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

Zhi-Hao Cui, Junjie Yang, Johannes Tölle, Hong-Zhou Ye, Huanchen Zhai, Raehyun Kim, Xing Zhang, Lin Lin, Timothy C. Berkelbach, Garnet Kin-Lic Chan

Published 2023-06-28Version 1

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order of several doped cuprate materials and structures. We find that we can correctly capture two well-known trends: the pressure effect, where pairing order increases with intra-layer pressure, and the layer effect, where the pairing order varies 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 of the maximal pairing order. Our microscopic analysis further identifies short-range copper spin fluctuations, together with multi-orbital charge fluctuations, as central to the pairing trends. Our work illustrates the possibility of a quantitative computational understanding of high-temperature superconducting materials.