Calculation of the electron distribution of the YBa2Cu3O7 cluster using a SCF Madelung potential

✍ Scribed by Jiabo Li; Hong-Lin Liu; Janos Ladik

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 509 KB
• Volume: 230
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)01178-8

✦ Synopsis

The ab initio unrestricted Hartree-Fock (UHF) method with inclusion of a SCF Madelung potential has been applied to the YBa#Zu,O, cluster. Mulliken's population analysis and Edwald's lattice summation technique are used for the evaluation of the Madelung potential. Approximately equivalent charge distributions on the crystal-symmetry-related atoms have been obtained. The results show that Ba atoms are fully ionized to the form Ba'+, while Y has a net charge +2.63, indicating 0.37 valence electron on it. Y is covalently bound to its neighboring oxygen atoms with moderate strength, hence Y is not strictly separated from the neighboring CuO, planes, and it may play a significant role as a polarizable subunit.