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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2023
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| Online Access: | https://arxiv.org/abs/2306.09669 |
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| _version_ | 1866916316912287744 |
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| author | Du, Xin Sun, Pei-Han Gong, Ben-Chao Zhang, Jian-Feng Lu, Zhong-Yi Liu, Kai |
| author_facet | Du, Xin Sun, Pei-Han Gong, Ben-Chao Zhang, Jian-Feng Lu, Zhong-Yi Liu, Kai |
| contents | The infinite-layer cuprate $A$CuO$_2$ ($A=$ Ca, Sr, Ba) has the simplest crystal structure among numerous cuprate superconductors and can serve a prototypical system to explore the unconventional superconductivity. Based on the first-principles electronic structure calculations, we have studied the electronic and magnetic properties of the infinite-layer cuprate SrCuO$_{2}$ from a phonon perspective. We find that interesting fluctuations of charges, electrical dipoles, and local magnetic moments can be induced by the zero-point vibrations of phonon modes in SrCuO$_{2}$ upon the hole doping. Among all optical phonon modes of SrCuO$_{2}$ in the antiferromagnetic Néel state, only the $A_{1}$$_g$ mode that involves the full-breathing O vibrations along the Cu-O bonds can cause significant fluctuations of local magnetic moments on O atoms and dramatic charge redistributions between Cu and O atoms. Notably, due to the zero-point vibration of the $A_{1g}$ mode, both the charge fluctuations on Cu and the electrical dipoles on O show a dome-like evolution with increasing hole doping, quite similar to the experimentally observed behavior of the superconducting $T_c$; in comparison, the fluctuations of local magnetic moments on O display a monotonic enhancement along with the hole doping. Further analyses indicate that around the optimal doping, there exist a large softening in the frequency of the $A_{1g}$ phonon mode and a van Hove singularity in the electronic structure close to the Fermi level, suggesting potential electron-phonon coupling. Our work reveals the important role of the full-breathing O phonon mode playing in the infinite-layer SrCuO$_{2}$, which may provide new insights in understanding the cuprate superconductivity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2306_09669 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO$_{2}$ from a phonon perspective Du, Xin Sun, Pei-Han Gong, Ben-Chao Zhang, Jian-Feng Lu, Zhong-Yi Liu, Kai Superconductivity Materials Science Strongly Correlated Electrons The infinite-layer cuprate $A$CuO$_2$ ($A=$ Ca, Sr, Ba) has the simplest crystal structure among numerous cuprate superconductors and can serve a prototypical system to explore the unconventional superconductivity. Based on the first-principles electronic structure calculations, we have studied the electronic and magnetic properties of the infinite-layer cuprate SrCuO$_{2}$ from a phonon perspective. We find that interesting fluctuations of charges, electrical dipoles, and local magnetic moments can be induced by the zero-point vibrations of phonon modes in SrCuO$_{2}$ upon the hole doping. Among all optical phonon modes of SrCuO$_{2}$ in the antiferromagnetic Néel state, only the $A_{1}$$_g$ mode that involves the full-breathing O vibrations along the Cu-O bonds can cause significant fluctuations of local magnetic moments on O atoms and dramatic charge redistributions between Cu and O atoms. Notably, due to the zero-point vibration of the $A_{1g}$ mode, both the charge fluctuations on Cu and the electrical dipoles on O show a dome-like evolution with increasing hole doping, quite similar to the experimentally observed behavior of the superconducting $T_c$; in comparison, the fluctuations of local magnetic moments on O display a monotonic enhancement along with the hole doping. Further analyses indicate that around the optimal doping, there exist a large softening in the frequency of the $A_{1g}$ phonon mode and a van Hove singularity in the electronic structure close to the Fermi level, suggesting potential electron-phonon coupling. Our work reveals the important role of the full-breathing O phonon mode playing in the infinite-layer SrCuO$_{2}$, which may provide new insights in understanding the cuprate superconductivity. |
| title | Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO$_{2}$ from a phonon perspective |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2306.09669 |