Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8

TL;DR

This paper demonstrates that combined structural and magnetic symmetry breaking in Nb3Cl8 leads to an insulating state, resolving previous discrepancies in band theory predictions by incorporating cooperative effects.

Contribution

It introduces a generalized symmetry breaking mechanism involving structural and magnetic effects that accurately predicts the insulating phase in Nb3Cl8.

Findings

Symmetry breaking lowers the total energy and opens an insulating gap.

Flat band in Nb3Cl8 is stabilized by cooperative effects.

Mean-field DFT captures the insulating phase through combined symmetry effects.

Abstract

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.