Computational Investigation of Inverse-Heusler compounds for Spintronics Applications

Abstract

First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{X${}_2$YZ} are presented and discussed with a goal of identifying compounds of interest for spintronics. Compounds for which the number of electrons per atom for \textit{Y} exceed that for \textit{X} and for which \textit{X} is one of Sc, Ti, V, Cr, Mn, Fe, Co, Ni, or Cu; \textit{Y} is one of Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn; and \textit{Z} is one of Al, Ga, In, Si, Ge, Sn, P, As or Sb were considered. The formation energy per atom of each compound was calculated. By comparing our calculated formation energies to those calculated for phases in the Inorganic Crystal Structure Database (ICSD) of observed phases, we estimate that inverse-Heuslers with formation energies within 0.052 eV/atom of the calculated convex hull are reasonably likely to be synthesizable in equilibrium. The observed trends in the formation energy and relative structural stability as the \textit{X}, \textit{Y} and \textit{Z} elements vary are described. In addition to the Slater-Pauling gap after 12 states per formula unit in one of the spin channels, inverse-Heusler phases often have gaps after 9 states or 14 states. We describe the origin and occurrence of these gaps. We identify 14 inverse-Heusler semiconductors, 51 half-metals and 50 near half-metals with negative formation energy. In addition, our calculations predict 4 half-metals and 6 near half-metals 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 future spintronics applications.

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• Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: an ab initio study
• Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3$d$ and 4$d$ elements
• Effect of L21 and XA ordering on phase stability, half-metallicity and magnetism of Co2FeAl Heusler Alloy: GGA and GGA+U approach
• Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors
• A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications
• Computational search for ultrasmall and fast skyrmions in the Inverse Heusler family
• Al${}_2$MnCu: A magnetically ordered member of the Heusler alloy family despite having a valence electron count of 24