CALCULATION OF THE ELECTRONIC-STRUCTURE OF YBA2(CU1-XZNX)3O7 IN TERMS OF THE REAL-SPACE-SCATTERING COHERENT-POTENTIAL APPROXIMATION

The electronic structure of the Y-Ba-Cu-O system as alloyed by Zn on the Cu(1) and Cu(2) sublattices is calculated for Zn contents up to x=0.1. Distinct differences for these two cases of alloy formation are found in terms of partial densities of states (DOSs). The Fermi level and the DOS at the Fermi level, however, vary similarly with the Zn concentration. This behavior can be explained using a description of localization based on integrated local DOSs. In general, calculated spectroscopic properties like x-ray-emission and x-ray photoemission spectroscopy are sensitive with respect to Zn substitution, but too insensitive to resolve differences with respect to the alloy formation on the different sublattices of Cu. © 1990 The American Physical Society.