Abstract
Calculations of the electronic structure of a cluster of the crystal YBa2Cu3O7 are performed in the CNDO approximation. It is established that the hybridized d-p band of the planes consists of an nearly filled d subband of width 3 eV and an unfilled p subband of width 0.8 eV. The computed band structure agrees satisfactorily with experimental investigations. It is shown that the Shubin-Vonsovski\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} \) inequality holds in the planes. These conditions are the reason why a charge density wave forms in the p subsystem. In this approximation the formation energy of local pairs is estimated to be kT*.
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Pis’ma Zh. Éksp. Teor. Fiz. 70, No. 1, 24–29 (10 July 1999)