Tunable surface electron gas and effect of phonons in Sr$_2$CuO$_3$: A first-principles study
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| Format: | Preprint |
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2024
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| _version_ | 1866917842382749696 |
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| author | Du, Xin He, Hui-Hui Man, Xiao-Xiao Lu, Zhong-Yi Liu, Kai |
| author_facet | Du, Xin He, Hui-Hui Man, Xiao-Xiao Lu, Zhong-Yi Liu, Kai |
| contents | While the conducting CuO$_2$ planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting $T_\text{c}$, recent experimental and theoretical studies on Ba$_{2-x}$Sr$_x$CuO$_{3+}$$_δ$ have also drawn much attention to the importance of Cu-O chains in one-dimensional (1D) cuprates. To better understand the cuprates containing Cu-O chains, here we have studied the electronic, magnetic, and phonon properties of Sr$_2$CuO$_3$ bulk and films based on the spin-polarized density functional theory calculations. We first reproduced the typical Mott insulator feature of the cuprate parent compound for bulk Sr$_2$CuO$_3$, and then built a Sr$_2$CuO$_3$ thin film with Cu-O chains exposed on the surface to directly investigate their characteristics. Different from the insulating bulk phase, the Sr$_2$CuO$_3$ surface shows interesting metallic properties. Further electronic structure calculations reveal the existence of spin-polarized electron gas between surface Sr atoms that strongly depends on the interchain coupling of Cu spins. Moreover, the phonon modes that involve the vibrations of in-chain and out-of-chain O atoms can induce strong charge and spin fluctuations in the surface layer of Sr$_2$CuO$_3$ film, which suggests significant multiple degree-of-freedom couplings that may be important for the superconductivity in 1D cuprates. Our work provides a comprehensive viewpoint of the properties of Cu-O chains in Sr$_2$CuO$_3$, facilitating a complete understanding of 1D cuprate superconductors. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2411_13301 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Tunable surface electron gas and effect of phonons in Sr$_2$CuO$_3$: A first-principles study Du, Xin He, Hui-Hui Man, Xiao-Xiao Lu, Zhong-Yi Liu, Kai Superconductivity Materials Science Strongly Correlated Electrons While the conducting CuO$_2$ planes in cuprate superconductors have been widely recognized as a crucial component in producing high superconducting $T_\text{c}$, recent experimental and theoretical studies on Ba$_{2-x}$Sr$_x$CuO$_{3+}$$_δ$ have also drawn much attention to the importance of Cu-O chains in one-dimensional (1D) cuprates. To better understand the cuprates containing Cu-O chains, here we have studied the electronic, magnetic, and phonon properties of Sr$_2$CuO$_3$ bulk and films based on the spin-polarized density functional theory calculations. We first reproduced the typical Mott insulator feature of the cuprate parent compound for bulk Sr$_2$CuO$_3$, and then built a Sr$_2$CuO$_3$ thin film with Cu-O chains exposed on the surface to directly investigate their characteristics. Different from the insulating bulk phase, the Sr$_2$CuO$_3$ surface shows interesting metallic properties. Further electronic structure calculations reveal the existence of spin-polarized electron gas between surface Sr atoms that strongly depends on the interchain coupling of Cu spins. Moreover, the phonon modes that involve the vibrations of in-chain and out-of-chain O atoms can induce strong charge and spin fluctuations in the surface layer of Sr$_2$CuO$_3$ film, which suggests significant multiple degree-of-freedom couplings that may be important for the superconductivity in 1D cuprates. Our work provides a comprehensive viewpoint of the properties of Cu-O chains in Sr$_2$CuO$_3$, facilitating a complete understanding of 1D cuprate superconductors. |
| title | Tunable surface electron gas and effect of phonons in Sr$_2$CuO$_3$: A first-principles study |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2411.13301 |