Abstract
The electronic structure for copper and its environmental ions in the high Tc superconductors pure and F doped YBa 2Cu 3O 7∓δ with different oxygen deficiencies distribution or F substitution are studied in the framework of local density theory. The one electronic HFS equation for various embedded cluster models are solved self-consistently to obtain the wave functions, energy levels (energy band) and the density of states (DOS). The existence of oxygen vacancies and the substitution of fluorine change the electronic band structure in CuO plane between two Ba planes. The influence on the Tc of these YBa 2Cu 3O 7 superconductors are discussed.
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