Electronic structure of α-MnS (alabandite): an ab initio study

Abstract The structural, electronic and magnetic properties of α-MnS are investigated using an ab initio periodic linear combination of atomic orbitals self-consistent field approach. The geometry is optimized and the electronic structure discussed in terms of charge and spin density maps, band structure and density of states. The relative stability of the antiferromagnetic AF 2 phase with respect to the ferromagnetic one is discussed as a function of the metal-metal distance.