We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn2As2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn2As2. In addition, we find that a (small) tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.
@article{arxiv.1607.05890,
title = {Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn$_2$As$_2$},
author = {Ekkehard Krüger},
journal= {arXiv preprint arXiv:1607.05890},
year = {2016}
}