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Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study
Zhang, Wei-Bing; Hu, Yu-Lin; Han, Ke-Li; Tang, Bi-Yu
刊名JOURNAL OF PHYSICS-CONDENSED MATTER
2006-10-25
DOI10.1088/0953-8984/18/42/015
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
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
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.
语种英语
WOS记录号WOS:000241278000018
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140335
专题中国科学院大连化学物理研究所
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
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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.
APA Zhang, Wei-Bing,Hu, Yu-Lin,Han, Ke-Li,&Tang, Bi-Yu.(2006).Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study.JOURNAL OF PHYSICS-CONDENSED MATTER,18(42),9691-9701.
MLA Zhang, Wei-Bing,et al."Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study".JOURNAL OF PHYSICS-CONDENSED MATTER 18.42(2006):9691-9701.
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