Effect of Atomic Substitutions on the Electronic Structure of Pt1 – xNixMnSb Alloys (x = 0.0–1.0)

Abstract

Using zone calculations in the FLAPW (the full-potential linearized augmented-plane-waves) model, the information on the energy, charge, and spin characteristics of Pt1-xNixMnSb alloys (x = 0.0÷1.0) is obtained. It is established that, with an increase in the concentration of nickel atoms in Pt1-xNixMnSb alloys, the interatomic space density of electrons decreases, covalent bonds weaken, and the cohesive energies of the alloys decrease. The dominant contributions to the formation of magnetic moments in Pt1-xNixMnSb alloys are made by 3d electrons of manganese atoms. In alloys with x ≥ 0.50, the complete polarization of Fermi electrons is registered, which converts these alloys to a half-metallic state.