Abstract
The ab initio pseudofunction method has been used to compute electronic properties of superconductors in good agreement with experiment. La2CuO4 and CuO are computed to be antiferromagnetic and semiconducting in agreement with experiment. The 0.4‐eV peak in the optical conductivity spectrum has been shown to be an interband transition for YBa2Cu3O7. The bands for Bi2Sr2CaCu2O8 as well as YBa2Cu3O7 agree well with angle‐resolved photoemission near Ef. The shake‐up peaks near 9 and 12 eV observed in photoemissio can be understood in terms of two‐electron processes envolving the local densities of states of Cu and O. A mechanism for superconductivity based on these electronic properties will be advanced. All calculations use local density potentials with no parameters.
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