Electronic Structure and Magnetic Properties of OsCrMnSb and IrCrMnSb from Ab Initio Calculations

Abstract

The structural, elastic, electronic and magnetic properties of quaternary OsCrMnSb and IrCrMnSb Heusler alloys are performed employing ab initio electronic structure calculations. It has been identified that the YI type is the most stable structure among the three configurations for both OsCrMnSb and IrCrMnSb alloys in the magnetic state. The calculated cubic elastic constants show that these alloys fulfill the mechanical stability criteria. The band structures and density of state calculations reveal the half-metallic (HM) behavior of these alloys with a direct gap, and the half-metallicity is rather originated from the Cr-d states. Results on magnetic properties suggest that OsCrMnSb and IrCrMnSb are HM antiferromagnets. However, the inclusion of spin–orbit coupling affects strongly the IrCrMnSb alloy, losing its HM nature.

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

“…By using the first-principle calculations, many recent studies regarding quaternary Heusler alloys have confirmed that these compounds exhibit HMF s behaviors with high spin polarizations and high Curie temperature T C , confirming their applications in spintronics devices [4][5][6][7][8][9][10][11][12][13].…”

“…By using the first‐principle calculations, many recent studies regarding quaternary Heusler alloys have confirmed that these compounds exhibit HMF s behaviors with high spin polarizations and high Curie temperature T C , confirming their applications in spintronics devices [4‐13]. The study of the electronic structures of CoRhMnZ (ZAl, Ga, Ge, and Si) compounds revealed that CoRhMnGe and CoRhMnSi show a HMF and their total magnetic moments follows the Slater–Pauling rule, which indicates the half metallicity and high spin polarization for both compounds [6].…”