The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient approximation. The calculated equilibrium lattice constants agree well with the experimental values. The elastic constants of Fe$_2$VAl and Fe$_2$VGa are predicted for the first time. From the elastic constants the shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperatures are obtained. By analyzing the ratio between the bulk and shear modulii, we conclude that both Fe$_2$VAl and Fe$_2$VGa are brittle in nature. The computed phonon-dispersion relation shows that both compounds are dynamically stable in the L1$_2$ structure without any imaginary phonon frequencies. The isomer shifts of Fe in the two compounds are discussed in terms of the Fe s partial density of states, which reveal larger ionicity/less hybridization in Fe$_2$VGa than in Fe$_2$VAl. For the same reason the Cauchy pressure is negative in Fe$_2$VAl but positive in Fe$_2$VGa
Neutron diffraction and ab initio studies were carried out on Mn2V1-xCoxGa (x=0, 0.25, 0.5, 0.75, 1) Heusler alloys which exhibits high TC fully compensated ferrimagnetic characteristic for x=0.5. A combined analysis of neutron diffraction and ab initio calculations revealed the crystal structure and magnetic configuration which could not be determined from the X-ray diffraction and magnetic measurements. As reported earlier, Rietveld refinement of neutron diffraction data confirmed L21 structure for Mn2VGa and Xa structure for Mn2CoGa. The alloys with x=0.25 and 0.5 possess L21 structure with…
Mn_2V_1-xCo_xZ (Z=Ga,Al and x=0, 0.25, 0.5, 0.75, 1) Heusler compounds have been synthesized to investigate the effect of Co substitution at the V site on the magnetic moment and Curie temperatures of half-metallic ferrimagnets Mn_2VGa and Mn_2VAl. The Co substituted compounds show a non linear decrease in lattice parameter without altering the crystal structure of the parent compounds. The end members Mn_2VGa and Mn_2CoGa have the saturation magnetization of 1.80 μ_B/f.u and 2.05 μ_B/f.u respectively whereas for the Mn_2V_0.5Co_0.5Ga compound, a near total magnetic moment compensation (0.10 μ…
By using a multiscale approach based on first-principles density functional theory combined with atomistic spin dynamics, we investigate the electronic structure and magnetization dynamics of an inverse Heusler and a Heusler compound and their alloys, i. e. Mn$_{2-x}Z_x$CoAl and Mn$_{2-x}Z_x$VAl, where $Z$ = Mo, W, Os and Ru, respectively. A signature of the ferrimagnetic ordering of Mn$_{2}$CoAl and Mn$_{2}$VAl Heusler alloys is reflected in the calculated Heisenberg exchange constants. They decay very rapidly with the interatomic distance and have short range, which is a consequence of the e…
Half-metallic antiferromagnets are the ideal materials for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Starting from the Mn$_2$VAl and Mn$_2$VSi alloys we substitute Co or Fe for Mn and we show by means of first-principle electronic structure calculations that the resulting compounds are ferrimagnets. When the total number of valence electrons reaches the magic number of 24 the Fe-doped compounds are semi-metals and thus non-magnetic while the Co-doped ones show the desirable half-metallic antiferromagnetic character. The comp…
We investigate the structure and magneto-transport properties of thin films of the Co_2Cr_xFe_(1-x)Al full-Heusler compound, which is predicted to be a half-metal by first-principles theoretical calculations. Thin films are deposited by magnetron sputtering at room temperature on various substrates in order to tune the growth from polycrystalline on thermally oxidized Si substrates to highly textured and even epitaxial on MgO(001) substrates, respectively. Our Heusler films are magnetically very soft and ferromagnetic with Curie temperatures up to 630 K. The total magnetic moment is reduced co…
A new magnetic logic overcomes the major limitations of field programmable gate arrays while having a 50% smaller unit cell than conventional designs utilizing magnetic tunnel junctions with one Heusler alloy electrode. These show positive and negative TMR values at different bias voltages at room temperature which generally adds an additional degree of freedom to all spintronic devices.
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, the LaPtSb exhibits 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.
I report systematic first-principle calculations of the quaternary Heusler alloys like Co$_2$[Cr$_{1-x}$Mn$_x$]Al, Co$_2$Mn[Al$_{1-x}$Sn$_x$] and [Fe$_{1-x}$Co$_x$]$_2$MnAl. I show that when the two limiting cases (x=0 or 1) correspond to a half-metallic compound, so do the intermediate cases. Moreover the total spin moment $M_t$ in $μ_B$ scales linearly with the total number of valence electrons $Z_t$ (and thus with the concentration $x$) following the relation $M_t=Z_t-24$, independently of the origin of the extra valence electrons, confirming the Slater-Pauling behavior of the normal Heusle…
In this article we investigate the surface spin polarization in a 100 nm Co2Cr0.6Fe0.4Al (CCFA) film grown ex situ epitaxially on MgO(100) with a 10 nm Fe buffer layer by means of spin resolved photoemission. We show that a careful in situ preparation of the sample surface leads to values for the room temperature spin polarization up to 45% at the Fermi level. To our knowledge, this is the highest value measured so far at the surface region of a full Heusler alloy at room temperature.
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic and magnetic properties of both Heusler families: the so-called half-Heusler alloys like NiMnSb and the the full-Heusler alloys like Co$_2$MnGe. \textit{Ab-initio} results suggest that both the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The total spin magnetic moment $M_t$ scale…
Brillouin light scattering spectroscopy from so-called standing spin waves in thin magnetic films is often used to determine the magnetic exchange constant. The data analysis of the experimentally determined spin-wave modes requires an unambiguous assignment to the correct spin wave mode orders. Often additional investigations are needed to guarantee correct assignment. This is particularly important in the case of Heusler compounds where values of the exchange constant vary substantially between different compounds. As a showcase, we report on the determination of the exchange constant (excha…
We report the current-perpendicular-to-plane giant magnetoresistance of a spin valve with Co2MnSi (CMS) Heusler alloy ferromagnetic electrodes. A multilayer stack of Cr/Ag/Cr/CMS/Cu/CMS/Fe25Co75/Ir28Mn72/Ru was deposited on a MgO (001) single crystal substrate. The bottom CMS layer was epitaxially grown on the Cr/Ag/Cr buffer layers and was ordered to the L21 structure after annealing at 673 K. The upper CMS layer was found to grow epitaxially on the Cu spacer layer despite the large lattice mismatch between Cu and CMS. The highest MR ratios of 8.6% and 30.7% for CPP-GMR were recorded at room …
In the present work, two successive magneto-structural transformations (MSTs) consisting of martensitic and intermartensitic transitions have been reported 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 ~28 J/kg K. Moreover, the magnetocaloric effect (MCE) has been also evaluated in terms of Maxwell relation. For the magnetic field change of 3 T, it is found that the calculated value of refrigeration capacity for Ni55.8Mn18.1Ga26.1 a…
MgO-barrier magnetic tunnel junctions with half-metallic Heusler alloy electrodes attracted much attentions for spintronics applications. However, a couples of issues related to materials still remain to be resolved for practical uses. Recently, quarterly equiatomic Heusler alloys attracted attentions as advanced Heusler alloys. CoIrMnZ (Z = Al, Si, Ga, and Ge) half-metallic Heusler alloys were designed and predicted to have moderate Curie temperatures and to be a lattice-matched with the MgO barrier, being advantageous to traditional Co2 Heusler alloys [T. Roy et al., J. Magn. Magn. Mater. 49…
Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless semiconductors (SGSs) with almost 100% spin polarization of charge carriers are promising materials for spintronics. The changes in the electrical, magnetic and galvanomagnetic properties of the Co$_2$YSi (Y = Ti, V, Cr, Mn, Fe) and Co$_2$MnZ Heusler alloys (Z = Al, Si, Ga, Ge) in possible HMF and/or SGS states were followed and their interconnection was established. Sig…
We report here the electrical transport and magnetic properties of the newly synthesized quaternary Heusler compound CoFeTiSn and CoFeVGa. We observe a striking change in the electronic transport properties of CoFeTiSn as the system undergoes the paramagnetic to ferromagnetic transition. While the sample shows an activated semiconducting behaviour in the paramagnetic phase, it turns abruptly to a metallic phase with the onset of ferromagnetic transition. We have compared the system with other Hesuler compounds showing similar anomaly in transport, and it appears that CoFeTiSn has much similari…
The strongly constrained and appropriately normed (SCAN) semi-local functional for exchange-correlation is deployed to study the ground-state properties of ternary Heusler alloys transforming martensitically. The calculations are performed for ferromagnetic, ferrimagnetic, and antiferromagnetic phases. Comparisons between SCAN and generalized gradient approximation (GGA) are discussed. We find that SCAN yields smaller lattice parameters and higher magnetic moments compared to the GGA corresponding values for both austenite and martensite phases. Furthermore, in the case of ferromagnetic and no…
Heusler alloy Co2FeAl was employed as ferromagnetic layers in Co2FeAl/Ru/Co2FeAl synthetic antiferromagnet structures. The experimental results show that the structure with a Ru thickness of 0.45 nm takes on strongly antiferromagnetic coupling, which maintains up to 150 oC annealing for 1 hour. The structure has a very low saturation magnetization Ms of 425 emu/cc, a low switching field Hsw of 4.3 Oe and a high saturation field Hs of 5257 Oe at room temperature, which are favorable for application in ultrahigh density magnetic read heads or other magnetic memory devices. XRD study testifies th…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb), Ni$_2$MnSn, Cu$_2$MnSn and Pd$_2$MnSn, and the connection between the electronic spectra and the magnetic interactions have been studied. Different mechanisms contributing to the exchange coupling are revealed. The band dependence of the exchange parameters, their dependence on volume and valence electron concentration have been thoroughly analyzed within t…
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic and magnetic properties of the half-metallic full-Heusler alloys like Co$_2$MnGe. Ab-initio results suggest that the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The total spin magnetic moment in the unit cell, $M_t$, scales linearly with the number of the valence electrons, $Z_t$…
In this paper, we investigate the half-metallicity of Heusler alloys Fe2Co1-xCrxSi by first principles calculations and anisotropy magnetoresistance measurements. It is found that, with the increase of Cr content x, the Fermi level of Fe2Co1-xCrxSi moves from the top of valence band to the bottom of conduction band, and a large half-metallic band gap of 0.75 eV is obtained for x=0.75. We then successfully synthesized a series Heusler Fe2Co1-xCrxSi polycrystalline ribbon samples. The results of X-ray diffraction indicate that the Fe2Co1-xCrxSi series of samples are pure phase with a high degree…
Combining material informatics and high-throughput electronic structure calculations offers the possibility of a rapid characterization of complex magnetic materials. Here we demonstrate that datasets of electronic properties calculated at the ab initio level can be effectively used to identify and understand physical trends in magnetic materials, thus opening new avenues for accelerated materials discovery. Following a data-centric approach, we utilize a database of Heusler alloys calculated at the density functional theory level to identify the ideal ions neighbouring Fe in the $X_2$Fe$Z$ He…
We have performed systematic density functional calculations and evaluated thermoelectric properties, See- beck coefficient and anomalous Nernst coefficient of half-Heusler comounds CoMSb(M=Sc, Ti, V, Cr, and Mn). The carrier concentration dependence of Seebeck coefficients in nonmagnetic compounds are in good agreement with experimental values. We found that the half-metallic ferromagnetic CoMnSb show large anomalous Nernst effect originating from Berry curvature at the Brillouin zone boundary. These results help to understanding for the mechanism of large anomalous Nernst coefficient and giv…
In this paper, we investigated the Co2TiX (X = Ge, Sn) Heusler alloys by structural, magnetic and spin polarization measurements to probe the half-metallic nature. Alloys are synthesized using the arc melting technique, and found to exist in L21 crystal structure with Fm-3m space group. Curie temperature (TC) is found to be 384 and 371 K for Co2TiGe and Co2TiSn respectively. The saturation magnetization (MS) value of 1.8 and 2.0 Bohr magneton/f.u. are obtained at 5 K for for Co2TiGe and Co2TiSn respectively, compared to 2.0 Bohr magneton/f.u. calculated by Slater-Pauling rule. To obtain the sp…
We propose a general rule for estimating the magnetic moments of Co$ 2$(cobalt)-based Heusler alloys, especially when doped with late transition metals. We come up with a descriptor that can characterise both pure Co$_2$YZ compounds and the doped ones with the chemical formula Co$_2$Y$_{1-x}$M$_x$Z (M is the dopant) using online data for magnetic moments of Heusler alloys with Co$_2$YZ structure and compressive sensing approach. The newly proposed descriptor not only depends on the number of valence electrons of the compound also it depends on the number of unoccupied d-electrons in the doping…
We present a study of the dynamic magnetic properties of TiN-buffered epitaxial thin films of the Heusler alloy Fe$_{1.5}$CoGe. Thickness series annealed at different temperatures are prepared and the magnetic damping is measured, a lowest value of $α=2.18\times 10^{-3}$ is obtained. The perpendicular magnetic anisotropy properties in Fe$_{1.5}$CoGe/MgO are also characterized. The evolution of the interfacial perpendicular anisotropy constant $K^{\perp}_{\rm S}$ with the annealing temperature is shown and compared with the widely used CoFeB/MgO interface. A large volume contribution to the per…
Utilizing a material in thermoelectric applications requires a mechanical, thermal, and lattice stability as well a high figure of merit (ZT). In this work, we present the structural, electronic, magnetic, mechanical, thermodynamic, dynamic, and thermoelectric properties of CoFeYGe (Y = Ti, Cr) quaternary Heusler compounds using the density functional theory (DFT). The calculated mechanical properties and phonon dispersions reveal that the structures of these compounds are stable. Both CoFeCrGe and CoFeTiGe compounds show a ferromagnetic and ferrimagnetic half-metallic behavior with band gaps …
Epitaxial semiconducting NiYBi thin films were directly prepared on MgO(100) substrates by magnetron sputtering. The intensity ratio of the (200) and (400) diffraction peaks, I(200)/I(400) = 2.93, was close to the theoretical value (3.03). The electronic structure of NiYBi was calculated using WIEN2k and a narrow indirect band gap of width 210 meV was found. The valence band spectra of the films obtained by linear dichroism in hard X-ray photoelectron spectroscopy exhibit clear structures that are in good agreement with the calculated band structure of NiYBi.
Indian Institute of Technology Kharagpur（印度理工学院卡拉格普尔分校）；Space Applications Centre, ISRO（印度空间研究组织空间应用中心）；National Changhua University of Education（国立彰化师范大学）
Random forest (RF) regression model is used to predict the lattice constant, magnetic moment and formation energies of full Heusler alloys, half Heusler alloys, inverse Heusler alloys and quaternary Heusler alloys based on existing as well as indigenously prepared databases. Prior analysis was carried out to check the distribution of the data points of the response variables and found that in most of the cases, the data is not normally distributed. The outcome of the RF model performance is sufficiently accurate to predict the response variables on the test data and also shows its robustness a…
The electronic and magnetic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 A. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0 $μ_{B}$ for values of lattice constants higher than 5.941 A. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possib…
First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and random-phase-approximation (RPA) approaches. For the half-Heusler alloys NiMnSb and CoMnSb the dominant interaction is between the nearest Mn atoms. In this case the MF and RPA estimations differ strongly. The RPA approach provides better agreement with experiment. The exchange interactions are more complex in the case of full-Heusler alloys Co$_2$MnSi and Co$_2$CrAl where t…
We investigated six heavy element bismuth-based 18-VEC half-Heusler alloys CoTiBi, CoZrBi, CoHfBi, FeVBi, FeNbBi, and FeTaBi by first principles approach, in search of better thermoelectric prospects. The motivation is driven by expected lower thermal conductivity and the recent discovery of CoZrBi-based materials. Significantly, our calculated power factor values of all the systems show an increment of $\sim$40\% in comparison to the reported \textit{p}-type CoTiSb. We propose that doping at Bi-site, on account of electronic features, will be helpful in achieving the proposed power factor val…
We address the electron transport characteristics in bulk half-Heusler alloys with their compositions tuned to the borderline between topologically nontrivial semi-metallic and trivial semiconducting phases. The precise 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 right at the Dirac point. By means of the Kubo formalism we reveal that the residual conductivity of these alloys is strongly suppressed by impurity scattering, whereas …
The half metallic and magnetic properties of Zr2RhZ (Z = Al, Ga, In) alloys with an Hg2CuTi-type structure were systematically investigated using the first-principle calculations. Zr2RhZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets at their equilibrium lattice constants. The Zr2Rh-based alloys have Mt (the total magnetic moment per unit cell) and Zt (the valence concentration) values that in agreement with Slater-Pauling rule Mt = Zt -18. The half-metallic properties and the magnetic properties at different lattice constants are discussed in detail. We expect that our…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going beyond the constant relaxation time approximation, we perform an investigation of the benefits of band alignment in improving the thermoelectric power factor under different density of states dependent scattering scenarios. As a test case we consider the Co-based p-type half-Heuslers TiCoSb, NbCoSn and ZrCoSb. First, using simplified effective mass models comb…
The local atomic environments and magnetic properties were investigated for a series of Co(1+x)Fe(2-x)Si (0<x<1) Heusler compounds. While the total magnetic moment in these compounds increases with the number of valance electrons, the highest Curie temperature (Tc) in this series was found for Co1.5Fe1.5Si, with a Tc of 1069 K (24 K higher than the well known Co2FeSi). 57Fe Mössbauer spectroscopy was used to characterize the local atomic order and to estimate the Co and Fe magnetic moments. Consideration of the local magnetic moments and the exchange integrals is necessary to understand the tr…
We report on measurements of the adiabatic second order elastic constants of the off-stoichiometric Ni$_{54}$Mn$_{23}$Al$_{23}$ single crystalline Heusler alloy. The variation in the temperature dependence of the elastic constants has been investigated across the magnetic transition and over a broad temperature range. Anomalies in the temperature behaviour of the elastic constants have been found in the vicinity of the magnetic phase transition. Measurements under applied magnetic field, both isothermal and variable temperature, show that the value of the elastic constants depends on magnetic …
The effect of ball milling on the structural, magnetic and exchange bias properties of Ni50Mn36Fe2Sb12 Heusler alloys was studied. The ball milled samples exhibited coexisting austenite and martensite phases at room temperature, while annealing supresses the austenite phase completely. Ball milling was found to reduce the grain size, which resulted in the weakening of the ferromagnetic properties. An exchange bias field of 111 Oe and coercivity of 826 Oe were observed at 5 K in the as-milled sample, in contrast to the bulk alloy values of 288 Oe and 292 Oe, respectively. Annealing causes an in…
Applying a temperature gradient in a magnetic material generates a voltage that is perpendicular to both the heat flow and the magnetization. This is the anomalous Nernst effect (ANE) which was thought to be proportional to the value of the magnetization for a long time. However, more generally, the ANE has been predicted to originate from a net Berry curvature of all bands near the Fermi level. Subsequently, a large anomalous Nernst thermopower has recently been observed in topological materials with no net magnetization but large net Berry curvature around E$_F$. These experiments clearly fa…
All-$d$ Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the promising transport properties (anomalous Hall (AHC) and anomalous Nernst (ANC) conductivities) shown in the conventional Co$_2$XY Heuslers with $p$-$d$ hybridization, the all-$d$ Heuslers with only $d$-$d$ hybridization open a new horizon to search for new candidates with outstanding transport properties. In this work, we evaluate the AHC and ANC for thermodynamically stable ferro/ferri-magnetic all-$d$-metal regular …
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that $\mathrm{ZrNiPb}$ is a indirect-gap semiconductor. Within the constant scattering time approximation, semi-classic transport coefficients are performed through solving Boltzmann transport equations. It is found that the SOC has more obvious influence on power factor in p-type doping than in n-type doping, leading to a detrimental effect in p-type doping. Th…
Growth of [001]-oriented polycrystalline Heusler alloy thin films using [001]-textured Ag buffer layer on thermally oxidized Si substrate for spintronics applications
Inverse Heusler alloy Mn2CoAl thin films, known as a spin-gapless semiconductor (SGS), grown by three different methods: ultra-high vacuum magnetron spattering, Ar-ion beam assisted sputtering, and molecular beam epitaxy, are investigated by comparing their electric transport properties, microstructures and atomic-level structures. Of the samples, the Mn2CoAl thin film grown by MBE consists of Mn- and Co-rich phases, the structures of which are determined to be the L21B-type and disordered L21-type, respectively, according to anomalous XRD analysis. None of them forms the XA-type structure exp…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of these alloys are calculated on the basis of semi-classical Boltzmann transport theory. From the band structure calculations we show that the substitution of Zr,Hf in the Ti site and Pb and Te in the Sb site lower the band gap value and also change the indirect band (IB) gap of TiCoSb to the direct band (DB) gap. The calculated band gap of TiCoSb, TixZrx/2CoPbxT…
Half-metallic ferromagnets and especially the full-Heusler alloys containing Co are at the center of scientific research due to their potential applications in spintronics. For realistic devices it is important to control accurately the creation of defects in these alloys. We review some of our late results on the role of defects and impurities in these compounds. More precisely we present results for the following cases (i) doping and disorder in Co$_2$Cr(Mn)Al(Si) alloys, (ii) half-metallic ferrimagnetism appeared due to the creation of Cr(Mn) antisites in these alloys, (iii) Co-doping in Mn…
The thermoelectric properties of half-Heusler alloy TiNiSn have been studied for decade, however, theoretical report on its thermal conductivity is still little known, because it is difficult to estimate effectively the lattice thermal conductivity. In this work, we use the ShengBTE code developed recently to examine the lattice thermal conductivity of TiNiSn. The calculated lattice thermal conductivity at room temperature is 7.6 W/mK, which is close to the experimental value of 8 W/mK. We also find that the total and lattice thermal conductivities dependent temperature are in good agreement w…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula CoX$^\prime$Y$^\prime$Al, where Y$^\prime$ = Mn, Fe; and X$^\prime$ a 4$d$ element. Along with the search for new materials for spintronics applications, the trends in structural, electronic, magnetic properties and Curie temperature were investigated. We have made comparative studies with the compounds in the quaternary series CoX$^{\prime}$Y$^{\prime}$Si with…
In this paper, we investigate CoFeCrAl alloy by means of various experimental techniques and ab-initio calculations to look for half-metallic nature. The alloy is found to exist in the cubic Heusler structure, with presence of B2 ordering. Saturation magnetization (MS) value of about 2 Bohr magneton/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-metallic nature for the alloy with a spin…
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties of seven potential antiferromagnetic semiconducting Heusler compounds with 18 (or 28 when Zn is present) valence electrons per unit cell. We show that in these compounds G-type antiferromagnetism is the ground state and that they are all either emiconductors (Cr$_2$ScP, Cr$_2$TiZn, V$_2$ScP, V$_2$TiSi, and V$_3$Al) or semimetals (Mn$_2$MgZn and Mn$_2$NaAl). T…
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ($>$ 0.4 MJ/m$^3$) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the the perturbation theory and chemical bonding reveals the strong MAE originates fro…
The direct control of carriers spin by electric field under room temperature is one of the most important challenges in the field of spintronics. For this purpose, we here propose a quaternary Heusler alloy FeVTiSi. Based on first principles calculations, FeVTiSi alloy is found to be an intrinsic bipolar magnetic semiconductor in which the valence band and conduction band approach the Fermi level through opposite spin channels. Thus FeVTiSi alloy can conduct completely spin-polarized currents with tunable spin-polarization direction simply by applying a gate voltage. Furthermore, by Monte Carl…
Accurate Screening of Functional Materials with Machine-Learning Potential and Transfer-Learned Regressions: Heusler Alloy Benchmark
Research Center for Magnetic and Spintronic Materials, National Institute for Materials Science（磁性及自旋材料研究中心，物质材料研究机构）；Digital Transformation Initiative Center for Magnetic Materials (DXMag), National Institute for Materials Science（磁性材料数字化转型倡议中心（DXMag），物质材料研究机构）
This work reports about electronic structure calculations for the Heusler compound Co$_2$FeAl$_{1-x}$Si$_x$. Particular emphasis was put on the role of the main group element in this compound. The substitution of Al by Si leads to an increase of the number of valence electrons with increasing Si content and may be seen as electron-doping. Self-consistent electronic structure calculations were performed to investigate the consequences of the electron doping for the magnetic properties. The series Co$_2$FeAl$_{1-x}$Si$_x$ is found to exhibit half-metallic ferromagnetism and the magnetic moment f…
We review the electronic and magnetic properties of the quinternary full Heusler alloys of the type Co$_2$[Cr$_{1-x}$Mn$_x$][Al$_{1-y}$Si$_y$] employing three different approaches : (i) the coherent potential approximation (CPA), (ii) the virtual crystal approximation (VCA), and (iii) supercell calculations (SC). All three methods give similar results and the local environment manifested itself only for small details of the density of states. All alloys under study are shown to be half-metals and their total spin moments follow the so-called Slater-Pauling behavior of the ideal half-metallic s…
