Ab initio quantum many-body description of superconducting trends in the cuprates
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arXiv
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| Main Authors: | , , , , , , , , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866929724284993536 |
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| author | Cui, Zhi-Hao Yang, Junjie Tölle, Johannes Ye, Hong-Zhou Yuan, Shunyue Zhai, Huanchen Park, Gunhee Kim, Raehyun Zhang, Xing Lin, Lin Berkelbach, Timothy C. Chan, Garnet Kin-Lic |
| author_facet | Cui, Zhi-Hao Yang, Junjie Tölle, Johannes Ye, Hong-Zhou Yuan, Shunyue Zhai, Huanchen Park, Gunhee Kim, Raehyun Zhang, Xing Lin, Lin Berkelbach, Timothy C. Chan, Garnet Kin-Lic |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2306_16561 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Ab initio quantum many-body description of superconducting trends in the cuprates Cui, Zhi-Hao Yang, Junjie Tölle, Johannes Ye, Hong-Zhou Yuan, Shunyue Zhai, Huanchen Park, Gunhee Kim, Raehyun Zhang, Xing Lin, Lin Berkelbach, Timothy C. Chan, Garnet Kin-Lic Superconductivity Materials Science Strongly Correlated Electrons Chemical Physics 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. |
| title | Ab initio quantum many-body description of superconducting trends in the cuprates |
| topic | Superconductivity Materials Science Strongly Correlated Electrons Chemical Physics |
| url | https://arxiv.org/abs/2306.16561 |