Abstract
Calculations of the electronic structures of the Cu 4O 4 and Cu 6O 6 clusters simulating oxygen dimers in the CuO 2 sheets of the perovskite YBa 2Cu 3O 7-δ were carried out within the discrete variational Xα-method (DVM-Xα). According to the results of calculations the chemical shifts of the O 1s core levels of oxygen dimers may change within the limits of 0–4.5 eV, depending on the distance between two dimer atoms. A comparison of the results with the experimental data allows the conclusion that the presence of oxygen dimers in the perovskite lattice may explain the appearance and the structure of a shoulder on the high-energy side from the main O 1s peak in X-ray photoelectron spectra (XPS) of the high- T c superconductor YBa 2Cu 3O 7-δ.
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