Abstract
First-principles cluster calculations are reported of the local electronic structure of the three compounds: La2CuO4, Sr2CuO2Cl2, and Sr2CuO2F2. The copper \({\text{3d}}_{x^2 - y^2 } \) and the planar oxygen 2p σ atomic orbitals exhibit a similar degree of covalency. The out-of-plane orbitals, however, are quite different with the \({\text{3}}d_{3z^2 - r^2 } \) atomic orbital lowered significantly in energy for chlorine and fluorine apical positions.
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Bersier, C., Stoll, E.P., Meier, P.F. et al. Comparison of the Electronic Structures of La2CuO4, Sr2CuO2Cl2, and Sr2CuO2F2 . Journal of Superconductivity 15, 399–402 (2002). https://doi.org/10.1023/A:1021086617290
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DOI: https://doi.org/10.1023/A:1021086617290