  The electronic band structures of orthorhombic (oP28) and monoclinic (mC28)
MnSb_2S_4 were investigated with ab initio calculations in the local spin
density approximation (LSDA) to the density functional theory (DFT). An
analysis of the electronic properties and of the chemical bonding is provided
using the augmented spherical wave (ASW) method considering nonmagnetic,
ferromagnetic, ferrimagnetic and antiferromagnetic model orderings. In
agreement with experimental results both modifications of MnSb_2S_4 are
predicted to be antiferromagnetic. While the experimental band gap is missed
for the monoclinic polymorph, the calculated band gap for orthorhombic
MnSb_2S_4 is close to the experimental one.

Materials Science