First-principles study of oxygen ordering in YBa2Cu3O7-x

Authors
Ambrosch-Draxl, C Korzhavyi, PA Johansson, B
Citation
C. Ambrosch-draxl et al., First-principles study of oxygen ordering in YBa2Cu3O7-x, PHYSICA C, 341, 2000, pp. 1997-1998
Citations number
6
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICA C
ISSN journal
09214534 → ACNP
Volume
341
Year of publication
2000
Part
3
Pages
1997 - 1998
Database
ISI
SICI code
0921-4534(200011)341:<1997:FSOOOI>2.0.ZU;2-3
Abstract
We have performed first-principles calculations considering different patte rns of oxygen/vacancy ordering in the Cu-O chains of YBa2Cu3O7-x. From the total-energy values we determine the effective interactions of the oxygen a toms within the basal plane by using the cluster expansion technique. Furth ermore, we discuss the effect of ordering to the density of states at the F ermi level.