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- W4281731833 abstract "We derive low-energy effective Hamiltonians (LEH) for several high-temperature superconducting (SC) copper oxides. We focus on Bi$_2$Sr$_2$CuO$_6$ (Bi2201, $N_{ell}=1$, $T_c sim 10$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212, $N_{ell}=2$, $T_c sim 84$ K) and CaCuO$_2$ (Ca11, $N_{ell}=infty$, $T_c sim 110$ K), where $N_{ell}$ is the number of laminated CuO$_2$ planes between neighboring block layers, and $T_c$ is the experimental optimal SC transition temperature. We apply the latest methodology of the multiscale ab initio scheme for correlated electron systems (MACE) [Hirayama et al, Phys. Rev. B 99, 245155 (2019)]. The LEH for HgBa$_2$CuO$_4$ (Hg1201, $N_{ell}=1$, $T_c sim 90$ K) is also derived to benchmark the consistency with the literature. We mainly discuss the single-orbital LEH consisting of the antibonding (AB) combination of Cu$3d_{x^2-y^2}$ and O$2p_{sigma}$ orbitals in the CuO$_2$ plane, by which the experimental phase diagram of Hg1201 was reproduced [Ohgoe et al, Phys, Rev. B 101, 045124 (2020)]. The derived LEHs provide reliable starting points to understand the difference in $T_c$ and SC mechanism, when they are solved by accurate quantum many-body solvers. We further discuss the following features: (1) The onsite effective interaction $U sim 3.6-4.5$ eV increases monotonically with $T_c$, which is consistent with the expectation of increasing SC order parameter $Delta_{rm SC}$ with increasing $U$. (2) Inspection of the three-orbital LEH consisting of the AB and two counterpart bonding (B) orbitals suggests that the single-orbital LEH looks sufficient to describe low-energy physics. (3) For $N_{ell} geq 2$, off-site interactions between neighboring CuO$_2$ layers ($sim 0.7$ eV) and within a CuO$_2$ layer ($sim 1.0$ eV) are comparable. We discuss their contributions to both $Delta_{rm SC}$ and the stability of the SC state." @default.
- W4281731833 created "2022-06-13" @default.
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- W4281731833 date "2022-06-03" @default.
- W4281731833 modified "2023-09-28" @default.
- W4281731833 title "Ab initio low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi$_2$Sr$_2$CuO$_6$, Bi$_2$Sr$_2$CaCu$_2$O$_8$ and CaCuO$_2$" @default.
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