Abstract
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.
Highlights
Half-Heusler compounds (HHE) is a family of compounds possessing broad and enchanting qualities and applications
Our result showed that hexagonal phase is the stable phase at high pressure while the HHE phase is the more stable at ambient pressure
Our result show that Type-3 is the HHE structural ground state with ferromagnetic configuration
Summary
Half-Heusler compounds (HHE) is a family of compounds possessing broad and enchanting qualities and applications. They have a cubic Clb crystal structure in the space group F4 ́ 3m which is a three inter-penetrating face-centered-cubiclattices. There are three available atomic arrangements for the XYZ atoms often termed Type-1, Type-2 and Type-3. The atomic arrangements (respectively Wyckoff positions) are the following: Type-1 (4b (1/2, 1/2 , 1/2 ), 4c ( 1/4 , 1/4 , 1/4 ), 4a (0, 0, 0)); Type-2 (4b ( 1/2 , 1/2 , 1/2 ), 4a (0, 0, 0), 4c ( 1/4 , 1/4 , 1/4 )) and Type-3 (4c ( 1/4 , 1/4 , 1/4 ), 4b ( 1/2 , 1/2 , 1/2 ), 4a (0, 0, 0)). In the Clb structure, Y atoms constitute a rock-salt (NaCl)-like sublattice with the Z atoms while the X atoms on the other hand form a zinc-blende-like lattice with the Z atoms
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