Structural Stability and Electronic Properties of the I4(1)/amd Vanadium Dioxide
文献类型：期刊论文
| 作者 | Wang, CL; Liu, GH; Chen, Y; Mo, G ; Mo G(默广)
|
| 刊名 | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY结构化学
 |
| 出版日期 | 2017 |
| 卷号 | 36期号:7页码:1055-1062 |
| 关键词 | structural stability electronic properties vanadium dioxide |
| ISSN号 | 0254-5861 |
| DOI | 10.14102/j.cnki.0254-5861.2011-1469 |
| 文献子类 | Article |
| 英文摘要 | By using LDA+U approach based on the density functional theory, the structural stability of I4(1)/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I4(1)/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I4(1)/amd VO2 are determined by geometry optimization. The energy band structure shows that the I4(1)/amd VO2 should be a metal. Furthermore, the upper valence band has dominant 2p-orbital characters, but the lower conduction band shows distinctive 3d-orbital characters. Obvious hybridization between the O-2p and V-3d orbitals is observed. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; MOTT-HUBBARD ; BAND THEORY ; 1ST-PRINCIPLES CALCULATIONS ; TRANSITION MECHANISM ; POPULATION ANALYSIS ; VO2 ; INSULATORS ; PEIERLS ; SPECTRA |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| CSCD记录号 | CSCD:6042435 |
| WOS记录号 | WOS:000409181400001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285265]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Wang, CL,Liu, GH,Chen, Y,et al. Structural Stability and Electronic Properties of the I4(1)/amd Vanadium Dioxide[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY结构化学,2017,36(7):1055-1062. |
| APA | Wang, CL,Liu, GH,Chen, Y,Mo, G,&默广.(2017).Structural Stability and Electronic Properties of the I4(1)/amd Vanadium Dioxide.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY结构化学,36(7),1055-1062. |
| MLA | Wang, CL,et al."Structural Stability and Electronic Properties of the I4(1)/amd Vanadium Dioxide".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY结构化学 36.7(2017):1055-1062. |
入库方式： OAI收割
来源：高能物理研究所
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