First principle study of structural, electronic and magnetic properties of layer-structured MnSb

Manganese antimonide (MnSb) as a half-metallic ferromagnets can be used as a spin injector in semiconductor to develop spintronic devices. We performed ab initio total-energy calculations and geometry optimizations within Density Functional Theory (DFT) using the generalized gradient approximation (GGA) Perdew–Burke–Ernzerhof (PBE) functional and the projected augmented wave (PAW) method to investigate the structural, electronic, and bonding properties of layer-structured MnSb. We found a metallic density of states (DOS) in one spin channel (majority spin) and a band energy gap at the Fermi level in another (minority spin), which presents MnSb to have a half metallic character. Furthermore, atom projected band structure was used to investigate the electronic contributions from Mn and Sb atoms