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Spin disorder competing with positional symmetry breaking governs the metal-insulator behavior in oxide paramagnets

  • Jia-Xin Xiong
  • Xiuwen Zhang
  • Alex Zunger
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Abstract

Numerous transition-metal oxides have low-temperature, long-range-ordered antiferromagnetic (AFM) states that are generally insulating, and high-temperature, disordered paramagnetic (PM) phases. The latter can be either insulating (predicted here for NaFeO3), or metallic (predicted here and previously observed in NaOsO3). Similar distinctions have been traditionally affected in strongly correlated models by the value used for Coulomb repulsion U. Here we show an alternative, strong-correlation-free (U=0) view suggesting that the distinction between insulating and metallic PM phases is governed by the competition between local magnetic moment disorder and the polymorphous distribution of off-center atomic displacements. Such parameter-free, energy-lowering symmetry breaking density functional calculations provide a framework for understanding metal-insulator behaviors across different quantum materials in terms of measurable local structural and magnetic parameters.

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Cite

BibTeXRIS
BibTeX
@misc{xiong2026spin,
  title = {{Spin disorder competing with positional symmetry breaking governs the metal-insulator behavior in oxide paramagnets}},
  author = {Jia-Xin Xiong and Xiuwen Zhang and Alex Zunger},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2606.14624},
  eprint = {2606.14624},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.14624},
}
RIS
TY  - UNPB
TI  - Spin disorder competing with positional symmetry breaking governs the metal-insulator behavior in oxide paramagnets
AU  - Jia-Xin Xiong
AU  - Xiuwen Zhang
AU  - Alex Zunger
PY  - 2026
DA  - 2026/09/14
PB  - arXiv
DO  - 10.48550/arxiv.2606.14624
UR  - https://arxiv.org/abs/2606.14624
AB  - Numerous transition-metal oxides have low-temperature, long-range-ordered antiferromagnetic (AFM) states that are generally insulating, and high-temperature, disordered paramagnetic (PM) phases. The latter can be either insulating (predicted here for NaFeO3), or metallic (predicted here and previously observed in NaOsO3). Similar distinctions have been traditionally affected in strongly correlated models by the value used for Coulomb repulsion U. Here we show an alternative, strong-correlation-free (U=0) view suggesting that the distinction between insulating and metallic PM phases is governed by the competition between local magnetic moment disorder and the polymorphous distribution of off-center atomic displacements. Such parameter-free, energy-lowering symmetry breaking density functional calculations provide a framework for understanding metal-insulator behaviors across different quantum materials in terms of measurable local structural and magnetic parameters.
ER  -