Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

被引：11132
|
作者：
Dudarev, SL
Botton, GA
Savrasov, SY
Humphreys, CJ
Sutton, AP
机构：
[1] Univ Oxford, Dept Mat, Oxford OX1 3PH, England
[2] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England
[3] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
来源：
PHYSICAL REVIEW B | 1998年 / 57卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.57.1505
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We demonstrate how by taking better account of electron correlations in the 3d shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory.
引用
收藏
页码：1505 / 1509
页数：5
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