We employ {\it ab-initio} fully-relativistic electronic structure calculations to study the stability of the Weyl points in the momentum space within the class of the half-metallic ferromagnetic full Heusler materials, by focusing on Co$_2$TiAl as a well-established prototype compound. Here we show that both the number of the Weyl points together with their $k$-space coordinates can be controlled by the orientation of the magnetization. This alternative degree of freedom, which is absent in other topological materials (e.g. in Weyl semimetals), introduces novel functionalities, specific for the class of half-metallic ferromagnets. Of special interest are Weyl points which are preserved irrespectively of any arbitrary rotation of the magnetization axis.
We predict a magnetic Weyl semimetal in the inverse Heusler Ti2MnAl, a compensated ferrimagnet with a vanishing net magnetic moment and a Curie temperature of over 650 K. Despite the vanishing net magnetic moment, we calculate a large intrinsic anomalous Hall effect (AHE) of about 300 S/cm. It derives from the Berry curvature distribution of the Weyl points, which are only 14 meV away from the Fermi level and isolated from trivial bands. Different from antiferromagnets Mn3X (X= Ge, Sn, Ga, Ir, Rh, and Pt), where the AHE originates from the non-collinear magnetic structure, the AHE in Ti2MnAl s…
Half-metallic Heusler alloys are among the most promising materials for future applications in spintronic devices. Although most Heusler alloys are ferromagnets, ferrimagnetic or antiferromagnetic (also called fully-compensated ferrimagnetic) alloys would be more desirable for applications due to the lower external fields. Ferrimagnetism can be either found in perfect Heusler compounds or achieved through the creation of defects in ferromagnetic Heusler alloys.
Heusler materials, initially discovered by Fritz Heusler more than a century ago, have grown into a family of more than 1000 compounds, synthesized from combinations of more than 40 elements. These materials show a wide range of properties, but new properties are constantly being found. Most recently, by incorporating heavy elements that can give rise to strong spin-orbit coupling (SOC), non-trivial topological phases of matter, such as topological insulators (TIs), have been discovered in Heusler materials. Moreover, the interplay of symmetry, SOC and magnetic structure allows for the realiza…
Topological materials ranging from topological insulators to Weyl and Dirac semimetals form one of the most exciting current fields in condensed-matter research. Many half-Heusler compounds, RPtBi (R= rare earth) have been theoretically predicted to be topological semimetals. Among various topological attributes envisaged in RPtBi, topological surface states, chiral anomaly and planar Hall effect have been observed experimentally. Here, we report on an unusual intrinsic anomalous Hall effect (AHE) in the antiferromagnetic Heusler Weyl semimetal compounds GdPtBi and NdPtBi that is observed over…
Weyl fermions have recently been observed in several time-reversal-invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most discovered Weyl materials possess a substantial number of Weyl nodes close to the Fermi level that give rise to complicated transport properties. Here we predict, for the first time, a new family of Weyl systems defined by broken time-reversal symmetry, namely, Co-based magnetic Heusler materials XCo2Z (X = IVB or VB; Z = IVA or IIIA). To search for…
Using the fully-relativistic screened Korringa-Kohn-Rostoker method I study the orbital magnetism in the half-metallic Heusler alloys. Orbital moments are almost completely quenched and they are negligible with respect to the spin moments. The change in the atomic-resolved orbital moments can be easily explained in terms of the spin-orbit strength and hybridization effects. Finally I discuss the orbital and spin moments derived from X-ray magnetic circular dichroism experiments.
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…
Heusler alloys containing Co and Mn are amongst the most heavily studied half-metallic ferromagnets for future applications in spintronics. Using state-of-the-art electronic structure calculations, we investigate the effect of doping and disorder on their electronic and magnetic properties. Small degrees of doping by substituting Fe or Cr for Mn scarcely affect the half-metallicity. A similar effect is also achieved by mixing the sublattices occupied by the Mn and sp atoms. Thus the half-metallicity is a robust property of these alloys.
Weyl semimetals are characterized by the presence of massless band dispersion in momentum space. When a Weyl semimetal meets magnetism, large anomalous transport properties emerge as a consequence of its topological nature. Here, using $in-situ$ spin- and angle-resolved photoelectron spectroscopy combined with $ab\ initio$ calculations, we visualize the spin-polarized Weyl cone and flat-band surface states of ferromagnetic Co$_2$MnGa films with full remanent magnetization. We demonstrate that the anomalous Hall and Nernst conductivities systematically grow when the magnetization-induced massiv…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$ transition metals. A comprehensive overview of these compounds, addressing the trends in structural, electronic, magnetic properties and Curie temperature is presented here along with the search for new materials for spintronics applications. A simple picture of hybridization of the $d$ orbitals of the neighboring atoms is used to explain the origin of the half-…
We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are considerably enhanced with respect to values from the Perdew-Burke-Ernzerhof (PBE) functional. In particular the unoccupied densities of states are modified by mBJLDA, and agreement with experiment is considerably worse than for PBE. The agreement of the densities of states can be improved by reducing the Tran-Blaha parameter c. However, ground state properties such…
The authors developed a preparation technique of Co_2FeSi full-Heusler alloy films with the L2_1-ordered structure on silicon-on-insulator (SOI) substrates, employing rapid thermal annealing (RTA). The Co_2FeSi full-Heusler alloy films were successfully formed by RTA-induced silicidation reaction between an ultrathin SOI (001) layer and Fe/Co layers deposited on it. The highly (110)-oriented L2_1-phase polycrystalline full-Heusler alloy films were obtained at the RTA temperature of 700 C. Crystallographic and magnetic properties of the RTA-formed full-Heusler alloy films were qualitatively the…
Half-metallic Heusler alloys are amongst the most promising materials for future magnetoelectronic applications. We review some recent results on the electronic properties of these compounds. The origin of the gap in these half-metallic alloys and its connection to the magnetic properties are well understood. Changing the lattice parameter shifts slightly the Fermi level. Spin-orbit coupling induces states within the gap but the alloys keep a very high degree of spin-polarization at the Fermi level. Small degrees of doping and disorder as well as defects with low formation energy have little e…
Weyl semimetals are playing a major role in condensed matter physics due to exotic topological properties, and their coexistence with ferromagnetism may lead to enhanced spin-related phenomena. Here, the inverse spin Hall effect (ISHE) in the ferromagnetic Weyl-semimetal Heusler alloy Co$_2$MnGa was investigated at room temperature by means of electrical spin injection in lateral spin valve structures. Spin transport properties such as spin polarization and spin diffusion length in this material were precisely extracted in order to estimate the spin Hall angle $θ_{\textrm{SH}}$, which was foun…
Introductory chapter for the book "Halfmetallic Alloys - Fundamentals and Applications" to be published in the series Springer Lecture Notes on Physics, P. H. Dederichs and I. Galanakis (eds). It contains a review of the theoretical work on the half-metallic Heusler alloys.
Using a well-focused soft X-ray synchrotron radiation beam, angle-resolved photoelectron spectroscopy was applied to a full-Heusler-type Co$_2$MnGe alloy to elucidate its bulk band structure. A large parabolic band at the Brillouin zone center and several bands that cross the Fermi level near the Brillouin zone boundary were identified in line with the results from first-principles calculations. These Fermi level crossings are ascribed to majority spin bands that are responsible for electron transport with extremely high spin polarization especially along the direction being perpendicular to t…
We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with half-Heusler structure have been predicted with the half-metallic gap of 0.07-0.67 eV. The calculations show that the formation energies for these nine half-Heusler compounds range from -1.32 to -0.12 eV/f.u., and for CoCrSi, CoCrGe, CoFeGe, CoMnSi, CoMnGe, FeMnGe and FeMnAs, the total energy differences between the half-Heusler structure and the correspondin…
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, $Z_t$…
Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body corrections are crucial: a pseudogap opens and good agreement of the magnetic moment with experiment is obtained. Otherwise, however, the changes with respect to the density-functional-theory starting point are moderate. For both cases we find that photoemission and x-ray absorption spectra are well described by the calculations. By comparison with the GW density o…
The half metallic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSn full-Heusler compound is studied within the framework of the density functional theory with the Perdew Burke Ernzerhof generalized gradient approximation (GGA). Structural optimization was performed and the calculated equilibrium lattice constant is 6.340 A. The spin up band of compound has metallic character and spin down band is semiconducting with an indirect gap of 0.598 eV at equilibrium lattice constant. For the lattice parameter, ranging from 6.193 to 6.884 A the compound presents 100% spin polarization and a total ma…
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…
The electronic band structure-controlled ultrafast demagnetization mechanism in Co2FexMn1-xSi Heusler alloy is underpinned by systematic variation of composition. We find the spin-flip scattering rate controlled by spin density of states at Fermi level is responsible for non-monotonic variation of ultrafast demagnetization time (τM) with x with a maximum at x = 0.4. Furthermore, Gilbert damping constant exhibits an inverse relationship with τM due to the dominance of inter-band scattering mechanism. This establishes a unified mechanism of ultrafast spin dynamics based on Fermi level position.
Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co$_2$MnZ where Z a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they present. Using state-of-the-art electronic structure calculations we show that when Mn atoms migrate to sites occupied in the perfect alloys by Co, these Mn atoms have spin moments antiparallel to the other transition metal atoms. The ferrimagnetic compounds, which result from this procedure, keep the half-metallic character of the parent compounds and the …
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…
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…
Heusler compounds offer potential as spintronic devices due to their spin-polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin-polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin-polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler ($L$2$_{1}$) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (…
I report systematic first-principle calculations of the quaternary Heusler alloys like Co$_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 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…
We expand our study on the full-Heusler compounds [I. Galanakis \textit{et al.}, Appl. Phys. Lett. \textbf{89}, 042502 (2006)] to cover also the case of doping and disorder in the case of Co$_2$MnAl and Co$_2$MnGa half-metallic Heusler alloys. These alloys present a region of very small minority density of states instead of a real gap. Electronic structure calculations reveal that doping with Fe and Cr in the case of Co$_2$MnAl retains the half-metallicity contrary to the Co$_2$MnGa compound. Cr impurities present an unusual behavior and the spin moment of the Cr impurity scales almost linearl…
Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application in spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, and strong control on electronic density of states at Fermi level. In this work, we investigate the effect of {substitutional doping and disorder} on the half-metallicity, phase stability, and magnetism of Heusler alloys using density functional the…
We study the interatomic exchange interactions and Curie temperatures in half-metallic semi Heusler compounds NiCrZ (Z=P, Se, Te) and NiVAs. The study is performed within the framework of density functional theory. The calculation of exchange parameters is based on the frozen-magnon approach. It is shown that the exchange interactions in NiCrZ vary strongly depending on the Z constituent. The Curie temperature, Tc, is calculated within the mean field and random phase approximations. The difference between two estimations is related to the properties of the exchange interactions. The predicted …
Heusler alloys are widely studied due to their interesting structural and magnetic properties, like magnetic memory shape ability, coupled magneto-structural phase transitions and half-metallicity; ruled, for many cases, by the valence electrons number ($N_v$). The present work focuses on the magnetocaloric potentials of half-metals, exploring the effect of $N_v$ on the magnetic entropy change, preserving half-metallicity. The test bench is the Si-rich side of the half-metallic series Fe$_2$MnSi$_{1-x}$Ga$_x$. From the obtained experimental results it was possible to obtain $|ΔS|_{max}=ΔH^{0.8…
Half-Heusler compounds with 18 valence electrons per unit cell are well-known non-magnetic semiconductors. Employing first-principles electronic band structure calculations, we study the interface properties of the half-Heusler heterojunctions based on FeVSb, CoTiSb, CoVSn, and NiTiSn compounds, which belong to this category of materials. Our results show that several of these heterojunction interfaces become not only metallic but also magnetic. The emergence of spin-polarization is accompanied by the formation of two-dimensional electron gas (2DEG) or hole gas (2DHG) at the interface. We qual…
Using a state-of-the-art full-potential electronic structure method within the local spin density approximation, we study the electronic and magnetic structure of Mn$_2$V-based full Heusler alloys: Mn$_2$VZ (Z=Al, Ga, In, Si, Ge, and Sn). We show that small expansion of the calculated theoretical equilibrium lattice constants restores the half-metallic ferrimagnetism in these compounds. Moreover a small degree of disorder between the V and Z atoms, although iduces some states within the gap, it preserves the Slater-Pauling behaviour of the spin magnetic moments and the alloys keep a high degre…
Half-metallic antiferromagnets are the ideal materials for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Starting from the Mn$_2$VAl and Mn$_2$VSi alloys we substitute Co or Fe for Mn and we show by means of first-principle electronic structure calculations that the resulting compounds are ferrimagnets. When the total number of valence electrons reaches the magic number of 24 the Fe-doped compounds are semi-metals and thus non-magnetic while the Co-doped ones show the desirable half-metallic antiferromagnetic character. The comp…
Magnetic lanthanide half-Heuslers ($R$PtBi; $R$ being the lanthanide) represent an attractive subgroup of the Heusler family and have been identified as ideal candidates for time reversal symmetry breaking topological Weyl semimetals. In this paper, we present the detailed analysis of the magnetotransport properties of frustrated antiferromagnet TbPtBi. This material shows large, non-saturating magnetoresistance (MR) with unusual magnetic field dependence. The MR of TbPtBi is significantly anisotropic with respect to the magnetic field, applied along different crystallographic directions and i…
We report a systematic investigation on the magnetization relaxation properties of iron-based half-metallic Heusler alloy Fe$_{2}$Cr$_{1-x}$Co_${x}$Si (FCCS) thin films using broadband angular-resolved ferromagnetic resonance. Band structure engineering through Co doping (x) demonstrated by first-principles calculations is shown to tune the intrinsic magnetic damping over an order of magnitude, namely 0.01-0.0008. Notably, the intrinsic damping constants for samples with high Co concentration are among the lowest reported for Heusler alloys and even comparable to magnetic insulator yttrium iro…
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.
The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo simulations. The electronic structure is analyzed using the plane wave code Quantum Espresso and magnetic exchange interactions are determined using the KKR method. From the magnetic exchange interactions the Curie temperature is obtained via Monte Carlo simulations. In addition, electronic transport properties of the trilayer systems consisting of two semi-infinite…
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…
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…
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…
We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic properties of the half-metallic (HM) semi-Heusler alloys Co$_{1-x}$Cu$_{x}$MnSb and Ni$_{1-x}$Cu$_{x}$MnSb ($0 \leq x \leq 1$) using first-principles calculations. We determine the magnetic phase diagram of both systems at zero temperature and obtain a phase transition from a ferromagnetic to an antiferromagnetic state. For low Cu concentrations the ferromagnetic RKKY-like exchange mechanism is dominating, while the antiferromagnetic superexchange coupling becomes important for larger Cu content leading to the observed m…
This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties of the compounds are studied within the framework of Density Functional Theory (DFT) by using the Quantum Espresso package. The thermodynamic, mechanical, and dynamical stability of the compounds is established through the comprehensive study of different mechanical parameters and phonon dispersion curves. The meticulous study of elastic parameters such as bulk, Young's, shear moduli, etc. is done to understand different mechanical propert…
The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with the magnetic moment of 1 $μ_B$ per formula unit at equilibrium lattice constant. The magnetic moment mainly originates from the strong spin-polarization of $p$ electrons of Si atom and partial involvement of $d$ electrons of K atom. The half-metallic gap is 0.105 eV. The robustness of half-metallic against the lattice constants for SiKMg is also calculated. CKMg alloy…
Heusler alloys with Mn and Co have been found to exhibit interesting electronic and magnetic properties. Mn$_2$CoAl is well known SGS compound while Mn$_2$CoGa has weak half metallic character. By using plane wave pseudo-potential method, we studied the effect of Fe and Cr doping on half-metalicity and magnetism of these compounds. The doping destroys the SGS nature of Mn$_2$CoAl while the small-scale doping enhance the half-metallicity of Mn$_2$CoGa making it perfect half-metal. In case of Mn$_2$CoAl, the doping decrease the band gap while increase in band width is noticed for Mn$_2$CoGa. The…
We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula X$_2$YZ where (X = Sc, Ti, V, Cr or Mn), (Z = Al, Si or As) and the Y ranges from Ti to Zn. Several of these alloys are identified to be half-metallic magnets. We show that the appearance of half-metallicity is associated in all cases to a Slater-Pauling behavior of the total spin-magnetic moment. There are three different variants of this rule for the inverse Heusler alloys depending on the chemical type of the constituent transition-metal atoms. Simple arguments regarding the …
Though Weyl fermions have recently been observed in several materials with broken inversion symmetry, there are very few examples of such systems with broken time reversal symmetry. Various Co$_{2}$-based half-metallic ferromagnetic Heusler compounds are lately predicted to host Weyl type excitations in their band structure. These magnetic Heusler compounds with broken time reversal symmetry are expected to show a large momentum space Berry curvature, which introduces several exotic magneto-transport properties. In this report, we present systematic analysis of experimental results on anomalou…
This work reports on the band structure and magneto-transport investigations of the inverse Heusler compound Fe2CoSi. The first-principles calculations reveal that Fe2CoSi has a very peculiar band structure with a conducting property in the majority spin channel and a nearly zero bandgap in the minority spin channel. The synthesized Fe2CoSi sample shows a high-ordered inverse Heusler structure with a magnetic moment of 4.88 μB at 5 K and a high Curie temperature of 1038 K. With increasing temperature, a crossover from positive to negative magnetoresistance (MR) is observed. Complemented with t…
By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co$_2$MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the ferromagnetic phases of the compounds Co$_2$TiSi, Co$_2$VSi and Co$_2$CrSi to be half-metals. Of particular interest is Co$_2$CrSi because of its high density of majority spin states at Fermi energy in combination with a reasonably high estimated Curie temperature of 747K. The compounds Co$_2$TiSi and Co$_2$VSi are thermodynamically stable, whereas Co$_2$Cr…
Single-crystal Heusler atomic-scale superlattices that have been predicted to exhibit perpendicular magnetic anisotropy and half-metallicity have been successfully grown by molecular beam epitaxy. Superlattices consisting of full-Heusler Co$_2$MnAl and Fe$_2$MnAl with one to three unit cell periodicity were grown on GaAs (001), MgO (001), and Cr (001)/MgO (001). Electron energy loss spectroscopy maps confirmed clearly segregated epitaxial Heusler layers with high cobalt or high iron concentrations for samples grown near room temperature on GaAs (001). Superlattice structures grown with an exce…
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. The ferromagnetic ordered Hg2CuTi-type crystal structure is energetically favorable and the optimized lattice parameter is 6.76 A. The total magnetic moment calculated is 3 uB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by 5 %.
Spin caloritronics studies the interplay between charge-, heat- and spin-currents, which are initiated by temperature gradients in magnetic nanostructures. A plethora of new phenomena has been discovered that promises, e.g., to make wasted heat in electronic devices useable or to provide new read-out mechanisms for information. However, only few materials have been studied so far with Seebeck voltages of only some μV, which hampers applications. Here, we demonstrate that half-metallic Heusler compounds are hot candidates for enhancing spin-dependent thermoelectric effects. This becomes evident…
We present the rational design scheme intended to provide the stable high spin-polarization at the interfaces of the magneto-resistive 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-principal calculations verify that interface remains half-metallic if the nearest interface layers effectively form a stable Heusler material with the properties intermediate between the surrounding bulk parts. This leads to a simple rul…
Tuning of anomalous magnetotransport properties in half-Heusler topological semimetal GdPtBi
Institute of Low Temperature and Structure Research, Polish Academy of Sciences（波兰科学院低温结构研究所）；Laboratoire des Solides Irradiés, École Polytechnique（巴黎综合理工学院辐照固体实验室）；Institute of Nuclear Physics, Polish Academy of Sciences（波兰科学院核物理研究所）
In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe$_{2}$YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu$_{2}$MnAl type structure is energetically more stable than the Hg$_{2}$CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3$μ_\text{B}$ and 0$μ_\text{B}$ at the equilibrium lattice constant for Fe$_{2}$MnSn …
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…
