A First-principles Study on Half-metallicity of LiCrSb/InSb Hybrid System

Abstract

It was recently predicted that alkali-metal-based half-Heusler compounds have robust half-metallicity with wide band gaps (1.60-2.38 eV), and the half-metallicity is retained at surface and under severe strain. In this study, we investigate the half-metallicity and electronic structure of the LiCrSb/InSb hybrid system to reveal real applicability of an alkali-metal-based half-Heusler compound to spintronics using first-principles calculations. Half-metallicity at the interface is well retained, and a proximate effect opens a gap in the minority spin band of the InSb layer with band gaps of 0.55-0.65 eV. The whole LiCrSb/InSb hybrid system prefers magnetization parallel to the plane.