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题名: Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study
作者: Zhang, Wei-Bing;  Hu, Yu-Lin;  Han, Ke-Li;  Tang, Bi-Yu
刊名: JOURNAL OF PHYSICS-CONDENSED MATTER
发表日期: 2006-10-25
DOI: 10.1088/0953-8984/18/42/015
卷: 18, 期:42, 页:9691-9701
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
英文摘要: The structural distortion and electronic properties of NiO under high pressure are investigated by means of first-principles calculations within the density functional theory (DFT) in the generalized gradient approximation (GGA). The strong electronic correlations are also taken into account in the form of GGA + U. Recent experiments implied that previous local density approximation (LDA) calculations incorrectly predicted structural distortion under high pressure, especially above 60 GPa. The present results show that even GGA calculations do not give a proper description of structural distortion under high pressure, although much improved structural and bulk properties are obtained. When strong correlations are included, overall agreement of the structural distortions of NiO under high pressure is obtained. The lattice constants a and c as well as the axial ratio c/a are in good agreement with experiment over the entire experimental pressure range. The successful prediction of the structural distortion of GGA + U can be attributed to the reasonable description of nearest-neighbour magnetic exchange interactions. In addition, we also analyse the density of states under different pressures. Present results indicate that, with increasing pressure, the bandwidth increases and the bandgap transits from being a mixture of charge-transfer and Mott-Hubbard type towards solely Mott-Hubbard type.
关键词[WOS]: TRANSITION-METAL OXIDES ;  BRILLOUIN-ZONE INTEGRATIONS ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  MOLECULAR-DYNAMICS ;  BAND THEORY ;  BASIS-SET ;  MNO ;  EXCHANGE ;  PARAMETERS
语种: 英语
WOS记录号: WOS:000241278000018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140335
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan Province, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Wei-Bing,Hu, Yu-Lin,Han, Ke-Li,et al. Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2006,18(42):9691-9701.
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