The electronic structure of the antiferromagnetic semiconductor MnSb_2S_4

Details The electronic structure of the antiferromagnetic semiconductor MnSb_2S_4 The electronic structure of the antiferromagnetic semiconductor MnSb_2S_4

2005-04-26

arxiv.org/abs/cond-mat/0504669v1

Phys. Rev. B 71, 235207 (2005) (9 pages)

Physics

Condensed Matter

Materials Science

21 pages, 7 figures

Scientific paper

10.1103/PhysRevB.71.235207

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.

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