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

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.

11 pages, 5 figures, with supplementary materials

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• Ab initio quantum many-body description of superconducting trends in the cuprates
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• Charge gap and charge redistribution among copper and oxygen orbitals in the normal state of the Emery model
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
• Theory of interaction-induced charge order in CrSBr
• Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• Dynamics of superconducting pairs in the two-dimensional Hubbard model