The electronic structure of the antiferromagnetic semiconductor MnSb_2S_4

TL;DR

This study uses ab initio calculations to explore the electronic structures of orthorhombic and monoclinic MnSb_2S_4, revealing their antiferromagnetic nature and providing insights into their electronic properties and bonding.

Contribution

It is the first comprehensive ab initio analysis comparing the electronic structures of both polymorphs of MnSb_2S_4 with detailed magnetic ordering considerations.

Findings

Both modifications are predicted to be antiferromagnetic.

Calculated band gap for orthorhombic MnSb_2S_4 closely matches experimental data.

Monoclinic MnSb_2S_4's experimental band gap is not accurately reproduced.

Abstract

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.