Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements
文献类型：期刊论文
| 作者 | Dudarev, SL ; Peng, LM ; Savrasov, SY ; Zuo, JM |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2000 |
| 卷号 | 61期号:4页码:2506 |
| 关键词 | TRANSITION-METAL OXIDES STRUCTURAL STABILITY ORBITAL POLARIZATION FUNCTIONAL THEORY NICKEL-OXIDE BAND THEORY SPECTRA |
| ISSN号 | 1098-0121 |
| 通讯作者 | Dudarev, SL: Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany. |
| 中文摘要 | Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate: how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and whether the nb initio approaches to the electronic structure of strongly correlated metal oxides are in accord with experimental observations. The generalized gradient approximation and the local spin density approximation corrected by the Hubbard U term are found to provide the closest match to experimental measurements. The comparison of calculated and observed electron charge densities shows that correlations in the Ni 3d shell suppress covalent bonding between the oxygen and nickel sublattices. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/35224]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Dudarev, SL,Peng, LM,Savrasov, SY,et al. Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements[J]. PHYSICAL REVIEW B,2000,61(4):2506. |
| APA | Dudarev, SL,Peng, LM,Savrasov, SY,&Zuo, JM.(2000).Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements.PHYSICAL REVIEW B,61(4),2506. |
| MLA | Dudarev, SL,et al."Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements".PHYSICAL REVIEW B 61.4(2000):2506. |
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来源：物理研究所
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