Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing the formation of local structural symmetry breaking motifs in otherwise ordinary band theory was shown to lower the total energy while predicting insulating gaps when they are observed. An important counter example was recently pointed out whereby the flat band formed in Nb3Cl8 by symmetry breaking is by itself partially occupied, thus failing to account for the observed insulating state. It is shown here that a generalized symmetry breaking involving the cooperative structural and magnetic effects produces in mean-field-like density functional theory an energy lowering insulating phase.
@article{arxiv.2408.00145,
title = {Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8},
author = {Jia-Xin Xiong and Xiuwen Zhang and Alex Zunger},
journal= {arXiv preprint arXiv:2408.00145},
year = {2024}
}