Abstract
The equilibrium structure, energy bands, phonon dispersions, and s- and d-channel electron-phonon interactions (EPIs) are calculated for the infinite-layer superconductor CaCuO2 doped with 0.12 holes per CuO2. The LDA and the linear-response full-potential LMTO method were used. In the equilibrium structure, oxygen is found to buckle slightly out of the plane and, as a result, the characters of the energy bands near εF are found to be similar to those of other optimally doped HTSCs. For the EPI we find λs ~ 0.4, in accord with previous LDA calculations for YBa2 Cu3O7. This supports the common belief that the EPI mechanism alone is insufficient to explain HTSC.\(\lambda _{x^{^2 } - y^2 }\) is found to be positive and nearly as large as λs. This is surprising and indicates that the EPI could enhance some other d-wave pairing mechanism. Like in YBa2 Cu3 O7 the buckling modes contribute significantly to the EPI, although these contributions are proportional to the static buckling and would vanish for flat planes. These numerical results can be understood from a generic tight-binding model originally derived from the LDA bands of YBa2 Cu3O7. In the future, the role of anharmonicity of the buckling-modes and the influence of the spin-fluctuations should be investigated.
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O.K. Andersen and O. Jepsen (to be published).
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Andersen, O.K., Savrasov, S.Y., Jepsen, O. et al. Out-of-plane instability and electron-phonon contribution tos- andd-wave pairing in high-temperature superconductors; LDA linear-response calculation for doped CaCuO2 and a generic tight-binding model. J Low Temp Phys 105, 285–304 (1996). https://doi.org/10.1007/BF00768402
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DOI: https://doi.org/10.1007/BF00768402