P-substitution effects on the electronic structure and thermal properties of the half-metallic half-Heusler NaCrBi compound

Abstract

Electronic, magnetic and thermal properties of the NaCrBi1−xPx (x = 0, 0.25, 0.5, 0.75 and 1) compounds have been comprehensively investigated using first principles calculations to examine the effect of substituting P atoms into the Bi positions. The lattice constant reduces according to the P-composition increases. Spin-polarized band structures indicate that all the studied materials are half-metallic possessing the metallic spin-up channel and semiconductor spin-dn channel. The absence of spin-dn electronic states at the Fermi level vicinities gives place to a perfect spin-polarization of 100%, suggesting the spintronic applicability of materials studied here. The magnetic properties of the ternaries NaCrBi and NaCrP follow the Slater-Pauling rule. In all cases, mainly the Cr-3d state exchange splitting produces the magnetism, which displays an antiparallel alignment with the Bi and P atoms. Finally, the thermal properties are calculated in a wide temperature range up to 900 K, and the effect of P-substitution is analyzed.