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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月21日

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  • 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

摘要

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.