Cu valency change induced by O doping in YBCO

Citation
Wm. Temmerman et al., Cu valency change induced by O doping in YBCO, PHYS REV L, 86(11), 2001, pp. 2435-2438
Citations number
21
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
86
Issue
11
Year of publication
2001
Pages
2435 - 2438
Database
ISI
SICI code
0031-9007(20010312)86:11<2435:CVCIBO>2.0.ZU;2-N
Abstract
An ab initio local spin density study of YBa2Cu3O6, YBa2Cu3O6.5, and YBa2Cu 3O7 is presented. The method includes self-interaction corrections for the Cu d states, which enables a description of various valency configurations of both planar and chain Cu atoms. For YBa2Cu3O6 the antiferromagnetic and insulating state is described with planar (chain) Cu occurring in a divalen t (trivalent) state. The evolution in the CuO2 plane from insulating to met allic behavior upon oxygenation is accomplished by the delocalization of th e majority Cu d(x2-y2)-O2 p(x)-O3 p(y) band.