First principle calculation of perovskite type oxide LaMO3(M = Cr, Mn, Fe, Co, Ni, Cu): Correlation of electron density at the M-O bond with structure

被引：0
|
作者：
Omoto, Kazuki [1 ]
Yashima, Masatomo [1 ,2 ]
机构：
[1] Tokyo Inst Technol, Interdisciplinary Grad Sch Sci & Engn, Dept Mat Sci & Engn, Midori Ku, Yokohama, Kanagawa 2268502, Japan
[2] Tokyo Inst Technol, Dept Chem & Mat Sci, Yokohama, Kanagawa, Japan
来源：
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES | 2011年 / 67卷
关键词：
first principles calculation; perovskite-type oxide; electron density; density functional theory (DFT);
D O I：
10.1107/S0108767311088593
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
MS34.P25
引用
收藏
页码：C453 / C453
页数：1
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