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Ab initio quantum many-body description of superconducting trends in the cuprates

Author

Listed:
  • Zhi-Hao Cui

    (California Institute of Technology
    Columbia University)

  • Junjie Yang

    (California Institute of Technology)

  • Johannes Tölle

    (California Institute of Technology)

  • Hong-Zhou Ye

    (Columbia University)

  • Shunyue Yuan

    (California Institute of Technology)

  • Huanchen Zhai

    (California Institute of Technology)

  • Gunhee Park

    (California Institute of Technology)

  • Raehyun Kim

    (University of California)

  • Xing Zhang

    (California Institute of Technology)

  • Lin Lin

    (University of California
    Lawrence Berkeley National Laboratory)

  • Timothy C. Berkelbach

    (Columbia University)

  • Garnet Kin-Lic Chan

    (California Institute of Technology)

Abstract

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

Suggested Citation

  • Zhi-Hao Cui & Junjie Yang & Johannes Tölle & Hong-Zhou Ye & Shunyue Yuan & Huanchen Zhai & Gunhee Park & Raehyun Kim & Xing Zhang & Lin Lin & Timothy C. Berkelbach & Garnet Kin-Lic Chan, 2025. "Ab initio quantum many-body description of superconducting trends in the cuprates," Nature Communications, Nature, vol. 16(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56883-x
    DOI: 10.1038/s41467-025-56883-x
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    References listed on IDEAS

    as
    1. Damian Rybicki & Michael Jurkutat & Steven Reichardt & Czesław Kapusta & Jürgen Haase, 2016. "Perspective on the phase diagram of cuprate high-temperature superconductors," Nature Communications, Nature, vol. 7(1), pages 1-6, September.
    2. Ayako Yamamoto & Nao Takeshita & Chieko Terakura & Yoshinori Tokura, 2015. "High pressure effects revisited for the cuprate superconductor family with highest critical temperature," Nature Communications, Nature, vol. 6(1), pages 1-7, December.
    3. Kifu Kurokawa & Shunsuke Isono & Yoshimitsu Kohama & So Kunisada & Shiro Sakai & Ryotaro Sekine & Makoto Okubo & Matthew D. Watson & Timur K. Kim & Cephise Cacho & Shik Shin & Takami Tohyama & Kazuyas, 2023. "Unveiling phase diagram of the lightly doped high-Tc cuprate superconductors with disorder removed," Nature Communications, Nature, vol. 14(1), pages 1-9, December.
    4. Peizhi Mai & Nathan S. Nichols & Seher Karakuzu & Feng Bao & Adrian Del Maestro & Thomas A. Maier & Steven Johnston, 2023. "Robust charge-density-wave correlations in the electron-doped single-band Hubbard model," Nature Communications, Nature, vol. 14(1), pages 1-7, December.
    5. Lichen Wang & Guanhong He & Zichen Yang & Mirian Garcia-Fernandez & Abhishek Nag & Kejin Zhou & Matteo Minola & Matthieu Le Tacon & Bernhard Keimer & Yingying Peng & Yuan Li, 2022. "Paramagnons and high-temperature superconductivity in a model family of cuprates," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
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