Authors
Citation
M. Breza, CNDO STUDIES OF Y-BA-CU-O SUPERCONDUCTORS .3. THE AXIAL OXYGEN POSITION, Czechoslovak journal of Physics, 43(5), 1993, pp. 569-574
Citations number
15
Categorie Soggetti
Physics
Journal title
ISSN journal
00114626
Volume
43
Issue
5
Year of publication
1993
Pages
569 - 574
Database
ISI
SICI code
0011-4626(1993)43:5<569:CSOYS.>2.0.ZU;2-J
Abstract
The dependence of electronic properties of [Cu3O12]-17, [Ba8Cu3O12]-1
and Y8Cu3O12]+7 model clusters on the axial oxygen positions, O(2), ar
e investigated using quasi-relativistic CNDO/1 molecular orbital metho
d. No evidence of the double-well potential of the Jahn-Teller type is
found. Barium layer lowers the sensibility of O(2) electron propertie
s to the Cu-O(2) stretching.