Ab initio quantum many-body description of superconducting trends in the cuprates
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.
Authors
- Shunyue Yuan (ORCID: https://orcid.org/0000-0003-2312-8667)
- Junjie Yang (ORCID: https://orcid.org/0000-0002-6726-6538)
- Huanchen Zhai (ORCID: https://orcid.org/0000-0003-0086-0388)
- Timothy C. Berkelbach (ORCID: https://orcid.org/0000-0002-7445-2136)
- Gunhee Park (ORCID: https://orcid.org/0000-0002-2818-488X)
- Hong‐Zhou Ye
- Zhi‐Hao Cui (ORCID: https://orcid.org/0000-0002-7389-4063)
- Johannes Tölle (ORCID: https://orcid.org/0000-0002-2414-7758)
- Garnet Kin‐Lic Chan (ORCID: https://orcid.org/0000-0001-8009-6038)
- Xing Zhang (ORCID: https://orcid.org/0000-0002-1892-1380)
- Raehyun Kim (ORCID: https://orcid.org/0000-0002-0053-0330)
- Lin Lin (ORCID: https://orcid.org/0000-0001-6860-9566)
Institutions
- California Institute of Technology (US)
- Lawrence Berkeley National Laboratory (US)
- Columbia University (US)
- University of California, Berkeley (US)
Publication Details
- Journal
- Nature Communications
- Published
- 2025-02-21
- DOI
- https://doi.org/10.1038/s41467-025-56883-x
- Citations
- 14
- Primary Topic
- Physics of Superconductivity and Magnetism
- Type
- article
- Field-Weighted Citation Impact
- 17.61
Funders
- National Science Foundation
- U.S. Department of Energy
- California Institute of Technology
- Resnick Sustainability Institute for Science, Energy and Sustainability, California Institute of Technology
- National Energy Research Scientific Computing Center
- Deutsche Forschungsgemeinschaft
- Office of Science
- Division of Chemistry
- Lawrence Berkeley National Laboratory