Mechanical Stability, Electronic And Magnetic Properties Of Half- Heusler FeCrAs Alloy For Spintronics Application
Keywords:FeCrAs alloy, half-Heusler, half-metal, mechanical stability, density functional theory, elastic constant
The search for functional materials in spintronic devices has become a major component of material research in recent times. The structural, elastic, mechanical, electronic and magnetic properties of half-Heusler FeCrAs alloy (HHFCA) have been examined adopting spin-polarized density functional theory calculations. Our result shows that the hexagonal structure is the high pressure phase of the FeCrAs alloy while the half-Heusler structure is the more stable phase at ambient pressure. Also, the HHFCA is mechanically stable and exhibits half-metallic ferromagnetism besides an indirect band gap in the minority spin channel. The total magnetic moment in one formula unit of the alloy is 1.00 μB, in agreement with the Slater-Pauling rule and the bulk of the magnetic moment contributed by the Cr atoms. Furthermore, high Curie temperature of ~ 1000 K has been obtained for the HHFCA which suggests that it is a promising material for spintronic applications.
Copyright (c) 2021 Timothy Chibueze, Fabian Ezema, Abdulrafiu Raji
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