This study was to investigate theoretically the d°-d Half Heusler compound CrSbSr. We have adopted the first-principles full potential linearized augmented plane waves (FP-LAPW) method within GGA and mBJ-GGA potential. The calculated values of formation energy and elastic constants for the d∘-d HH CrSbSr compound support the thermodynamic and mechanical stability. To the best of our knowledge, there are no available data to compare our results. The calculated lattice parameter and magnetic moments are in good agreement with the available works for VSbSr compound. The electronic structure within the GGA scheme indicates that the d∘-d HH CrSbSr compound exhibits a spin gapless semiconductor behavior. This behavior was improved by using the mBJ-GGA potential, thus this compound can be a potential candidate for spintronic applications. We believe that our predictive results can be useful for future studies.
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.
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