Half-metallic ferromagnetism in wurtzite ScM (M=C, Si, Ge, and Sn): Ab initio calculations

Abstract

Using the full potential linearized augment plane wave method with the modified Becke and Johnson (mBJ) potential, the half-metallicity and electronic structure for the wurtzite ScM (M = C, Si, Ge, and Sn) compounds are investigated. The ScM series compounds are found to be excellent half-metallic ferromagnets (HMFs) with large half-metallic gaps (0.76–0.33 eV). The magnetic moments are 2.00 μB per cell, and p-d hybridization mechanism plays crucial role in forming the half-metallic ferromagnetism. The ferromagnetic ground states, larger half metallic gaps, the robust half-metallicity with respect to the lattice compression, negative cohesive energy, and heat of formation indicate ScM compounds would be promising HMFs.