Electronic ground state of MnO, FeO, CoO and NiO within the LSDA+U approximation

被引：47
|
作者：
Hugel, J
Kamal, M
机构：
[1] Lab. Spectrometrie Optique Matiere, Université de Metz-IPC, 57078 Metz Cedex 3
来源：
SOLID STATE COMMUNICATIONS | 1996年 / 100卷 / 07期
关键词：
magnetically ordered materials; electronic band structure; electronic states;
D O I：
10.1016/0038-1098(96)00477-2
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The LCAO formalism based on the local spin density approximation (LSDA+U) has been used to perform self-consistent spin-polarized electronic density calculations on MnO, FeO, CoO and NiO. The intrasite electrostatic Coulomb interaction U drives a systematic gap opening within the partially occupied t(2g down arrow) band for FeO and CoO and enlarges the forbidden band for MnO and NiO. The theoretical band gap is matched with the experimental one by adjusting U considered as a parameter. The four oxides are termed as Mott-Hubbard insulators owing to the prevalence of the d functions in the upper valence band. Copyright (C) 1996 Elsevier Science Ltd
引用
收藏
页码：457 / 461
页数：5
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