Towards an ab initio theory of high-temperature superconductors: a study of multilayer cuprates
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arXiv
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2024
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| author | Bacq-Labreuil, Benjamin Lacasse, Benjamin Tremblay, André-Marie S. Sénéchal, David Haule, Kristjan |
| author_facet | Bacq-Labreuil, Benjamin Lacasse, Benjamin Tremblay, André-Marie S. Sénéchal, David Haule, Kristjan |
| contents | Significant progress towards a theory of high-temperature superconductivity in cuprates has been achieved via the study of effective one- and three-band Hubbard models. Nevertheless, material-specific predictions, while essential for constructing a comprehensive theory, remain challenging due to the complex relationship between real materials and the parameters of the effective models. By combining cluster dynamical mean-field theory and density functional theory in a charge-self-consistent manner, here we show that the goal of material-specific predictions for high-temperature superconductors from first principles is within reach. We take on the challenge of explaining the remarkable physics of multilayer cuprates by focusing on the two representative Ca$_{(1+n)}$Cu$_{n}$O$_{2n}$Cl$_2$ and HgBa$_2$Ca$_{(n-1)}$Cu$_n$O$_{(2n+2)}$ families. We shed light on the microscopic origin of many salient features of multilayer cuprates, in particular the $n$-dependence of their superconducting properties. The maximum of $T_c$ for the tri-layer compounds is explained by an intertwined analysis of the charge-transfer gap, superexchange $J$, and inhomogeneous doping between the CuO$_{2}$ planes. We highlight the existence of a minimal doping (4\%) required for superconductivity to emerge. We capture material-specific properties such as the larger propensity of HgBa$_2$Ca$_{(n-1)}$Cu$_n$O$_{(2n+2)}$ to superconduct compared with Ca$_{(1+n)}$Cu$_{n}$O$_{2n}$Cl$_2$. We also find the coexistence of arcs and pockets observed with photoemission, the charge redistribution between copper and oxygen, and the link to the pseudogap. Our work establishes a framework for comprehensive studies of cuprates, enables detailed comparisons with experiment, and, through its \emph{ab initio} settings, unlocks opportunities for theoretical material design of high-temperature superconductors. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_10019 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Towards an ab initio theory of high-temperature superconductors: a study of multilayer cuprates Bacq-Labreuil, Benjamin Lacasse, Benjamin Tremblay, André-Marie S. Sénéchal, David Haule, Kristjan Strongly Correlated Electrons Superconductivity Significant progress towards a theory of high-temperature superconductivity in cuprates has been achieved via the study of effective one- and three-band Hubbard models. Nevertheless, material-specific predictions, while essential for constructing a comprehensive theory, remain challenging due to the complex relationship between real materials and the parameters of the effective models. By combining cluster dynamical mean-field theory and density functional theory in a charge-self-consistent manner, here we show that the goal of material-specific predictions for high-temperature superconductors from first principles is within reach. We take on the challenge of explaining the remarkable physics of multilayer cuprates by focusing on the two representative Ca$_{(1+n)}$Cu$_{n}$O$_{2n}$Cl$_2$ and HgBa$_2$Ca$_{(n-1)}$Cu$_n$O$_{(2n+2)}$ families. We shed light on the microscopic origin of many salient features of multilayer cuprates, in particular the $n$-dependence of their superconducting properties. The maximum of $T_c$ for the tri-layer compounds is explained by an intertwined analysis of the charge-transfer gap, superexchange $J$, and inhomogeneous doping between the CuO$_{2}$ planes. We highlight the existence of a minimal doping (4\%) required for superconductivity to emerge. We capture material-specific properties such as the larger propensity of HgBa$_2$Ca$_{(n-1)}$Cu$_n$O$_{(2n+2)}$ to superconduct compared with Ca$_{(1+n)}$Cu$_{n}$O$_{2n}$Cl$_2$. We also find the coexistence of arcs and pockets observed with photoemission, the charge redistribution between copper and oxygen, and the link to the pseudogap. Our work establishes a framework for comprehensive studies of cuprates, enables detailed comparisons with experiment, and, through its \emph{ab initio} settings, unlocks opportunities for theoretical material design of high-temperature superconductors. |
| title | Towards an ab initio theory of high-temperature superconductors: a study of multilayer cuprates |
| topic | Strongly Correlated Electrons Superconductivity |
| url | https://arxiv.org/abs/2410.10019 |