Study on the effects of fluorine and oxygen deficiency on YBa2Cu307 byab initio method

The calculations of clusters modeling the fluorine-doping and oxygen deficiency of YBa2Cu307 have been performed by the method of all-electronab initio Hartree-Fock with self-consistent crystal field. Results show that in CuO planes electric charge significantly increases, the chemical valence of Cu decreases and the covalent bonding of Cu-O greatly weakens owing to oxygen deficiency, while the effect of F restores the local electronic structure of YBa2Cu3O7. The reported opinion that F occupied the oxygen vacancy in Cu-O chains seems disputable according to the calculated bonding characteristics