Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

Xiong, Jia-Xin; Zhang, Xiuwen; Zunger, Alex

doi:10.1103/physrevb.111.035154

Title: Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

Journal Article · 30 January 2025 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.111.035154 · OSTI ID:2510464

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University of Colorado, Boulder, CO (United States); University of Colorado Boulder
University of Colorado, Boulder, CO (United States)

The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.

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Research Organization:: University of Colorado, Boulder, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: SC0010467

OSTI ID:: 2510464

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 3 Vol. 111; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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