Computational Investigation of Half-Heusler Compounds for Spintronics Applications

Abstract

We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\text{XYZ}$ 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 half-Heusler compound. We calculate the formation energy of each compound and systematically investigate its stability against all other phases in the Open Quantum Materials Database (OQMD). We represent the thermodynamic phase stability of each compound as its distance from the convex hull of stable phases in the respective chemical space and show that the hull distance of a compound is a good measure of the likelihood of its experimental synthesis. We identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals with negative formation energy, that follow the Slater-Pauling rule of three electrons per atom. Our calculations predict new thermodynamically stable semiconducting phases NiScAs, RhTiP, and RuVAs, which merit further experimental exploration. Further, two interesting zero-moment half-metals, CrMnAs and MnCrAs, are calculated to have negative formation energy. In addition, our calculations predict a number of new, hitherto unreported, semiconducting (e.g., CoVGe, FeVAs), half-metallic (e.g., RhVSb), near half-metallic (e.g., CoFeSb, CoVP) half-Heusler compounds to lie close to the respective convex hull of stable phases, and thus may be experimentally realized under suitable synthesis conditions, resulting in potential candidates for various spintronics applications.

arXiv comment27 pages, 19 figures

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• Half-Heusler Compounds: Promising Materials For Mid-To-High Temperature Thermoelectric Conversion
• Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
• Half-metallicity versus Symmetry in Pt, Ni and Co-based Half Heusler Alloys: A First-principles Calculation
• First-principles study on thermoelectric properties of half-Heusler compounds CoMSb(M=Sc, Ti, V, Cr, and Mn)
• Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study
• Half-metallic compositional ranges for selected Heusler alloys
• Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
• A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds
• Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X $=$ Fe, Ni, and Co) half-Heusler compounds
• Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler Alloy: GGA and GGA+U approach
• Band structure tuning of Heusler compounds revisited: Spin- and momentum-resolved electronic structure analysis of compounds with different band filling
• Effect of doping on SGS and weak half-metallic properties of inverse Heusler Alloys
• Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors
• Exploring the high-pressure materials genome
• From materials to systems: a multiscale analysis of nanomagnetic switching
• First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys
• First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound
• Spin- and time-resolved photoelectron spectroscopy and diffraction studies using time-of-flight momentum microscopes
• Growth, electrical, structural, and magnetic properties of half-Heusler CoTi${}_{1-x}$Fe${}_x$Sb
• Optimization of criteria for an efficient screening of new thermoelectric compounds: the TiNiSi structure type as a case-study
• A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications
• First-principles prediction of energy band gaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation
• Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors
• Computational search for ultrasmall and fast skyrmions in the Inverse Heusler family
• Insulating Half-Heusler TmPdSb with Unusual Band Order and Metallic Surface States
• Spin gapped metals: A novel class of materials for multifunctional spintronic devices
• Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds
• Boron cage effects on Nd-Fe-B crystal structure's stability
• Spin and current transport in the robust half-metallic magnet $c$-CoFeGe
• Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones
• An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity
• Spin-orbit torques in strained PtMnSb from first principles
• Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ
• Inducing half metallicity with alloying in Heusler Compound CoFeMnSb
• Low magnetic moment and unconventional magneto-transport in half-Heusler alloy CoVGe