Electric Field Gradients of Light Impurities in TiO2 Calculated by the Full Potential KKR Green's Function Method

被引：0
|
作者：
M. Ogura
H. Akai
机构：
[1] Osaka University,Department of Physics, Graduate School of Science
[2] Japan Science and Technology Agency,undefined
来源：
Hyperfine Interactions | 2004年 / 158卷
关键词：
electric field gradient; full potential KKR; impurity; TiO;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electric field gradients (EFGs) of B, N, O and Na in TiO2 were calculated by the full potential Korringa–Kohn–Rostoker (KKR) Greens function method in the framework of the density functional theory. The agreement with the experiments was much improved from the previous calculations that were based on the muffin-tin potential model.
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页码：99 / 103
页数：4
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