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Understanding nematicity and band structure of FeSe by first-principles study and tight-binding model

Miao-Miao Li*, Xiu-Cai Jiang*, and Yu-Zhong Zhang†

  • Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, School of Physics Science and Engineering, Tongji University, Shanghai 200092, People's Republic of China

  • *These authors contributed equally to this work.
  • †Contact author: yzzhang@tongji.edu.cn
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Phys. Rev. Research 8, 013298 – Published 18 March, 2026

DOI: https://doi.org/10.1103/tjzc-cbhr

Abstract

We systematically investigate the effects of spin order and orbital polarization on the electronic and magnetic structures of nematic FeSe using the LDA+U method. While our calculations with on-site Coulomb repulsion U∼4.5eV can account for both the nonmagnetic state at ambient pressure and the phase transition to a stripe antiferromagnetic state at moderate pressure as observed experimentally, neither static spin order nor static orbital polarization can describe the experimental band dispersions from angle-resolved photoemission spectroscopy (ARPES) studies, due to the underestimate of quantum fluctuations. By employing a particle swarm optimization algorithm, we construct a tight-binding model with inclusion of correlation effects through seeking appropriate renormalization factors of kinetic energies, which successfully reproduce the ARPES results at various temperatures, highlighting the importance of correlations in FeSe.

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Phys. Rev. Research 8, 013298– Published 18 March, 2026
  • Received 12 April 2025
  • Accepted 13 February 2026
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