DICP OpenIR
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
Source PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
2006-10-25
DOI10.1088/0953-8984/18/42/015
Volume18Issue:42Pages:9691-9701
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Condensed Matter
WOS Research AreaPhysics
WOS KeywordTRANSITION-METAL OXIDES ; BRILLOUIN-ZONE INTEGRATIONS ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; MOLECULAR-DYNAMICS ; BAND THEORY ; BASIS-SET ; MNO ; EXCHANGE ; PARAMETERS
AbstractThe 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.
Language英语
WOS IDWOS:000241278000018
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140335
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Wei-Bing]'s Articles
[Hu, Yu-Lin]'s Articles
[Han, Ke-Li]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Wei-Bing]'s Articles
[Hu, Yu-Lin]'s Articles
[Han, Ke-Li]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Wei-Bing]'s Articles
[Hu, Yu-Lin]'s Articles
[Han, Ke-Li]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.