Electronic Structure of 3d-Metal Impurities in Silicon Oxynitride

被引：0
作者：
É. I. Yurieva
A. L. Ivanovskii
机构：
[1] Institute of Solid State Chemistry,Ural Branch, Russian Academy of Sciences
来源：
Journal of Structural Chemistry | 2001年 / 42卷
关键词：
Silicon; Physical Chemistry; Inorganic Chemistry; Chemical Bonding; Variation Method;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic structure and nature of chemical bonding in orthorhombic Si2N2O with substitution impurities (all 3d-atoms) in the cation sublattice have been investigated by the self-consistent ab initio discrete variation method. Consistent changes in the energy structure, interatomic interaction parameters, effective atomic charges, and local moments of substitution 3d-impurities in the series under study are discussed.
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页码：165 / 171
页数：6
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