$Ab$ $Initio$ Study of Magnetic Tunnel Junctions Based on Half-Metallic and Spin-Gapless Semiconducting Heusler Compounds: Reconfigurable Diode and Inverse Tunnel-Magnetoresistance Effect
Magnetic tunnel junctions (MTJs) have attracted strong research interest within the last decades due to their potential use as nonvolatile memory such as MRAM as well as for magnetic logic applications. Half-metallic magnets (HMMs) have been suggested as ideal electrode materials for MTJs to achieve an extremely large tunnel-magnetoresistance (TMR) effect. Despite their high TMR ratios, MTJs based on HMMs do not exhibit current rectification, i.e., a diode effect, which was achieved in a magnetic tunnel junction concept based on HMMs and type-II spin-gapless semiconductors (SGSs). The proposed concept has recently been experimentally demonstrated using Heusler compounds. In the present work, we investigate from first-principles MTJs based on type-II SGS and HMM quaternary Heusler compounds FeVTaAl, FeVTiSi, MnVTiAl, and CoVTiSb. Our $ab$ $initio$ quantum transport calculations based on a nonequilibrium Green's function method have demonstrated that the MTJs under consideration exhibit current rectification with relatively high on:off ratios. We show that, in contrast to conventional semiconductor diodes, the rectification bias voltage window (or breakdown voltage) of the MTJs is limited by the spin gap of the HMM and SGS Heusler compounds. A unique feature of the present MTJs is that the diode effect can be configured dynamically, i.e., depending on the relative orientation of the magnetization of the electrodes, the MTJ allows the electrical current to pass either in one or the other direction, which leads to an inverse TMR effect. The combination of nonvolatility, reconfigurable diode functionality, tunable rectification voltage window, and high Curie temperature of the electrode materials makes the proposed MTJs very promising for room-temperature spintronic applications and opens ways to magnetic memory and logic concepts as well as logic-in-memory computing.
Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compounds, designed and discovered by means of high-throughput \textit{ab initio} calculations based on the 18-electron rule. The 99 new semiconductors reported here adopt the ordered quaternary Heusler structure with the prototype of LiMgSnPd (F$\bar{\mathbf{4}}$3m, No.\,216) and contain 18 valence electrons per formula unit. They are realized by filling the void in the half Heusler structure with a small and electroposi…
The semiconducting half Heusler compound YPtSb was predicted theoretically to be capable of changing into topological insulator under proper strain. In this work, p type semiconducting half-Heusler YPtSb thin films were prepared by magnetron co-sputtering method from a specially designed target for the first time. Textured structure with (111) plane paralleling with (001) of MgO substrate was observed when YPtSb thin films were grown on MgO (100) substrate at 600°C.Electrical measurements show that the resistivity of YPtSb films decreases with increasing temperature, indicating a semiconductor…
Using first-principles calculations, we investigate the band structures of a series of quaternary LiMgPdSn-type Heusler compounds. Our calculation results show that five compounds CoFeMnSi, CoFeCrAl, CoMnCrSi, CoFeVSi and FeMnCrSb possess unique electronic structures characterized by a half-metallic gap in one spin direction while a zero-width gap in the other spin direction showing spin gapless semiconducting behavior. We further analysis the electronic and magnetic properties of all quaternary Heusler alloys involved, and reveal a semi-empirical general rule (total valence electrons number b…
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…
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…
Single-phase films of the full Heusler compound Fe2TiSi have been prepared by magnetron sputtering. The compound is found to be a semiconductor with a gap of 0.4eV. The electrical resistivity has a logarithmic temperature dependence up to room temperature due to Kondo scattering of a dilute free electron gas off superparamagnetic impurities. The origin of the electron gas is extrinsic due to disorder or off-stoichiometry. Density functional theory calculations of the electronic structure are in excellent agreement with electron energy loss, optical, and x-ray absorption experiments. Fe2TiSi ma…
Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic/magnetoelectronic devices. The spin-gapless semiconductors are a special case. They possess a zero or almost-zero energy gap in one of the two spin channels. We employ the $GW$ approximation, which allows an elaborate treatment of the electronic correlations, to simulate the electronic band structure of these materials. Our results suggest that in most cases the use of $GW$ self energy instead of the usual density functionals…
We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a general rule and results are materials specific. The six compounds identified show semiconducting behavior concerning the spin-down band structure and in the spin-up band structure the valence and conduction bands touch each other leading to 100% spin-polarized carriers. Moreover these six compounds should exhibit also high Curie temperatures and thus are suitab…
A brief survey of experimental and theoretical studies of half-metallic ferromagnets (HMFs) and spin gapless semiconductors is given, the possible candidates being the X$_2$YZ (X = Mn, Fe, Co; Y = Ti, V, Cr, Mn, Fe, Co, Ni; Z = Al, Si, Ga, Ge, In, Sn, Sb) Heusler alloys. The data on the electrical resistivity, normal and anomalous Hall Effect, and magnetic properties are presented. It is shown that the Co$_2$FeZ alloys demonstrate properties of conventional ferromagnets, the HMF properties being also manifested at the variation of the Z-component. The Fe$_2$YAl and Mn$_2$YAl alloys show at the…
Employing $ab$ $intito$ electronic structure calculations, we have investigated electronic and magnetic properties of the Zr-based quanternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z=In and Ga). Our $ab$ $intito$ calculation results show that all the alloys are (or nearly) spin-gapless semiconductors. All the alloys have large band gaps, indicating the stability of them at room temperature. The Slater-Pauling behaviours of these alloys are discussed as well. The values of Curie temperature of all the alloys are estimated. And it is found that the values of the Curie …
Spin gapless semiconductors exhibit a finite band gap for one spin channel and closed gap for other spin channel, emerged as a new state of magnetic materials with a great potential for spintronic applications. The first experimental evidence for the spin gapless semiconducting behavior was observed in an inverse Heusler compound Mn2CoAl. Here, we report a detailed investigation of the crystal structure and anomalous Hall effect in the Mn2CoAl using experimental and theoretical studies. The analysis of the high-resolution synchrotron x-ray diffraction data shows anti-site disorder between Mn a…
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 Ohmic spin diode (OSD) is a recent concept in spintronics, which is based on half-metallic magnets (HMMs) and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform to realize the OSD for room temperature applications as these materials possess very high Curie temperatures as well as half-metallic and spin-gapless semiconducting behavior within the same family. Using state-of-the-art first-principles calculations combined with the non-equilibrium Green's function method we design four different OSDs based on half-metallic and spin-gapless semiconducting qu…
Recent studies have reported an interesting class of semiconductor materials that bridge the gap between semiconductors and halfmetallic ferromagnets. These materials, called spin gapless semiconductors, exhibit a bandgap in one of the spin channels and a zero bandgap in the other and thus allow for tunable spin transport. Here, a theoretical and experimental study of the spin gapless Heusler compound Mn2CoAl is presented. It turns out that Mn2CoAl is a very peculiar ferrimagnetic semiconductor with a magnetic moment of 2 μB and a high Curie temperature of 720 K. Below 300 K, the compound exhi…
Half-Heusler YPtSb thin films were fabricated by magnetron co-sputtering method on MgO-buffered SiO2/Si(001) substrates. X-ray diffraction pattern and Energy dispersive X-ray spectroscopy confirmed the high-quality growth and stoichiometry. The temperature dependence of the resistivity shows a semiconducting-type behavior down to low temperature. The Hall mobility was determined to be 450 cm2/Vs at 300K, which is much higher than the bulk value (300 cm2/Vs). In-plane magnetoresistance (MR) measurements with fields applied along and perpendicular to the current direction show opposite MR signs,…
A review of theoretical and experimental studies of the electronic structure, electronic and magnetic properties of various systems of Heusler alloys in the states of a half-metallic ferromagnet, a spin gapless semiconductor, and a topological semimetal is presented. These substances have unusual, highly sensitive to external influences, magnetic and electronic characteristics, which is associated with the presence of energy gaps and exotic excitations in them. The features of the behavior and evolution of the electronic structure and properties in each of these states, as well as during the t…
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…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the quasi-particle band structure of a number of such compounds being almost gapless semiconductors. We find that in contrast to the \textit{sp}-electron based semiconductors such as Si and GaAs, in these systems the many-body corrections have a minimal effect on the electronic band structure and the energy band gap increases by less than 0.2~eV, which makes the star…
Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX 0 YZ (X, X 0 , and Y are transition metal elements without Tc, and Z is one of B, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Sb, and Bi). Following the empirical rule, we focused on compounds with 21, 26, or 28 valence electrons, resulting in 12, 000 possible chemical compositions. After systematically evaluating the thermodynamic, mechanical, and dynamical stabilities, we successfully identified 70 stable SGSs, confirmed by explicit …
The crystal structure, electronic and magnetic properties of the new full-Heusler compounds Zr2MnZ (Z=Al, Ga, In), were studied within the Density Functional Theory (DFT) framework. The materials exhibit unique properties that connect the spin gapless semiconducting character with the completely compensated ferrimagnetism. In magnetic configurations, Zr2MnZ (Z=Al, Ga, In) crystallize in inverse Heusler structure, are stable against decomposition and have zero magnetic moment per formula unit properties, in agreement with Slater-Pauling rule. The Zr2MnAl compound presents spin gapless semicondu…
First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
Spin gapless semiconductors (SGS) form a new class of magnetic semiconductors, which has a band gap for one spin sub band and zero band gap for the other, and thus are useful for tunable spin transport based applications. In this paper, we report the first experimental evidence for spin gapless semiconducting behavior in CoFeMnSi Heusler alloy. Such a behavior is also confirmed by first principles band structure calculations. The most stable configuration obtained by the theoretical calculation is verified by experiment. The alloy is found to crystallize in the cubic Heusler structure (LiMgPdS…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional method in the framework of tight-binding linearized muffin tin orbital method(TB-LMTO) and supercell approach. Our calculations indicate that some of these compounds are not only ferromagnetic but also half-metallic and may be useful for spintronics applications. The electronic structure of the doped systems is analyzed with the aid of a simple model where we…
Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic structure of the half-Heusler compound FeVSb, a band insulator with filled shell configuration of 18 valence electrons per formula unit ($s^2 p^6 d^{10}$). Angle-resolved photoemission spectroscopy (ARPES) reveals a mass renormalization of $m^{*}/m_{bare}= 1.4$, where $m^{*}$ is the measured effective mass and $m_{bare}$ is the mass from density functional theory …
Despite a plethora of materials suggested for spintronic applications, a new class of materials has emerged, namely spin gapless semiconductors (SGS), that offers potentially more advantageous properties than existing ones. These magnetic semiconductors exhibit a finite band gap for one spin channel and a closed gap for the other. Here, supported by the first-principles, electronic-structure calculations, we report the first experimental evidence of SGS behavior in equiatomic quaternary CoFeCrGa, having a cubic Heusler (L21) structure but exhibiting chemical disorder (DO3 structure). CoFeCrGa …
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 ($X_2YZ$, $X$=Ca, Sr, and Ba; $Y$= Au and Hg; $Z$=Sn, Pb, As, Sb, and Bi) through high-throughput $ab-initio…
Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless semiconductor (SGS) compounds Mn$_2$CoAl, Ti$_2$MnAl, Cr$_2$ZnSi, Ti$_2$CoSi and Ti$_2$VAs. 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, $T_\mathr…
We report here the electrical transport and magnetic properties of the newly synthesized quaternary Heusler compound CoFeTiSn and CoFeVGa. We observe a striking change in the electronic transport properties of CoFeTiSn as the system undergoes the paramagnetic to ferromagnetic transition. While the sample shows an activated semiconducting behaviour in the paramagnetic phase, it turns abruptly to a metallic phase with the onset of ferromagnetic transition. We have compared the system with other Hesuler compounds showing similar anomaly in transport, and it appears that CoFeTiSn has much similari…
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li$^+$[AlSi]$^-$) or semiconducting 18-electron compounds such as TiCoSb (formulated Ti$^{4+}$[CoSb]$^{4-}$). The basis for this is that [AlSi]$^-$ (with the same electron count as Si$_2$) and [CoSb]$^{4-}$ (the same electron count as GaSb), are both structurally and electronically, zinc-blende semicond…
Indian Institute of Technology Palakkad（印度理工学院帕拉卡德分校）；Indian Institute of Technology Bombay（印度理工学院孟买分校）；Indian Institute of Technology Kharagpur（印度理工学院卡拉格普尔分校）；Central University of Haryana（哈里亚纳邦中央大学）；Indian Institute of Science Education and Research, Thiruvananthapuram（印度科学教育与研究机构，特鲁万得琅校区）；UGC-DAE Consortium for Scientific Research（UGC-DAE科学研究联盟）；Bhabha Atomic Research Centre（巴哈原子研究中心）；Homi Bhabha National Institute（霍米·巴巴国立研究所）
In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semi-classical Boltzmann transport theory. Our band structure calculations show that Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has semiconducting behavior with indirect band gap value of 0.98 eV which follow the empirical rule of 18…
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, ZrNi$_2$Sn. Recently Makogo et al. [J. Am. Chem. Soc. 133, 18843 (2011)] 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 …
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…
Composite quantum compounds (CQC) are classic example of quantum materials which host more than one apparently distinct quantum phenomenon in physics. Magnetism, topological superconductivity, Rashba physics etc. are few such quantum phenomenon which are ubiquitously observed in several functional materials and can co-exist in CQCs. In this letter, we use {\it ab-initio} calculations to predict the co-existence of two incompatible phenomena, namely topologically non-trivial Weyl semimetal and spin gapless semiconducting (SGS) behavior, in a single crystalline system. SGS belong to a special cl…
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…
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 …
Recently, theorists have predicted many materials with a low magnetic moment and large spin-polarization for spintronic applications. These compounds are predicted to form in the inverse Heusler structure, however, many of these compounds have been found to phase segregate. In this study, ordered Cr2CoGa thin films were synthesized without phase segregation using molecular beam epitaxy. The present as-grown films exhibit a low magnetic moment from antiferromagnetically coupled Cr and Co atoms as measured with SQUID magnetometry and soft X-ray magnetic circular dichroism. Electrical measurement…
Heusler compounds are widely studied due to their variety of magnetic properties making them ideal candidates for spintronic and magnetoelectronic applications. V$_3$Al in its metastable D0$_3$-type Heusler structure is a prototype for a rare antiferromagnetic gapless behavior. We provide an extensive study on the electronic and magnetic properties of V$_3$Al, V$_3$Ga and V$_3$In compounds based on state-of-the-art electronic structure calculations. We show that the ground state for all three is a G-type itinerant antiferromagnetic gapless semiconductor. The large antiferromagnetic exchange in…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni, $Z=$ Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a "Slater-Pauling density of states" with a gap or pseudogap at three states per atom below the gap in at least one spin channel is a common feature in half-Heusler compounds. We find that the presence of such a gap at the Fermi energy in one or both spin channels contributes greatly to the stability of a ha…
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.
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…
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…
We report results of magnetization, zero field resistivity and magnetoresistance measurements in ferromagnetic Heusler alloy Co$_2$TiSn. There is a striking change in the character of electron transport as the system undergoes the paramagnetic to ferromagnetic transition. In the paramagnetic state the nature of the electron transport is like that of a semiconductor and this changes abruptly to metallic behaviour at the onset of ferromagnetic ordering. Application of external magnetic field tends to suppress this semiconducting like transport leading to a negative magnetoresistance which reache…
Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was predicted based on electronic structure calculations: the topological insulator. In topological insulators, the metallic surface states are protected from impurity backscattering due to spin-momentum locking. This opens up new perspectives in engineering multifunctional materials. In this article, we introduce half Heusler materials from the crystallographic and…
We report the structural, magnetic and transport properties of polycrystalline CrVTiAl alloy along with first principles calculations. It crystallizes in the LiMgPdSn type structure with lattice parameter 6.14 Å at room temperature. Absence of (111) peak along with the presence of a weak (200) peak indicates the antisite disorder of Al with Cr and V atoms. The magnetization measurements reveal a ferrimagnetic transition near 710 K and a coercive field of 100 Oe at 3 K. Very low moment and coercive field indicate fully compensated ferrimagnetism in the alloy. Temperature coefficient of resistiv…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of such materials is based on the first-principles study of a large materials family, the perovskite oxides being the prototypical case. Specifically, first-principles calculations of structure and properties are used to explore the microscopic origins of the functional properties of interest and to search a large space of equilibrium and metastable phases to iden…
As the bulk single-crystal MoN2/ReN2 with a layered structure was successfully synthesized in experiment, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth-metal (Rem) elements and propose seven stable Rem dinitride monolayers with a 1T structure, namely 1T-RemN2. These monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC) effect, the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN2 monolayer shows an isotropic magnetic anisotropy e…
We report on the high-temperature (350 K <T< 1000 K) thermoelectric properties of the ternary compounds LuNiSb (cubic) and LuNiSn (orthorhombic) and a composite material (LuNiSb)$_{0.5}$(LuNiSn)$_{0.5}$. The electrical conductivity in LuNiSn is metallic, while it is semiconducting-like in LuNiSb. The Seebeck coefficient reaches -5.5 $μ$V/K at 700 K for the former compound and 66 $μ$V/K at 607 K for the latter one. The composite sample (LuNiSb)$_{0.5}$(LuNiSn)$_{0.5}$ constructed from orthorhombic matrix with cubic inclusions combines the electrical conductivity of LuNiSn with the thermoelectri…
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…
The review considers various groups of Heusler compounds, which can have the properties of a semiconductor, a half-metallic ferromagnet, a spin gapless semiconductor, a topological semimetal, and a noncollinear antiferromagnet. In these Heusler compounds, "conventional" from the point of view of the crystal structure, unusual kinetic and magnetic properties can be observed, which are caused by the features of their electronic structure (e.g., presence of an energy gap for one spin projection) and magnetic state (e.g., strong ferromagnetism, compensated ferrimagnetism, etc.). Their magnetic and…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave pseudopotential method within the framework of density functional theory (DFT), we investigate 25 Quaternary Heusler compounds for their electronic, magnetic, and mechanical properties. The Open Quantum Materials Database (OQMD) is used to screen a large number of compounds to narrow down the possible synthesizable materials. The convex-hull distance and elastic c…
The quaternary Heusler compound NiFeTiSn can be considered to be derived from the exotic pseudogap-compound Fe2TiSn by the replacement of one Fe atom by Ni. In contrast to Fe2TiSn, which shows a disorder-induced ferromagnetic phase, the ground state of NiFeTiSn is antiferromagnetic with the signature of spin canting. Interestingly, NiFeTiSn shows a Griffiths-like phase characterized by isolated ferromagnetic clusters before attaining the antiferromagnetic state. The Griffiths-like phase is possibly associated with the antisite disorder between Fe and Ti sites as evident from our powder X-ray d…
We have performed a comprehensive set of first principles calculations to study the structural, elastic, electronic, magnetic and transport properties of new quaternary Heusler compounds CoZrMnX (X =Al, Ga, Ge, In). The results showed that all the quaternary Heusler compounds were stable in Type(I) structure. CoZrMnX are elastically stable and relatively hard materials. CoZrMnAl, CoZrMnGa, and CoZrMnIn are found to be ductile and CoZrMnGe is brittle in nature. The calculated Debye temperatures of all compounds are relatively high. The electronic structure calculations reveal that CoZrMnAl is n…
