Structural and electronic properties of half-Heusler alloys PtXBi (with X=Mn, Fe, Co and Ni) calculated from first principles

Abstract First principles calculations with spin polarization based on density functional theory have been performed on half-Heusler alloys PtXBi, with X=Mn, Fe, Co and Ni, in three different atomic configurations (i.e. α, β, and γ phases). For each configuration, their optimized lattice constants are determined. Electronic and magnetic properties are also investigated. The differences reflect the atomic arrangements of the three phases and varied transition metal elements X. Meanwhile, the possibility of having the integer magnetic moment for each phase is explored. PtMnBi in α phase show half-metallic (HM) properties when its lattice constant is reduced from −3.0% to −11.2% with magnetic moment consistent with the values given by the modified Slater–Pauling rule. Additionally, we examined the effects of the spin–orbit (S–O) interaction on half-metal PtMnBi by comparing the relative shifts of the valence bands and the indirect semiconducting gap with respect to the spin polarized results.