (direct) of ~ 2.5 eV. (2) Half-Heusler such as A(IV)B(X)C(IV) is naturally n-type if its DFT calculated chemical stability field resides within the A-rich or B-rich domain of the stability triangle, while it is p-type if it resides within the C-rich domain. Such calculations provide a good metric. (3) When the B atom [at (1/4,1/4,1/4)] is as large as Ir or Pt, the compound prefers p-type because the C-on-A antisite [such as Ge Ta (1 -) ] is a shallow acceptor producing holes yet the hole-killer donor of B-interstitial is unfavorable. (4) When B =Ni or Co, the compound favors n-type due to the dominance of B-interstitial defects (e.g. TiCoSb). We will show the calculated leading defect types and the dependence of carrier concentrations on chemical conditions for newly predicted half-Heulser insulators. This study is supported by DOE, Office of Science, Basic Energy Science, MSE division grant to CU Boulder.

  14. Resonant impurity states in chemically disordered half-Heusler Dirac semimetals

    NASA Astrophysics Data System (ADS)

    Chadova, K.; Ködderitzsch, D.; Minár, J.; Ebert, H.; Kiss, J.; D'Souza, S. W.; Wollmann, L.; Felser, C.; Chadov, S.

    2016-05-01

    We address the electron transport characteristics in bulk half-Heusler alloys with their compositions tuned to the borderline between topologically nontrivial semimetallic and trivial semiconducting phases. Accurate first-principles calculations based on the coherent potential approximation (CPA) reveal that all the studied systems exhibit sets of dispersionless impurity-like resonant levels, with one of them being located at the Dirac point. By means of the Kubo-Bastin formalism we reveal that the residual conductivity of these alloys is strongly suppressed by impurity scattering, whereas the spin Hall conductivity exhibits a rather complex behavior induced by the resonant states. In particular for LaPt0.5Pd0.5Bi we find that the total spin Hall conductivity is strongly suppressed by two large and opposite contributions: the negative Fermi-surface contribution produced by the resonant impurity and the positive Fermi-sea term stemming from the occupied states. At the same time, we identify no conductivity contributions from the conical states.

  15. Tunable ferromagnetic and antiferromagnetic interfacial exchange coupling in perpendicularly magnetized L1{sub 0}-MnGa/Co{sub 2}FeAl Heusler bilayers

    SciTech Connect

    Ma, Q. L. Mizukami, S.; Zhang, X. M.; Miyazaki, T.

    2014-12-21

    In this work, we report a tailorable exchange coupling (J{sub ex}) at the Mn{sub 62}Ga{sub 38}/Co{sub 2}FeAl interface, where Mn{sub 62}Ga{sub 38} and Co{sub 2}FeAl alloys are tetragonal Heusler alloy with high perpendicular magnetic anisotropy and typical cubic Heusler alloy with soft magnetism, respectively. As the post annealing temperature (T{sub a}) is lower than 375 °C, the J{sub ex} is ferromagnetic with strength controllable from 7.5 to 0.5 erg/cm{sup 2}. Interestingly, as T{sub a} increases higher than 400 °C, an antiferromagnetic J{sub ex} of −5.5 erg/cm{sup 2} is observed. The ferromagnetic/antiferromagnetic transition is further evidenced by the spin dependent transport property of the magnetic tunnel junctions with Mn{sub 62}Ga{sub 38}/Co{sub 2}FeAl as electrode. Based on structure characterization, the variation of J{sub ex} during annealing is discussed.

  16. Exchange mechanism of half-metallic ferromagnetism of TiO 2 doped with double impurities: A first-principles ASW study

    NASA Astrophysics Data System (ADS)

    Fakhim Lamrani, A.; Belaiche, M.; Benyoussef, A.; El Kenz, A.; Saidi, E. H.

    2010-02-01

    The electronic structure and ferromagnetic properties of rutile TiO 2 doped with double-impurities Ti 1-2xCr xMn xO 2 has been investigated using first-principles calculations within the density-functional theory (DFT) and the local density approximation (LDA), functional for treating the effects of exchange and correlation. They were performed using the scalar-relativistic implementation of the augmented spherical wave (ASW). The advantages of doping TiO 2 with double impurities instead of single impurities are the increase of the total moment of the system and the exhibition of the half-metallic ferromagnetic nature in Cr- and Mn-doped TiO 2 rutile. These behaviors are due to the hybridization of Cr 3d states and nearest-neighboring O 2p states. The spin-spin interaction between magnetic impurities examined by the total energy between parallel and antiparallel aligned states indicated that the Cr and Mn impurities are energetically favorable to be parallel coupled, which mean that the ferromagnetic state is more stable than the ferrimagnetic one. We proposed a bond magnetic polarons (BMP) model, based on localized carriers, to explain the mechanism of ferromagnetism in these systems.

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

    NASA Astrophysics Data System (ADS)

    Tsirogiannis, Christos; Galanakis, Iosif

    2015-11-01

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

  18. Fabrication and characterization of nanostructured Fe{sub 3}S{sub 4}, an isostructural compound of half-metallic Fe{sub 3}O{sub 4}

    SciTech Connect

    Li, Peng; Xia, Chuan; Zhang, Qiang; Alshareef, Husam N.; Zhang, Xi-xiang; Guo, Zaibing; Cui, Wenyao; Bai, Haili

    2015-06-14

    High-purity, well-crystallized spinel Fe{sub 3}S{sub 4} nanoplatelets were synthesized by the hydrothermal method, and the saturation magnetic moment of Fe{sub 3}S{sub 4} was measured at 1.83 μ{sub B}/f.u. The temperature-dependent resistivity of Fe{sub 3}S{sub 4} was metallic-like for T < 180 K: room-temperature resistivity was measured at 7.711 × 10{sup 3 }μΩ cm. The anomalous Hall conductivity of Fe{sub 3}S{sub 4} 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 Fe{sub 3}S{sub 4} is a metal and not a half metal as expected.

  19. Promising half-metallic ferromagnetism in double perovskites Ba2VTO6 (T=Nb and Mo): Ab-initio LMTO-ASA investigations

    NASA Astrophysics Data System (ADS)

    Musa Saad H.-E., M.

    2012-07-01

    The electronic and magnetic properties of new ordered vanadium-based double perovskite oxides Ba2VTO6 (T=Nb and Mo) have been investigated using the ab-initio linear muffin-tin orbitals method with the atomic-sphere approximation (LMTO-ASA). The calculations performed by using the local spin-density approximation with on-site Coulomb interaction (LSDA+U) style. The self-consistent band structure calculations predict half-metallic ferromagnetic (HM-FM) ground states with total spin magnetic moments of 2.1021 μB and 3.0633 μB per formula unit cell for Ba2VNbO6 and Ba2VMoO6, respectively. HM-FM nature in two compounds organizes from the ddpπ-superexchange interactions 3d-t2g2-O (2p)-4d-t2gn (n=0 or 1), conformity with Zener-Goodenough-Kanamori rules.

  20. Tunneling conductance through the half-metal/conical magnet/superconductor junctions in the adiabatic and non-adiabatic regimes: Self-consistent calculations

    NASA Astrophysics Data System (ADS)

    Wójcik, P.; Zegrodnik, M.; Rzeszotarski, B.; Adamowski, J.

    2016-09-01

    The tunneling conductance through the half-metal/conical magnet/superconductor (HM/CM/SC) junctions is investigated with the use of the Bogoliubov-de Gennes equations in the framework of Blonder-Tinkham-Klapwijk formalism. Due to the spin band separation in the HM, the conductance in the subgap region is mainly determined by the anomalous Andreev reflection, the probability of which strongly depends on the spin transmission in the CM layer. We show that the spins of electrons injected from the HM can be transmitted through the CM to the SC either adiabatically or non-adiabatically depending on the period of the spatial modulation of the exchange field. We find that the conductance in the subgap region oscillates as a function of the CM layer thickness wherein the oscillations transform from the irregular pattern in the non-adiabatic regime to the regular one in the adiabatic regime. For both adiabatic and non-adiabatic transport regimes the conductance is studied over a broad range of parameters determining the spiral magnetization in the CM. We find that in the non-adiabatic regime, the decrease of the exchange field amplitude in the CM leads to the emergence of the conductance peak for the particular CM thickness in agreement with recent experiments.

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

  2. Spin-transfer switching in full-Heusler Co2FeAl-based magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Sukegawa, Hiroaki; Wen, Zhenchao; Kondou, Kouta; Kasai, Shinya; Mitani, Seiji; Inomata, Koichiro

    2012-04-01

    We demonstrated spin-transfer magnetization switching using magnetic tunnel junctions (MTJs) with a full-Heusler alloy Co2FeAl (CFA). We prepared CFA (1.5 nm)/MgO/CoFe (4 nm) ("CFA-free") and CFA (30 nm)/MgO/CoFeB (2 nm) ("CFA-reference") MTJs on a Cr(001) layer. The intrinsic critical current density (Jc0) of the CFA-free (CFA-reference) MTJ was 29 MA/cm2 (7.1 MA/cm2). The larger Jc0 of the CFA-free MTJ is attributed to the significant enhancement of the Gilbert damping factor (˜0.04) of the CFA due to the Cr layer. The Jc0 of the CFA-reference is as small as that reported for typical CoFeB/MgO/CoFeB MTJs.

  3. Enhanced Thermoelectric Properties of La-Doped ZrNiSn Half-Heusler Compound

    NASA Astrophysics Data System (ADS)

    Akram, Rizwan; Zhang, Qiang; Yang, Dongwang; Zheng, Yun; Yan, Yonggao; Su, Xianli; Tang, Xinfeng

    2015-10-01

    The effect of La doping on ZrNiSn half-Heusler (HH) compound has been studied to explore the composition variation and structural modifications for improvement of its thermoelectric performance. A series of La x Zr1- x NiSn ( x = 0, 0.005, 0.01, 0.015, 0.02, 0.03) alloys were prepared by induction melting combined with plasma-activated sintering. Structural analysis using x-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) confirmed the resulting material to be a composite of HH, NiZr, and La3Sn4-type phases. The volume fraction for the phases other than HH ranged from 1.5% to 25% with increasing La content, as estimated by Rietveld analysis. The solubility of La in ZrNiSn is estimated to be 1.5%. Point defects may play a significant role in carrier and phonon transport. Interestingly, the thermoelectric transport properties exhibited a considerable increase in electrical conductivity σ with La doping and a significant drop in thermal conductivity κ, leading to a thermoelectric figure of merit ( ZT) of 0.53 at 923 K, representing an improvement of about 37% compared with the undoped sample.

  4. First principles investigation of magnetocrystalline anisotropy at Full Heusler / MgO interfaces

    NASA Astrophysics Data System (ADS)

    Vadapoo, Rajasekarakumar; Hallal, Ali; Chshiev, Mairbek

    2014-03-01

    Magnetic tunnel junctions with perpendicular magnetic anisotropy (PMA) have the potential for realizing next generation high density nonvolatile memories and logic devices. The origin of high PMA in these interfaces has been explained by orbital hybridizations at interface along with spin-orbit interactions. Here we present a systematic study of PMA in Heusler alloy [X2YZ]/ MgO interfaces using first principle methods with X =Co, YZ =FeAl, MnGe and MnSi. Among the interfaces studied, we found that Co terminated interface of Co2FeAl/MgO gives rise to PMA value of 1.2erg/cm2 in agreement with recent experimental observations. On the contrary, FeAl terminated interfaces of the same structure shows in-plane magnetic anisotropy (IMA). We also found that the most of PMA contribution originates from dyz and dz2 orbitals of Co atoms at the interface. Finally, Co2MnGe and Co2MnSi structures tend to favor IMA for any termination.

  5. Transport signature of spin gapless semiconducting properties in quaternary Heusler of CoFeCrAl

    NASA Astrophysics Data System (ADS)

    Xu, Guizhou; Zhang, Xiaoming; Liu, Enke; Wang, Wenhong; Wu, Guangheng; Institute of physics Team

    2015-03-01

    Spin gapless semiconductors (SGS), since proposed by Wang in 2008, have attracted intensive attention due to its potential application in spintronics. In our previous works, we have predicted some quaternary Heusler alloys are promising to be candidates of SGS. In this presentation, we will report the transport signature of SGS properties for CoFeCrAl, one of SGS candidate. The results show that samples treated in different ways can present distinguished transport properties. On the one hand, the arc-melted bulk samples exhibit a negative temperature dependence of resistivity accompanying with a negative magnetoresistance from 5-300K, revealing a normal transport behavior signifying for a metallic magnetic system. On the other hand, for the melt-spun ribbon samples, a positive temperature dependence of the resistivity as well as positive sign of magnetoresistance were observed, which implies that a semiconducting-like transport mechanism dominate in this sample. Based on our first principles analysis, this difference can be attributed to the occurrence of anti-site occupation between Co/Cr atoms in the compound. Our findings raised the possibility to tune the properties of SGS through proper sample treatments due to its atomic-occupation sensitivity.

  6. Miscibility Gap in the Phase Diagrams of Thermoelectric Half-Heusler Materials CoTi_{1-x}Y_xSb ( Y = Sc, V, Mn, Fe)

    NASA Astrophysics Data System (ADS)

    Mena, Joaquin Miranda; Rausch, Elisabeth; Ouardi, Siham; Gruhn, Thomas; Fecher, Gerhard H.; Schoberth, Heiko G.; Emmerich, Heike; Felser, Claudia

    2016-03-01

    The half-Heusler system CoTi{_{1-x}Y_x}Sb ( Y = Sc, V, Mn, Fe) has been investigated by means of an ab initio-based mean-field model which provides phase diagrams of alloys. Co(Ti, Y)Sb materials show a miscibility gap, which leads to spontaneous demixing within a spinodal region. The results are compared with experimental investigations of microstructure and transport properties of the alloys. The thermoelectric properties of the solid solution were investigated comprehensively by measuring the temperature dependence of the Seebeck coefficient as well as electrical and thermal conductivity. Compared with pure CoTiSb, the thermal conductivity of substituted CoTi{_{0.9}Y_{0.1}}Sb was significantly reduced by approximately 53% for Y = V. Here, we report on the effect of phase separation in the Co(Ti, Y)Sb system and its consequences for the thermoelectric figure or merit.

  7. Spin-filter and spin-gapless semiconductors: The case of Heusler compounds

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    We review our recent first-principles results on the inverse Heusler compounds and the ordered quaternary (also known as LiMgPdSn-type) Heusler compounds. Among these two subfamilies of the full-Heusler compounds, several have been shown to be magnetic semiconductors. Such material can find versatile applications, e.g. as spin-filter materials in magnetic tunnel junctions. Finally, a special case are the spin-gapless semiconductors, where the energy gap at the Fermi level for the one spin-direction is almost vanishing, offering novel functionalities in spintronic/magnetoelectronic devices.

  8. Large Noncollinearity and Spin Reorientation in the Novel Mn2RhSn Heusler Magnet

    NASA Astrophysics Data System (ADS)

    Meshcheriakova, O.; Chadov, S.; Nayak, A. K.; Rößler, U. K.; Kübler, J.; André, G.; Tsirlin, A. A.; Kiss, J.; Hausdorf, S.; Kalache, A.; Schnelle, W.; Nicklas, M.; Felser, C.

    2014-08-01

    Noncollinear magnets provide essential ingredients for the next generation memory technology. It is a new prospect for the Heusler materials, already well known due to the diverse range of other fundamental characteristics. Here, we present a combined experimental and theoretical study of novel noncollinear tetragonal Mn2RhSn Heusler material exhibiting unusually strong canting of its magnetic sublattices. It undergoes a spin-reorientation transition, induced by a temperature change and suppressed by an external magnetic field. Because of the presence of Dzyaloshinskii-Moriya exchange and magnetic anisotropy, Mn2RhSn is suggested to be a promising candidate for realizing the Skyrmion state in the Heusler family.

  9. Microstructure and Phase Stability of Single Crystal NiAl Alloyed with Hf and Zr

    NASA Technical Reports Server (NTRS)

    Locci, I. E.; Dickerson, R. M.; Garg, A.; Noebe, R. D.; Whittenberger, J. D.; Nathal, M. V.; Darolia, R.

    1996-01-01

    Six near stoichiometric, NiAl single-crystal alloys, with 0.05-1.5 at.% of Hf and Zr additions plus Si impurities, were microstructurally analyzed in the as-cast, homogenized, and aged conditions. Hafnium-rich interdendritic regions, containing the Heusler phase (Ni2AlHf), were found in all the as-cast alloys containing Hf. Homogenization heat treatments partially reduced these interdendritic segregated regions. Transmission electron microscopy (TEM) observations of the as-cast and homogenized microstructures revealed the presence of a high density of fine Hf (or Zr) and Si-rich precipitates. These were identified as G-phase, Nil6X6Si7, or as an orthorhombic NiXSi phase, where X is Hf or Zr. Under these conditions the expected Heusler phase (beta') was almost completely absent. The Si responsible for the formation of the G and NiHfSi phases is the result of molten metal reacting with the Si-containing crucible used during the casting process. Varying the cooling rates after homogenization resulted in the refinement or complete suppression of the G and NiHfSi phases. In some of the alloys studied, long-term aging heat treatments resulted in the formation of Heusler precipitates, which were more stable at the aging temperature and coarsened at the expense of the G-phase. In other alloys, long-term aging resulted in the formation of the NiXSi phase. The stability of the Heusler or NiXSi phases can be traced to the reactive element (Hf or Zr) to silicon ratio. If the ratio is high, then the Heusler phase appears stable after long time aging. If the ratio is low, then the NiHfSi phase appears to be the stable phase.

  10. Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) alloys in the Cu2Sb structure

    NASA Astrophysics Data System (ADS)

    Damewood, Liam; Fong, C. Y.

    2014-03-01

    We investigated the spintronic properties of two formula-units of Li1.5Mn0.5As-type alloys, Li3MnZ2 (Z=As, Sb), in the Cu2Sb tetragonal crystal structure, using an ab-initio algorithm. By interchanging Mn with each Li located at four different positions, with respect to Li4Z2, two groups of configurations are formed for each type of alloy. While some lattice constant configurations showed half-metallic properties, there is no half metallicity at the optimized lattice constant. Half metallic Li3MnAs2 is found by increasing the transverse lattice constant a 1 . 4 % above the optimized value and increasing the unequal axis lattice constant c 4 . 5 % . The total energy difference compared to the optimized version is less than 1 % . We explain the lack of half-metallic phase in the Sb-type alloy by comparing the bonding features to Li4Z2. Both the modified Slater-Pauling-Kübler rule and the ionic model predict the magnetic moments of the half-metallic phases. Work at U.C. Davis was supported in part by the National Science Foundation Grant No. ECCS-1232275.

  11. Structural and chemical ordering of Heusler CoxMnyGez epitaxial films on Ge (111). Quantitative study using traditional and anomalous x-ray diffraction techniques

    DOE PAGESBeta

    Collins, B. A.; Chu, Y.; He, L.; Haskel, D.; Tsui, F.

    2015-12-14

    We found that epitaxial films of CoxMnyGez grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy Co2MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependence of multiple reflections acrossmore » each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. Furthermore, the quantitative MEAD analysis reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry (Co 0.5 Mn 0.25 Ge 0.25 ) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.« less

  12. Positron-annihilation 2D-ACAR studies of disordered and defected alloys

    SciTech Connect

    Bansil, A.; Prasad, R.; Smedskjaer, L.C.; Benedek, R.; Mijnarends, P.E.

    1987-09-01

    Theoretical and experimental progess in connection with 2D-ACAR positron annihilation studies of ordered, disordered, and defected alloys is discussed. We present, in particular, some of the recent developments concerning the electronic structure of disordered alloys, and the work in the area of annihilation from positrons trapped at vacancy-type defects in metals and alloys. The electronic structure and properties of a number of compounds are also discussed briefly; we comment specifically on high T/sub c/ ceramic superconductors, Heusler alloys, and transition-metal aluminides. 58 refs., 116 figs.

  13. Ab initio predictions of the stability and structural properties of zincblende (III,TM)V magnetic semiconductor alloys

    NASA Astrophysics Data System (ADS)

    Caetano, C.; Pela, R. R.; Martini, S.; Marques, M.; Teles, L. K.

    2016-05-01

    First-principles calculations and statistical methods were combined to study electronic, magnetic, thermodynamic and structural properties of zincblende (III,Mn)V and (III,Cr)V magnetic semiconductor alloys, including both nitride and arsenide alloys. From phase diagrams it was observed that nitride alloys are much less stable than arsenide ones, although the former ones have more localized d-states at the Fermi level. It was observed that all alloys present an anisotropic behavior, with the strongest magnetic interaction in the < 110 > direction. The relationship between the structural properties of these alloys and their electronic and magnetic characteristics (i.e., their half-metallicity) was investigated.

  14. Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

    SciTech Connect

    Ibrir, M. Berri, S.; Lakel, S.; Alleg, S.; Bensalem, R.

    2015-03-30

    Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.

  15. Doping effects on thermoelectric properties of the off-stoichiometric Heusler compounds Fe{sub 2−x}V{sub 1+x}Al

    SciTech Connect

    Nishino, Y. Tamada, Y.

    2014-03-28

    The thermoelectric properties of Heusler-type Fe{sub 2−x}V{sub 1+x}Al{sub 1−y}Si{sub y} and Fe{sub 2−x}V{sub 1+x−y}Ti{sub y}Al alloys have been investigated to clarify which off-stoichiometric alloy, i.e., V-rich (x > 0) or V-poor (x < 0), is more effective in enhancing the Seebeck coefficient when doped by Si and Ti, while retaining a low electrical resistivity. Large Seebeck coefficients of −182 μV/K and 110 μV/K at 300 K are obtained for n-type Fe{sub 1.95}V{sub 1.05}Al{sub 0.97}Si{sub 0.03} and p-type Fe{sub 2.04}V{sub 0.93}Ti{sub 0.03}Al, respectively. When the Seebeck coefficient is plotted as a function of valence electron concentration (VEC), the VEC dependence for the doped off-stoichiometric alloys falls on characteristic curves depending on the off-stoichiometric composition x. It is concluded that a larger Seebeck coefficient with a negative sign can be obtained for the V-rich alloys rather than the V-poor alloys, whilst good p-type materials are always derived from the V-poor alloys. Substantial enhancements in the Seebeck coefficient for the off-stoichiometric alloys could be achieved by a favorable modification in the electronic structure around the Fermi level through the antisite V or Fe defect formation.

  16. Comparative ab initio study of half-Heusler compounds for optoelectronic applications

    NASA Astrophysics Data System (ADS)

    Gruhn, Thomas

    2010-09-01

    For the advancement of optoelectronic applications, such as thin-film solar cells or laser diodes, there is a strong demand for new semiconductor materials with tailored structural and electronic properties. The eight-electron half-Heusler compounds include many promising materials with a big variety of lattice constants and band gaps. So far only a small number of them have been investigated. With the help of ab initio calculations, we have studied all possible configurations of ternary 1:1:1 compounds in the half-Heusler structure. We have investigated 648 half-Heusler materials, including compounds of the types I-I-VI, I-II-V, I-III-IV, II-II-IV, and II-III-III. For all compounds, we have optimized the lattice constant and determined the most stable arrangement of elements on the half-Heusler lattice sites. Preferred configurations and semiconductivities are compared for the different half-Heusler types. A discussion of the lattice geometries provides a parameter-free function for estimating the lattice constants. The calculated band gaps and lattice constants are used to select potential substitute materials for CdS in the buffer layer of CuInSe2 and Cu(In,Ga)Se2 thin-film solar cells.

  17. Structural and magnetic dynamics in the magnetic shape-memory alloy Ni2MnGa

    NASA Astrophysics Data System (ADS)

    Mariager, S. O.; Dornes, C.; Johnson, J. A.; Ferrer, A.; Grübel, S.; Huber, T.; Caviezel, A.; Johnson, S. L.; Eichhorn, T.; Jakob, G.; Elmers, H. J.; Beaud, P.; Quitmann, C.; Ingold, G.

    2014-10-01

    Magnetic shape-memory Heusler alloys are multiferroics stabilized by the correlations between electronic, magnetic, and structural order. To study these correlations we use time-resolved x-ray diffraction and magneto-optical Kerr effect experiments to measure the laser induced dynamics in a Heusler alloy Ni2MnGa film and reveal a set of time scales intrinsic to the system. We observe a coherent phonon which we identify as the amplitudon of the modulated structure and an ultrafast phase transition leading to a quenching of the incommensurate modulation within 300 fs with a recovery time of a few ps. The thermally driven martensitic transition to the high temperature cubic phase proceeds via nucleation within a few ps and domain growth limited by the speed of sound. The demagnetization time is 320 fs, which is comparable to the quenching of the structural modulation.

  18. Panoscopically optimized thermoelectric performance of a half-Heusler/full-Heusler based in situ bulk composite Zr(0.7)Hf(0.3)Ni(1+x)Sn: an energy and time efficient way.

    PubMed

    Bhardwaj, A; Chauhan, N S; Sancheti, Bhagyashree; Pandey, G N; Senguttuvan, T D; Misra, D K

    2015-11-28

    All scale hierarchical architecturing, matrix/inclusion band alignment and intra-matrix electronic structure engineering, the so called panoscopic approach for thermoelectric materials has been demonstrated to be an effective paradigm for optimizing high ZT. To achieve such hierarchically organized microstructures, composition engineering has been considered to be an efficient strategy. In this work, such a panoscopic concept has been extended to demonstrate for the first time in the case of half-Heusler based thermoelectric materials via a composition engineering route. A series of new off-stoichiometric n-type Zr0.7Hf0.3Ni1+xSn (0 ≤x≤ 0.10) HH compositions have been modified to derive HH(1 -x)/full-Heusler (FH)(x) composite with an all scale hierarchically modified microstructure with FH inclusions within the matrix to study the temperature dependent thermoelectric properties. The structural analysis employing XRD, FE-SEM and HR-TEM of these materials reveal a composite of HH and FH, with hierarchically organized microstructures. In such a submicron/nano-composite, the electronic properties are observed to be well optimized yielding a large power factor; α(2)σ (∼30.7 × 10(-4) W m(-1) K(-2) for Zr0.7Hf0.3Ni1.03Sn) and reduced thermal conductivity (∼2.4 W m(-1) K(-1) for Zr0.7Hf0.3Ni1.03Sn) yielding a high ZT∼ 0.96 at 773 K for composition Zr0.7Hf0.3Ni1.03Sn which is ∼250% larger than the normal HH Zr0.7Hf0.3NiSn (ZT∼ 0.27 at 773 K). The enhancement in ZT of these composites has been discussed in terms of primary electron filtering, electron injection and several phonon scattering mechanisms such as alloy scattering, point defect scattering, and grain boundary scattering. The Bergman and Fel model is used to calculate effective thermoelectric parameters of these composites for comparing the experimental results. PMID:26499748

  19. Magnetic microstructure and magnetotransport in Co2FeAl Heusler compound thin films

    NASA Astrophysics Data System (ADS)

    Weiler, Mathias; Czeschka, Franz D.; Brandlmaier, Andreas; Imort, Inga-Mareen; Reiss, Günter; Thomas, Andy; Woltersdorf, Georg; Gross, Rudolf; Goennenwein, Sebastian T. B.

    2011-01-01

    We correlate simultaneously recorded magnetotransport and spatially resolved magneto-optical Kerr effect (MOKE) data in Co2FeAl Heusler compound thin films micropatterned into Hall bars. Room temperature MOKE images reveal the nucleation and propagation of domains in an externally applied magnetic field and are used to extract a macrospin corresponding to the mean magnetization direction in the Hall bar. The anisotropic magnetoresistance calculated using this macrospin is in excellent agreement with magnetoresistance measurements. This suggests that the magnetotransport in Heusler compounds can be adequately simulated using simple macrospin models, while the magnetoresistance contribution due to domain walls is of negligible importance.

  20. LaPtSb: a half-Heusler compound with high thermoelectric performance.

    PubMed

    Xue, Q Y; Liu, H J; Fan, D D; Cheng, L; Zhao, B Y; Shi, J

    2016-07-21

    The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many typical half-Heusler compounds, LaPtSb exhibits an obviously larger power factor at room temperature, especially for the n-type system. Together with the very low lattice thermal conductivity, the thermoelectric figure of merit (ZT) of LaPtSb can be optimized to a record high value of 2.2 by fine tuning the carrier concentration. PMID:27321233

  1. YZ (Y = V, Cr; Z = Al, Ga) under pressure: a DFT study

    NASA Astrophysics Data System (ADS)

    Seema, K.; Kumar, Ranjan

    2014-09-01

    The structural, electronic and magnetic properties of Co-based Heusler compounds Co2YZ (Y = V, Cr; Z = Al, Ga) under pressure are studied using first principles density functional theory. The calculations are performed within generalized gradient approximation. The total magnetic moment decreases slightly on compression. Under application of external pressure, the valence band and conduction band are shifted downward which leads to the modification of electronic structure. There exists an indirect band gap along Г- X for all the alloys studied. Co2CrAl shows half-metallic nature up to 85 GPa. After this pressure transition from true half-metallic behavior to nearly half-metallic behavior is observed and at 90 GPa it shows metallic behavior. Co2CrGa shows nearly half-metallic behavior at ambient pressure, but true half-metallic behavior is observed as pressure is increased to 100 GPa. For Co2VGa, true half-metallic to nearly half-metallic transition is observed at 40 GPa and around 100 GPa, Co2VGa shows metallic behavior. For Co2VAl, true half-metallic behavior is not observed at ambient as well as higher pressures. The half metal-to-metal transition in Co2VAl and Co2CrAl is accompanied by quenching of magnetic moment.

  2. Titanium nitride as a seed layer for Heusler compounds

    NASA Astrophysics Data System (ADS)

    Niesen, Alessia; Glas, Manuel; Ludwig, Jana; Schmalhorst, Jan-Michael; Sahoo, Roshnee; Ebke, Daniel; Arenholz, Elke; Reiss, Günter

    2015-12-01

    Titanium nitride (TiN) shows low resistivity at room temperature (27 μΩ cm), high thermal stability and thus has the potential to serve as seed layer in magnetic tunnel junctions. High quality TiN thin films with regard to the crystallographic and electrical properties were grown and characterized by x-ray diffraction and 4-terminal transport measurements. Element specific x-ray absorption spectroscopy revealed pure TiN inside the thin films. To investigate the influence of a TiN seed layer on a ferro(i)magnetic bottom electrode in magnetic tunnel junctions, an out-of-plane magnetized Mn2.45Ga as well as in- and out-of-plane magnetized Co2FeAl thin films were deposited on a TiN buffer, respectively. The magnetic properties were investigated using a superconducting quantum interference device and anomalous Hall effect for Mn2.45Ga. Magneto optical Kerr effect measurements were carried out to investigate the magnetic properties of Co2FeAl. TiN buffered Mn2.45Ga thin films showed higher coercivity and squareness ratio compared to unbuffered samples. The Heusler compound Co2FeAl showed already good crystallinity when grown at room temperature on a TiN seed-layer.

  3. Characterization of half-Heusler unicouple for thermoelectric conversion

    NASA Astrophysics Data System (ADS)

    Hu, Xiaokai; Yamamoto, Atsushi; Nagase, Kazuo

    2015-06-01

    A thermoelectric unicouple is constructed with half-Heusler materials for characterizing power generation. The electric power and heat flow are measured simultaneously under various temperature differences, and the efficiencies are calculated. Phase structures and thermoelectric properties are characterized for the p- and n-type legs; the latter are used for finite-element simulations to calculate numerically the ideal electric power, heat flow and efficiency under the same temperature conditions. Seebeck voltage, internal resistance, electric power, heat flow, and efficiency are compared between the measurement and simulation. Thereby, the contact electrical resistance is estimated, and the extra thermal resistance is analyzed in terms of the compared open-circuit voltage and heat flow. The maximum efficiency of 4.0% is attained from the measurement with the hot side at 470 °C, in contrast to 5.7% from the simulation. The simulation permits an investigation on the one-dimensional heat flow through the p- and n-type legs that is coupled with Peltier, Thomson, and Joule heat.

  4. Extrinsic doping of the half-Heusler compounds.

    PubMed

    Stern, Robin; Dongre, Bonny; Madsen, Georg K H

    2016-08-19

    Controlling the p- and n-type doping is a key tool to improve the power-factor of thermoelectric materials. In the present work we provide a detailed understanding of the defect thermochemistry in half-Heusler compounds. We calculate the formation energies of intrinsic and extrinsic defects in state of the art n-type TiNiSn and p-type TiCoSb thermoelectric materials. It is shown how the incorporation of online repositories can reduce the workload in these calculations. In TiNiSn we find that Ni- and Ti-interstitial defects play a crucial role in the carrier concentration of TiNiSn. Furthermore, we find that extrinsic doping with Sb can substantially enhance the carrier concentration, in agreement with experiment. In case of TiCoSb, we find ScTi, FeCo and SnSb being possible p-type dopants. While experimental work has mainly focussed on Sn-doping of the Sb site, the present result underlines the possibility to p-dope TiCoSb on all lattice sites. PMID:27389340

  5. Extrinsic doping of the half-Heusler compounds

    NASA Astrophysics Data System (ADS)

    Stern, Robin; Dongre, Bonny; Madsen, Georg K. H.

    2016-08-01

    Controlling the p- and n-type doping is a key tool to improve the power-factor of thermoelectric materials. In the present work we provide a detailed understanding of the defect thermochemistry in half-Heusler compounds. We calculate the formation energies of intrinsic and extrinsic defects in state of the art n-type TiNiSn and p-type TiCoSb thermoelectric materials. It is shown how the incorporation of online repositories can reduce the workload in these calculations. In TiNiSn we find that Ni- and Ti-interstitial defects play a crucial role in the carrier concentration of TiNiSn. Furthermore, we find that extrinsic doping with Sb can substantially enhance the carrier concentration, in agreement with experiment. In case of TiCoSb, we find ScTi, FeCo and SnSb being possible p-type dopants. While experimental work has mainly focussed on Sn-doping of the Sb site, the present result underlines the possibility to p-dope TiCoSb on all lattice sites.

  6. Titanium nitride as a seed layer for Heusler compounds

    SciTech Connect

    Niesen, Alessia Glas, Manuel; Ludwig, Jana; Schmalhorst, Jan-Michael; Reiss, Günter; Sahoo, Roshnee; Ebke, Daniel; Arenholz, Elke

    2015-12-28

    Titanium nitride (TiN) shows low resistivity at room temperature (27 μΩ cm), high thermal stability and thus has the potential to serve as seed layer in magnetic tunnel junctions. High quality TiN thin films with regard to the crystallographic and electrical properties were grown and characterized by x-ray diffraction and 4-terminal transport measurements. Element specific x-ray absorption spectroscopy revealed pure TiN inside the thin films. To investigate the influence of a TiN seed layer on a ferro(i)magnetic bottom electrode in magnetic tunnel junctions, an out-of-plane magnetized Mn{sub 2.45}Ga as well as in- and out-of-plane magnetized Co{sub 2}FeAl thin films were deposited on a TiN buffer, respectively. The magnetic properties were investigated using a superconducting quantum interference device and anomalous Hall effect for Mn{sub 2.45}Ga. Magneto optical Kerr effect measurements were carried out to investigate the magnetic properties of Co{sub 2}FeAl. TiN buffered Mn{sub 2.45}Ga thin films showed higher coercivity and squareness ratio compared to unbuffered samples. The Heusler compound Co{sub 2}FeAl showed already good crystallinity when grown at room temperature on a TiN seed-layer.

  7. Structural and chemical ordering of Heusler CoxMnyGez epitaxial films on Ge (111). Quantitative study using traditional and anomalous x-ray diffraction techniques

    SciTech Connect

    Collins, B. A.; Chu, Y.; He, L.; Haskel, D.; Tsui, F.

    2015-12-14

    We found that epitaxial films of CoxMnyGez grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy Co2MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependence of multiple reflections across each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. Furthermore, the quantitative MEAD analysis reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry (Co 0.5 Mn 0.25 Ge 0.25 ) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.

  8. Structural and chemical ordering of Heusler C oxM nyG ez epitaxial films on Ge (111): Quantitative study using traditional and anomalous x-ray diffraction techniques

    NASA Astrophysics Data System (ADS)

    Collins, B. A.; Chu, Y. S.; He, L.; Haskel, D.; Tsui, F.

    2015-12-01

    Epitaxial films of C oxM nyG ez grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy C o2MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependence of multiple reflections across each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. The quantitative MEAD analysis further reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry (C o0.5M n0.25G e0.25) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.

  9. Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena

    NASA Astrophysics Data System (ADS)

    Lin, Hsin; Wray, L. Andrew; Xia, Yuqi; Xu, Suyang; Jia, Shuang; Cava, Robert J.; Bansil, Arun; Hasan, M. Zahid

    2010-07-01

    Recent discovery of spin-polarized single-Dirac-cone insulators, whose variants can host magnetism and superconductivity, has generated widespread research activity in condensed-matter and materials-physics communities. Some of the most interesting topological phenomena, however, require topological insulators to be placed in multiply connected, highly constrained geometries with magnets and superconductors, all of which thus require a large number of functional variants with materials design flexibility as well as electronic, magnetic and superconducting tunability. Given the optimum materials, topological properties open up new vistas in spintronics, quantum computing and fundamental physics. We have extended the search for topological insulators from the binary Bi-based series to the ternary thermoelectric Heusler compounds. Here we show that, although a large majority of the well-known Heuslers such as TiNiSn and LuNiBi are rather topologically trivial, the distorted LnPtSb-type (such as LnPtBi or LnPdBi, Ln=fn lanthanides) compounds belonging to the half-Heusler subclass harbour Z2=-1 topological insulator parent states, where Z2 is the band purity product index. Our results suggest that half-Heuslers provide a new platform for deriving a host of topologically exotic compounds and their nanoscale or thin-film device versions through the inherent flexibility of their lattice parameter, spin-orbit strength and magnetic moment tunability paving the way for the realization of multifunctional topological devices.

  10. Controlled Confinement of Half-metallic 2D Electron Gas in BaTiO3/Ba2FeReO6/BaTiO3 Heterostructures: A First-principles Study

    NASA Astrophysics Data System (ADS)

    Saha-Dasgupta, Tanusri; Baidya, Santu; Waghmare, Umesh; Paramekanti, Arun

    Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down i to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement of the two-dimensional (2D) electron gas in this quantum well structure arises from the suppressed hybridization between Re/Fe d states and unoccupied Ti d states, and it is further strengthened by polar fields for the (111) direction. This mechanism, distinct from the polar catastrophe, leads to an order of magnitude stronger confinement of the 2D electron gas than that at the LaAlO3/SrTiO3 interface. We further show low-energy bands of (111) heterostructure display nontrivial topological character. Our work opens up the possibility of realizing ultra-thin spintronic devices. Journal Ref: Phys. Rev. B 92, 161106(R) (2015) S.B. and T.S.D thank Department of Science and Technology, India for the support through Thematic Unit of Excellence. AP was supported by NSERC (Canada).

  11. A half-metallic A- and B-site-ordered quadruple perovskite oxide CaCu3Fe2Re2O12 with large magnetization and a high transition temperature

    NASA Astrophysics Data System (ADS)

    Chen, Wei-Tin; Mizumaki, Masaichiro; Seki, Hayato; Senn, Mark S.; Saito, Takashi; Kan, Daisuke; Attfield, J. Paul; Shimakawa, Yuichi

    2014-05-01

    Strong correlation between spins and conduction electrons is key in spintronic materials and devices. A few ferro- or ferrimagnetic transition metal oxides such as La1-xSrxMnO3, Fe3O4, CrO2 and Sr2FeMoO6 have spin-polarized conduction electrons at room temperature, but it is difficult to find other spin-polarized oxides with high Curie temperatures (well above room temperature) and large magnetizations for spintronics applications. Here we show that an A- and B-site-ordered quadruple perovskite oxide, CaCu3Fe2Re2O12, has spin-polarized conduction electrons and is ferrimagnetic up to 560 K. The couplings between the three magnetic cations lead to the high Curie temperature, a large saturation magnetization of 8.7 μB and a half-metallic electronic structure, in which only minority-spin bands cross the Fermi level, producing highly spin-polarized conduction electrons. Spin polarization is confirmed by an observed low-field magnetoresistance effect in a polycrystalline sample. Optimization of CaCu3Fe2Re2O12 and related quadruple perovskite phases is expected to produce a new family of useful spintronic materials.

  12. Pairing of j=3/2 Fermions in Half-Heusler Superconductors.

    PubMed

    Brydon, P M R; Wang, Limin; Weinert, M; Agterberg, D F

    2016-04-29

    We theoretically consider the superconductivity of the topological half-Heusler semimetals YPtBi and LuPtBi. We show that pairing occurs between j=3/2 fermion states, which leads to qualitative differences from the conventional theory of pairing between j=1/2 states. In particular, this permits Cooper pairs with quintet or septet total angular momentum, in addition to the usual singlet and triplet states. Purely on-site interactions can generate s-wave quintet time-reversal symmetry-breaking states with topologically nontrivial point or line nodes. These local s-wave quintet pairs reveal themselves as d-wave states in momentum space. Furthermore, due to the broken inversion symmetry in these materials, the s-wave singlet state can mix with a p-wave septet state, again with topologically stable line nodes. Our analysis lays the foundation for understanding the unconventional superconductivity of the half-Heuslers. PMID:27176533

  13. Magnon excitation and temperature dependent transport properties in magnetic tunnel junctions with Heusler compound electrodes

    NASA Astrophysics Data System (ADS)

    Drewello, Volker; Ebke, Daniel; Schäfers, Markus; Kugler, Zoë; Reiss, Günter; Thomas, Andy

    2012-04-01

    Magnetic tunnel junctions were prepared with the Heusler compounds Co2FeAl, Co2FeSi, and Co2MnSi as the soft magnetic electrode. The Co2MnSi electrodes had a multilayer design that used either the Co2FeAl or the Co2FeSi compound as a buffer material. Pinned Co-Fe was used as the hard reference electrode. The electronic transport characteristics were analyzed by tunneling spectroscopy. The dependence of sample properties on the buffer material was of interest, especially the gap in the minority density of states of the Heusler electrode. The temperature dependence of the transport properties was also investigated.

  14. Shell-ferromagnetism of nano-Heuslers generated by segregation under magnetic field

    PubMed Central

    Çakır, A.; Acet, M.; Farle, M.

    2016-01-01

    We report on a new functional property in an AF martensitic Heusler Ni50Mn45In5, which when annealed at high temperatures under a magnetic field, segregates and forms Ni50Mn25In25 Heusler precipitates embedded in a Ni50Mn50 matrix. The precipitates are paramagnetic whereas the matrix is antiferromagnetic. However, the spins at the interface with the Ni50Mn50 matrix align with the field during their nucleation and growth and become strongly pinned in the direction of the applied field during annealing, whereas the core spins become paramagnetic. This shell-ferromagnetism persists up to 600 K and is so strongly pinned that the remanent magnetization remains unchanged, even when the field is reversed or when the temperature is cycled between low temperatures and close to the annealing temperature. PMID:27412644

  15. Shell-ferromagnetism of nano-Heuslers generated by segregation under magnetic field.

    PubMed

    Çakır, A; Acet, M; Farle, M

    2016-01-01

    We report on a new functional property in an AF martensitic Heusler Ni50Mn45In5, which when annealed at high temperatures under a magnetic field, segregates and forms Ni50Mn25In25 Heusler precipitates embedded in a Ni50Mn50 matrix. The precipitates are paramagnetic whereas the matrix is antiferromagnetic. However, the spins at the interface with the Ni50Mn50 matrix align with the field during their nucleation and growth and become strongly pinned in the direction of the applied field during annealing, whereas the core spins become paramagnetic. This shell-ferromagnetism persists up to 600 K and is so strongly pinned that the remanent magnetization remains unchanged, even when the field is reversed or when the temperature is cycled between low temperatures and close to the annealing temperature. PMID:27412644

  16. Pairing of j =3 /2 Fermions in Half-Heusler Superconductors

    NASA Astrophysics Data System (ADS)

    Brydon, P. M. R.; Wang, Limin; Weinert, M.; Agterberg, D. F.

    2016-04-01

    We theoretically consider the superconductivity of the topological half-Heusler semimetals YPtBi and LuPtBi. We show that pairing occurs between j =3 /2 fermion states, which leads to qualitative differences from the conventional theory of pairing between j =1 /2 states. In particular, this permits Cooper pairs with quintet or septet total angular momentum, in addition to the usual singlet and triplet states. Purely on-site interactions can generate s -wave quintet time-reversal symmetry-breaking states with topologically nontrivial point or line nodes. These local s -wave quintet pairs reveal themselves as d -wave states in momentum space. Furthermore, due to the broken inversion symmetry in these materials, the s -wave singlet state can mix with a p -wave septet state, again with topologically stable line nodes. Our analysis lays the foundation for understanding the unconventional superconductivity of the half-Heuslers.

  17. Non-Gilbert-damping Mechanism in a Ferromagnetic Heusler Compound Probed by Nonlinear Spin Dynamics.

    PubMed

    Pirro, P; Sebastian, T; Brächer, T; Serga, A A; Kubota, T; Naganuma, H; Oogane, M; Ando, Y; Hillebrands, B

    2014-11-28

    The nonlinear decay of propagating spin waves in the low-Gilbert-damping Heusler film Co_{2}Mn_{0.6}Fe_{0.4}Si is reported. Here, two initial magnons with frequency f_{0} scatter into two secondary magnons with frequencies f_{1} and f_{2}. The most remarkable observation is that f_{1} stays fixed if f_{0} is changed. This indicates, that the f_{1} magnon mode has the lowest instability threshold, which, however, cannot be understood if only Gilbert damping is present. We show that the observed behavior is caused by interaction of the magnon modes f_{1} and f_{2} with the thermal magnon bath. This evidences a significant contribution of the intrinsic magnon-magnon scattering mechanisms to the magnetic damping in high-quality Heusler compounds. PMID:25494091

  18. Half-Heusler Compounds as a New Class of Three-Dimensional Topological Insulators

    SciTech Connect

    Xiao, Di; Yao, yugui; Feng, wanxiang; Wen, Jun; Zhu, Wenguang; Chen, Xingqiu; Stocks, George Malcolm; Zhang, Zhenyu

    2010-01-01

    Using rst-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insu- lators (3DTI). We demonstrate that the electronic structure of unstrained LaPtBi as a prototype system exhibits distinct band-inversion feature. The 3DTI phase is realized by applying a uni- axial strain along the [001] direction, which opens a bandgap while preserving the inverted band order. A denitive proof of the strained LaPtBi as a 3DTI is provided by directly calculating the topological Z2 invariants in systems without inversion symmetry. We discuss the implications of the present study to other half-Heusler compounds as 3DTI, which, together with the magnetic and superconducting properties of these materials, may provide a rich platform for novel quantum phenomena.

  19. Improvement of thermoelectric properties for half-Heusler TiNiSn by interstitial Ni defects

    SciTech Connect

    Hazama, Hirofumi; Matsubara, Masato; Asahi, Ryoji; Takeuchi, Tsunehiro

    2011-09-15

    We have synthesized off-stoichiometric Ti-Ni-Sn half-Heusler thermoelectrics in order to investigate the relation between randomly distributed defects and thermoelectric properties. A small change in the composition of Ti-Ni-Sn causes a remarkable change in the thermal conductivity. An excess content of Ni realizes a low thermal conductivity of 2.93 W/mK at room temperature while keeping a high power factor. The low thermal conductivity originates in the defects generated by an excess content of Ni. To investigate the detailed defect structure, we have performed first-principles calculations and compared with x ray photoemission spectroscopy measurement. Based on these analyses, we conclude that the excess Ni atoms randomly occupy the vacant sites in the half-Heusler structure, which play as phonon scattering centers, resulting in significant improvement of the figure of merit without any substitutions of expensive heavy elements, such as Zr and Hf.

  20. Nanoscale structural heterogeneity in Ni-rich half-Heusler TiNiSn

    SciTech Connect

    Douglas, Jason E. Pollock, Tresa M.; Chater, Philip A.; Brown, Craig M.; Seshadri, Ram

    2014-10-28

    The structural implications of excess Ni in the TiNiSn half-Heusler compound are examined through a combination of synchrotron x-ray and neutron scattering studies, in conjunction with first principles density functional theory calculations on supercells. Despite the phase diagram suggesting that TiNiSn is a line compound with no solid solution, for small x in TiNi{sub 1+x}Sn there is indeed an appearance—from careful analysis of the scattering—of some solubility, with the excess Ni occupying the interstitial tetrahedral site in the half-Heusler structure. The analysis performed here would point to the excess Ni not being statistically distributed, but rather occurring as coherent nanoclusters. First principles calculations of energetics, carried out using supercells, support a scenario of Ni interstitials clustering, rather than a statistical distribution.

  1. Magnetic damping constant of Co{sub 2}FeSi Heusler alloy thin film

    SciTech Connect

    Oogane, Mikihiko; Yilgin, Resul; Shinano, Masatsugu; Yakata, Satoshi; Sakuraba, Yuya; Ando, Yasuo; Miyazaki, Terunobu

    2007-05-01

    Co{sub 2}FeSi films were prepared using magnetron sputtering technique on Cr buffer layers and MgO(001) substrates at various annealing temperatures. We investigated the crystal structures, magnetic properties (M{sub s} and H{sub c}), surface roughness, and magnetic damping constants ({alpha}) of the prepared Co{sub 2}FeSi films. Out-of-plane angular dependences of the resonance field and the linewidth of the ferromagnetic resonance spectra were measured and fitted using the Landau-Lifshitz-Gilbert equation to determine the damping constant. The as-deposited Co{sub 2}FeSi film exhibited an amorphous and disordered structure; the {alpha} value was 0.008. In contrast, the Co{sub 2}FeSi films annealed over 300 degree sign C showed epitaxial growth and had a (001)-oriented and L2{sub 1} ordered structure. Both disordered and L2{sub 1} ordered Co{sub 2}FeSi films showed similar {alpha} values.

  2. Strategies to Bulk Half-Heusler Nanocomposites with Simultaneously Enhanced Power Factor and Reduced Thermal Conductivity

    NASA Astrophysics Data System (ADS)

    Poudeu, Pierre Ferdinand

    2011-03-01

    Among promising thermoelectric materials for power generation, half-Heusler (HH) phases with general compositions TNiSn and TCoSb (T = Ti, Zr, Hf) have attracted tremendous attention not only because they involve abundant and environmentally friendly elements, but also due to their combination of large Seebeck coefficients with moderately low electrical resistivities. However, the ability to synthesize HH based materials with decent figures of merit (ZT> 1) hasbeenjeopardizedbytheirverylargethermalconductivities . StrategiestoreducethethermalconductivityofHHphasesfocusingonmassfluctuationphononscatteringviasolidsolutionalloyingorphononscatteringatgrainboundariesandinterfacesinHHphaseswithembeddedpre - synthesizednanoparticleshavefailedtogeneratematerialswithhighfiguresofmeritduetosimultaneousreductionsinthepowerfactor . Here , weintroduceinnovativeapproachestorevolutionaryincreasesinthefigureofmeritofHHbasedmaterialsthroughsimultaneouslargeenhancementofthepowerfactoranddrasticreductioninthethermalconductivity . Ourstrategyisfocusedonatomic - scalestructuralengineeringoftheHHmatrixthroughtheconfinementoffull - Heusler (FH) inclusionphasesonthelatticeconstantlength - scale . Emphasiswillbeplacedonthen - typeZr 0.25 Hf 0.75 Ni 1+x Sn 1-y Pn y andTi 0.5 Zr 0.5 Ni 1+x Sn 1-y Pn y aswellasthep - typeTi 0.5 Zr 0.5 Co 1+x Pn 1-y Sn y , (Pn = Sb, Bi) nanocomposites. We will discuss the underlying mechanism for the formation of half-Heusler/full-Heusler (HH/FH) nanocomposites with coherent matrix/inclusion interfaces. The role of synthetic and processing methods; and size, dispersion and mole fraction of the FH inclusions on the thermoelectric performance of bulk HH/FH nanocomposites will be assessed by combining transmission electron microscopy studies with thermal and electronic charge transport data. Financial support from DARPA contract # HR 0011-08-1-0084 is greatly acknowledged. This work made use of the laser flash diffusivity apparatus (Netzsch-LFA457) purchased with

  3. Large non-collinearity and spin-reorientation in the novel Mn2RhSn Heusler magnet

    NASA Astrophysics Data System (ADS)

    Meshcheriakova, O.; Chadov, S.; Nayak, A.; Roessler, U. K.; Kuebler, J.; Andre, G.; Tsirlin, A. A.; Felser, C.

    2015-03-01

    Heusler compounds is a large class of materials, which exhibits diverse fundamental phenomena, together with the possibility of their specific tailoring for various engineering tasks. Present work discusses the magnetic noncollinearity in the family of noncentrosymmetric Mn2-based Heusler compounds. According to the experimental and theoretical results, Mn2YZ Heusler family is suspected to provide promising candidates for the formation of the skyrmion lattice. The work is focused on Mn2RhSn bulk polycrystalline sample, which serves as a prototype. It crystallizes in the tetragonal noncentrosymmetric structure (No. 119,I-4m2), which enables the anisotropic DM coupling. Additional short-range modulation, induced by the competing nearest and next-nearest interplanes Heisenberg exchange, is suppressed above the 80 K. This allows to develop the long-range modulations in the ideal ferrimagnetic structure within the ab crystallographic planes.

  4. Elastic constants determined by nanoindentation for p-type thermoelectric half-Heusler

    SciTech Connect

    Gahlawat, S.; Wheeler, L.; White, K. W. E-mail: kwwhite@uh.edu; He, R.; Chen, S.; Ren, Z. F. E-mail: kwwhite@uh.edu

    2014-08-28

    This paper presents a study of the elastic properties of the p-type thermoelectric half-Heusler material, Hf{sub 0.44}Zr{sub 0.44}Ti{sub 0.12}CoSb{sub 0.8}Sn{sub 0.2}, using nanoindentation. Large grain-sized polycrystalline specimens were fabricated for these measurements, providing sufficient indentation targets within single grains. Electron Backscatter Diffraction methods indexed the target grains for the correlation needed for our elastic analysis of individual single crystals for this cubic thermoelectric material. Elastic properties, including the Zener ratio and the Poisson ratio, obtained from the elasticity tensor are also reported.

  5. Static and dynamic magnetic properties of cubic Mn-Co-Ga Heusler films

    SciTech Connect

    Demiray, A. S. Iihama, S.; Naganuma, H.; Oogane, M.; Ando, Y.; Kubota, T.; Mizukami, S. Miyazaki, T.

    2014-05-07

    We investigated the static and dynamic magnetic properties of thin films of Mn-Co-Ga Heusler compound. Gilbert damping and exchange stiffness constants of the films were evaluated by using the ferromagnetic resonance technique in the X-band regime (f = 9.4 GHz). By analyzing the experimental spectra, magnetic parameters of the films such as the line width and the Gilbert damping were deduced, and the exchange stiffness constant was estimated from the perpendicular standing spin-wave resonance. The Gilbert damping constant was estimated to be 0.017 in a specific film composition. The exchange stiffness constant showed a linear dependence on the film composition.

  6. Chemical disorder as an engineering tool for spin polarization in Mn3Ga -based Heusler systems

    NASA Astrophysics Data System (ADS)

    Chadov, S.; D'Souza, S. W.; Wollmann, L.; Kiss, J.; Fecher, G. H.; Felser, C.

    2015-03-01

    Our study highlights spin-polarization mechanisms in metals by focusing on the mobilities of conducting electrons with different spins instead of their quantities. Here, we engineer electron mobility by applying chemical disorder induced by nonstoichiometric variations. As a practical example, we discuss the scheme that establishes such variations in tetragonal Mn3Ga Heusler material. We justify this approach using first-principles calculations of the spin-projected conductivity components based on the Kubo-Greenwood formalism. It follows that, in the majority of cases, even a small substitution of some other transition element instead of Mn may lead to a substantial increase in spin polarization along the tetragonal axis.

  7. Uniaxial pressure setup for piezoresistance and magnetoresistance measurements in Heusler materials.

    PubMed

    Bourgault, D; Porcar, L; Bruyère, C; Jacquet, P; Courtois, P

    2013-01-01

    We report on a new uniaxial pressure experimental setup for electrical resistivity measurements working in a 77 K-500 K temperature range and in a magnetic field up to 8 T. Such a continuous uniaxial pressure device enables the study of the piezoresistance and the pressure induced change in electrical properties of bulk samples. Strong influence of uniaxial pressure on transport properties is shown for Ni-Co-Mn-In Heusler single crystal material. A shift of the martensite-austenite first order transformation temperature is measured with an applied uniaxial pressure leading to an electrical resistance changed by up to 120%. PMID:23387666

  8. Magnetic vortex in epitaxially-grown Co2(Fe,Mn)Si alloy

    NASA Astrophysics Data System (ADS)

    Yamamoto, T.; Seki, T.; Kotsugi, M.; Takanashi, K.

    2016-04-01

    We report magnetic vortex formation in epitaxially grown Co2Fe0.4Mn0.6Si (CFMS) Heusler alloy discs that was confirmed using photoemission electron microscopy and the magneto-optical Kerr effect. The phase diagram of magnetic domain structures as functions of the disc thickness (t) and diameter (D) indicates that the magnetic vortex is stable in wide ranges of t and D even for the epitaxial CFMS. The annihilation field of vortex core depended not only on the disc aspect ratio but also on t. Numerical simulation suggests that this t dependence results from extrinsic pinning of a vortex core due to the epitaxial growth.

  9. Magnetic properties of Co2Fe(Ga1-xSix) alloys

    NASA Astrophysics Data System (ADS)

    Deka, Bhargab; Chakraborty, Dibyashree; Srinivasan, Ananthakrishnan

    2014-09-01

    Magnetic and crystallographic properties of bulk Co2Fe(Ga1-xSix) alloys with 0≤x≤1 are reported in this work. The alloys with x=0.75 and 1.00 exhibit L21 structure whereas the alloys with x=0, 0.25 and 0.50 crystallized in the disordered A2 phase. Unit cell volume of this series of alloys decreased from 189.1 to 178.5 Å3 as x was increased from 0 to 1.00. All alloy compositions exhibit ferromagnetic behavior with a high Curie temperature (TC) which showed a systematic variation with x (1089 K, 1075 K, 1059 K, 1019 K and 1015 K for x=0, 0.25, 0.5, 0.75 and 1.00, respectively). The saturation magnetization moment Ms for the alloys with x=0, 0.25 and 0.50 are 5.05μB, 5.23μB, 5.49μB, respectively, in accordance with the Slater-Pauling rule, but alloys with x=0.75 and 1.00 deviated from this rule. The effective moment per magnetic atom (pc) of the alloys was estimated from the inverse DC magnetic susceptibility data above TC. A comparison of Ms with pc reveals the half-metallic character of the alloys.

  10. Alloy materials

    DOEpatents

    Hans Thieme, Cornelis Leo; Thompson, Elliott D.; Fritzemeier, Leslie G.; Cameron, Robert D.; Siegal, Edward J.

    2002-01-01

    An alloy that contains at least two metals and can be used as a substrate for a superconductor is disclosed. The alloy can contain an oxide former. The alloy can have a biaxial or cube texture. The substrate can be used in a multilayer superconductor, which can further include one or more buffer layers disposed between the substrate and the superconductor material. The alloys can be made a by process that involves first rolling the alloy then annealing the alloy. A relatively large volume percentage of the alloy can be formed of grains having a biaxial or cube texture.

  11. Modeling of Substitutional Site Preference in Ordered Intermetallic Alloys

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Noebe, Ronald D.; Honecy, Frank

    1998-01-01

    We investigate the site substitution scheme of specific alloying elements in ordered compounds and the dependence of site occupancy on compound stoichiometry, alloy concentration. This basic knowledge, and the interactions with other alloying additions are necessary in order to predict and understand the effect of various alloying schemes on the physical properties of a material, its response to various temperature treatments, and the resulting mechanical properties. Many theoretical methods can provide useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. With this in mind, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed to overcome these limitations, with the intent of providing an useful tool for the theoretical prediction of fundamental properties and structure of complex systems. After a brief description of the BFS method, its use for the determination of site substitution schemes for individual as well as collective alloying additions to intermetallic systems is described, including results for the concentration dependence of the lattice parameter. Focusing on B2 NiAl, FeAl and CoAl alloys, the energetics of Si, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W alloying additions are surveyed. The effect of single additions as well as the result of two simultaneous additions, discussing the interaction between additions and their influence on site preference schemes is considered. Finally, the BFS analysis is extended to ternary L1(sub 2) (Heusler phase) alloys. A comparison between experimental and theoretical results for the limited number of cases for which experimental data is available is also included.

  12. Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films

    PubMed Central

    Logan, J. A.; Patel, S. J.; Harrington, S. D.; Polley, C. M.; Schultz, B. D.; Balasubramanian, T.; Janotti, A.; Mikkelsen, A.; Palmstrøm, C. J.

    2016-01-01

    The discovery of topological insulators, materials with bulk band gaps and protected cross-gap surface states in compounds such as Bi2Se3, has generated much interest in identifying topological surface states (TSSs) in other classes of materials. In particular, recent theoretical calculations suggest that TSSs may be found in half-Heusler ternary compounds. If experimentally realizable, this would provide a materials platform for entirely new heterostructure spintronic devices that make use of the structurally identical but electronically varied nature of Heusler compounds. Here we show the presence of a TSS in epitaxially grown thin films of the half-Heusler compound PtLuSb. Spin- and angle-resolved photoemission spectroscopy, complemented by theoretical calculations, reveals a surface state with linear dispersion and a helical tangential spin texture consistent with previous predictions. This experimental verification of topological behaviour is a significant step forward in establishing half-Heusler compounds as a viable material system for future spintronic devices. PMID:27346655

  13. Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films

    DOE PAGESBeta

    Logan, J. A.; Patel, S. J.; Harrington, S. D.; Polley, C. M.; Schultz, B. D.; Balasubramanian, T.; Janotti, A.; Mikkelsen, A.; Palmstrøm, C. J.

    2016-06-27

    The discovery of topological insulators, materials with bulk band gaps and protected cross-gap surface states in compounds such as Bi2Se3, has generated much interest in identifying topological surface states (TSSs) in other classes of materials. In particular, recent theoretical calculations suggest that TSSs may be found in half-Heusler ternary compounds. If experimentally realizable, this would provide a materials platform for entirely new heterostructure spintronic devices that make use of the structurally identical but electronically varied nature of Heusler compounds. Here we show the presence of a TSS in epitaxially grown thin films of the half-Heusler compound PtLuSb. Spin- and angle-resolvedmore » photoemission spectroscopy, complemented by theoretical calculations, reveals a surface state with linear dispersion and a helical tangential spin texture consistent with previous predictions. As a result, this experimental verification of topological behavior is a significant step forward in establishing half-Heusler compounds as a viable material system for future spintronic devices.« less

  14. Thermoelectric properties of half-Heusler topological insulators MPtBi (M = Sc, Y, La) induced by strain

    NASA Astrophysics Data System (ADS)

    Ding, Guangqian; Gao, G. Y.; Yu, Li; Ni, Yun; Yao, KaiLun

    2016-01-01

    Thermoelectric (TE) materials and topological insulators (TIs) were recently known to exhibit close connection, which offers new prospects in improving the TE performance. However, currently known TE materials from TIs mostly belong to the early Bi2Te3 family. In order to extend TE materials to other classes of TIs, we use the first-principles combined with Boltzmann transport theory to study the electronic and TE properties of experimental half-Heusler compounds MPtBi (M = Sc, Y, La). We find that all MPtBi are topological semimetals at equilibrium lattices while TIs under a stretched uniaxial strain, which is in agreement with previous works. We further predict that comparable TE performance with Bi2Te3 can be realized in half-Heusler TI LaPtBi by an 8% stretched uniaxial strain. We also reveal that the lattice thermal conductivity of LaPtBi is unprecedented low compared with those of traditional half-Heusler compounds (not TIs). These findings indicate the potential of half-Heusler TIs as TE materials.

  15. Rapid Microwave Preparation of Thermoelectric TiNiSn and TiCoSb Half-Heusler Compounds

    SciTech Connect

    Birkel, Christina S.; Zeier, Wolfgang G.; Douglas, Jason E.; Lettiere, Bethany R.; Mills, Carolyn E.; Seward, Gareth; Birkel, Alexander; Snedaker, Matthew L.; Zhang, Yichi; Snyder, G. Jeffrey; Pollock, Tresa M.; Seshadri, Ram; Stucky, Galen D.

    2012-10-25

    The 18-electron ternary intermetallic systems TiNiSn and TiCoSb are promising for applications as high-temperature thermoelectrics and comprise earth-abundant, and relatively nontoxic elements. Heusler and half-Heusler compounds are usually prepared by conventional solid state methods involving arc-melting and annealing at high temperatures for an extended period of time. Here, we report an energy-saving preparation route using a domestic microwave oven, reducing the reaction time significantly from more than a week to one minute. A microwave susceptor material rapidly heats the elemental starting materials inside an evacuated quartz tube resulting in near single phase compounds. The initial preparation is followed by a densification step involving hot-pressing, which reduces the amount of secondary phases, as verified by synchrotron X-ray diffraction, leading to the desired half-Heusler compounds, demonstrating that hot-pressing should be treated as part of the preparative process. For TiNiSn, high thermoelectric power factors of 2 mW/mK{sup 2} at temperatures in the 700 to 800 K range, and zT values of around 0.4 are found, with the microwave-prepared sample displaying somewhat superior properties to conventionally prepared half-Heuslers due to lower thermal conductivity. The TiCoSb sample shows a lower thermoelectric figure of merit when prepared using microwave methods because of a metallic second phase.

  16. Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films.

    PubMed

    Logan, J A; Patel, S J; Harrington, S D; Polley, C M; Schultz, B D; Balasubramanian, T; Janotti, A; Mikkelsen, A; Palmstrøm, C J

    2016-01-01

    The discovery of topological insulators, materials with bulk band gaps and protected cross-gap surface states in compounds such as Bi2Se3, has generated much interest in identifying topological surface states (TSSs) in other classes of materials. In particular, recent theoretical calculations suggest that TSSs may be found in half-Heusler ternary compounds. If experimentally realizable, this would provide a materials platform for entirely new heterostructure spintronic devices that make use of the structurally identical but electronically varied nature of Heusler compounds. Here we show the presence of a TSS in epitaxially grown thin films of the half-Heusler compound PtLuSb. Spin- and angle-resolved photoemission spectroscopy, complemented by theoretical calculations, reveals a surface state with linear dispersion and a helical tangential spin texture consistent with previous predictions. This experimental verification of topological behaviour is a significant step forward in establishing half-Heusler compounds as a viable material system for future spintronic devices. PMID:27346655

  17. Ferritic Alloys with Extreme Creep Resistance via Coherent Hierarchical Precipitates

    NASA Astrophysics Data System (ADS)

    Song, Gian; Sun, Zhiqian; Li, Lin; Xu, Xiandong; Rawlings, Michael; Liebscher, Christian H.; Clausen, Bjørn; Poplawsky, Jonathan; Leonard, Donovan N.; Huang, Shenyan; Teng, Zhenke; Liu, Chain T.; Asta, Mark D.; Gao, Yanfei; Dunand, David C.; Ghosh, Gautam; Chen, Mingwei; Fine, Morris E.; Liaw, Peter K.

    2015-11-01

    There have been numerous efforts to develop creep-resistant materials strengthened by incoherent particles at high temperatures and stresses in response to future energy needs for steam turbines in thermal-power plants. However, the microstructural instability of the incoherent-particle-strengthened ferritic steels limits their application to temperatures below 900 K. Here, we report a novel ferritic alloy with the excellent creep resistance enhanced by coherent hierarchical precipitates, using the integrated experimental (transmission-electron microscopy/scanning-transmission-electron microscopy, in-situ neutron diffraction, and atom-probe tomography) and theoretical (crystal-plasticity finite-element modeling) approaches. This alloy is strengthened by nano-scaled L21-Ni2TiAl (Heusler phase)-based precipitates, which themselves contain coherent nano-scaled B2 zones. These coherent hierarchical precipitates are uniformly distributed within the Fe matrix. Our hierarchical structure material exhibits the superior creep resistance at 973 K in terms of the minimal creep rate, which is four orders of magnitude lower than that of conventional ferritic steels. These results provide a new alloy-design strategy using the novel concept of hierarchical precipitates and the fundamental science for developing creep-resistant ferritic alloys. The present research will broaden the applications of ferritic alloys to higher temperatures.

  18. Ferritic Alloys with Extreme Creep Resistance via Coherent Hierarchical Precipitates

    PubMed Central

    Song, Gian; Sun, Zhiqian; Li, Lin; Xu, Xiandong; Rawlings, Michael; Liebscher, Christian H.; Clausen, Bjørn; Poplawsky, Jonathan; Leonard, Donovan N.; Huang, Shenyan; Teng, Zhenke; Liu, Chain T.; Asta, Mark D.; Gao, Yanfei; Dunand, David C.; Ghosh, Gautam; Chen, Mingwei; Fine, Morris E.; Liaw, Peter K.

    2015-01-01

    There have been numerous efforts to develop creep-resistant materials strengthened by incoherent particles at high temperatures and stresses in response to future energy needs for steam turbines in thermal-power plants. However, the microstructural instability of the incoherent-particle-strengthened ferritic steels limits their application to temperatures below 900 K. Here, we report a novel ferritic alloy with the excellent creep resistance enhanced by coherent hierarchical precipitates, using the integrated experimental (transmission-electron microscopy/scanning-transmission-electron microscopy, in-situ neutron diffraction, and atom-probe tomography) and theoretical (crystal-plasticity finite-element modeling) approaches. This alloy is strengthened by nano-scaled L21-Ni2TiAl (Heusler phase)-based precipitates, which themselves contain coherent nano-scaled B2 zones. These coherent hierarchical precipitates are uniformly distributed within the Fe matrix. Our hierarchical structure material exhibits the superior creep resistance at 973 K in terms of the minimal creep rate, which is four orders of magnitude lower than that of conventional ferritic steels. These results provide a new alloy-design strategy using the novel concept of hierarchical precipitates and the fundamental science for developing creep-resistant ferritic alloys. The present research will broaden the applications of ferritic alloys to higher temperatures. PMID:26548303

  19. Ferritic Alloys with Extreme Creep Resistance via Coherent Hierarchical Precipitates

    DOE PAGESBeta

    Song, Gian; Sun, Zhiqian; Li, Lin; Xu, Xiandong; Rawlings, Michael; Liebscher, Christian H.; Clausen, Bjørn; Poplawsky, Jonathan; Leonard, Donovan N.; Huang, Shenyan; et al

    2015-11-09

    There have been numerous efforts to develop creep-resistant materials strengthened by incoherent particles at high temperatures and stresses in response to future energy needs for steam turbines in thermal-power plants. However, the microstructural instability of the incoherent-particle-strengthened ferritic steels limits their application to temperatures below 900 K. Here, we report a novel ferritic alloy with the excellent creep resistance enhanced by coherent hierarchical precipitates, using the integrated experimental (transmission-electron microscopy/scanning-transmission-electron microscopy, in-situ neutron diffraction, and atom-probe tomography) and theoretical (crystal-plasticity finite-element modeling) approaches. This alloy is strengthened by nano-scaled L21-Ni2TiAl (Heusler phase)-based precipitates, which themselves contain coherent nano-scaled B2 zones.more » These coherent hierarchical precipitates are uniformly distributed within the Fe matrix. Our hierarchical structure material exhibits the superior creep resistance at 973 K in terms of the minimal creep rate, which is four orders of magnitude lower than that of conventional ferritic steels. These results provide a new alloy-design strategy using the novel concept of hierarchical precipitates and the fundamental science for developing creep-resistant ferritic alloys. Finally, the present research will broaden the applications of ferritic alloys to higher temperatures.« less

  20. Ferritic Alloys with Extreme Creep Resistance via Coherent Hierarchical Precipitates

    SciTech Connect

    Song, Gian; Sun, Zhiqian; Li, Lin; Xu, Xiandong; Rawlings, Michael; Liebscher, Christian H.; Clausen, Bjørn; Poplawsky, Jonathan; Leonard, Donovan N.; Huang, Shenyan; Teng, Zhenke; Liu, Chain T.; Asta, Mark D.; Gao, Yanfei; Dunand, David C.; Ghosh, Gautam; Chen, Mingwei; Fine, Morris E.; Liaw, Peter K.

    2015-11-09

    There have been numerous efforts to develop creep-resistant materials strengthened by incoherent particles at high temperatures and stresses in response to future energy needs for steam turbines in thermal-power plants. However, the microstructural instability of the incoherent-particle-strengthened ferritic steels limits their application to temperatures below 900 K. Here, we report a novel ferritic alloy with the excellent creep resistance enhanced by coherent hierarchical precipitates, using the integrated experimental (transmission-electron microscopy/scanning-transmission-electron microscopy, in-situ neutron diffraction, and atom-probe tomography) and theoretical (crystal-plasticity finite-element modeling) approaches. This alloy is strengthened by nano-scaled L21-Ni2TiAl (Heusler phase)-based precipitates, which themselves contain coherent nano-scaled B2 zones. These coherent hierarchical precipitates are uniformly distributed within the Fe matrix. Our hierarchical structure material exhibits the superior creep resistance at 973 K in terms of the minimal creep rate, which is four orders of magnitude lower than that of conventional ferritic steels. These results provide a new alloy-design strategy using the novel concept of hierarchical precipitates and the fundamental science for developing creep-resistant ferritic alloys. Finally, the present research will broaden the applications of ferritic alloys to higher temperatures.