ELECTRONIC-STRUCTURE OF NIO IN THE GW APPROXIMATION

被引：226
作者：
ARYASETIAWAN, F
GUNNARSSON, O
机构：
[1] Max-Planck-Institut f̈r Festkörperforschung, 70569 Stuttgart
来源：
PHYSICAL REVIEW LETTERS | 1995年 / 74卷 / 16期
关键词：
D O I：
10.1103/PhysRevLett.74.3221
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present a method for calculating the self-energy in the GW approximation that can be applied to systems containing 3d and 4f electrons. The method is applied to NiO and a gap of 5.5 eV is obtained, which is in reasonable agreement with the experimental value of 4.0 eV. The local density O p band is also improved. The high binding energy satellite at 8 eV, however, is not obtained and there is no substantial increase of O p character at the top of he valence band compared to the local density result. Based on our results, we discuss to which extent the GW approximation is capable of describing highly correlated systems such as NiO. © 1995 The American Physical Society.
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页码：3221 / 3224
页数：4
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