COMPUTER-SIMULATION STUDIES OF DEFECTS AND VALENCE STATES IN BA1-XKXBIO3

被引：23
|
作者：
ZHANG, X
CATLOW, CRA
机构：
[1] Davy Faraday Research Laboratory, The Royal Institution, London, W1X 4BS
来源：
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS | 1991年 / 173卷 / 1-2期
关键词：
D O I：
10.1016/0921-4534(91)90789-2
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Inter-atomic potential models have been derived for Ba(1-x)K(x)BiO3 (x = 0 and 0.5). The models correctly reproduce the structure of the monoclinic and cubic phases. Defect simulations show a large energy barrier to the Bi charge disproportionation reaction. Oxidation is found to be energetically favorable. We find that potassium can be incorporated in BaBiO3 if doping is carried out in an oxygen environment.
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页码：25 / 31
页数：7
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