ELECTRONIC-STRUCTURE OF YBA2CU3OY

被引：4
|
作者：
BREZA, M
BOCA, R
机构：
[1] Department of Inorganic Chemistry, Slovak Technical University
来源：
SOLID STATE COMMUNICATIONS | 1990年 / 73卷 / 11期
关键词：
D O I：
10.1016/0038-1098(90)90170-G
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structure of YBa2Cu3Oy (y=6 to 7) is studied by quasirelativistic INDO molecular orbital method. Monomeric [Y4Ba8Cu4Ox]q and dimeric [Y6Ba12Cu8Ox]q units are investigated and compared according to electron populations, Wiberg indices and density of state (DOS) functions. The dependence of these properties on the oxygen content exhibits some interesting trends. Oxidation state of all copper centres varies between Cu(I) and Cu(II). © 1990.
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页码：783 / 785
页数：3
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