QQ客服 官方微博 反馈留言

	Structural stability and electronic properties of the i4(1)/amd vanadium dioxide
	Wang Cheng-Long1,2; Liu Guang-Hua1,2; Chen Ying2; Mo Guang3
刊名	Chinese journal of structural chemistry
	2017-07-15
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
通讯作者	Liu guang-hua(liuguanghua@tjpu.edu.cn)
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
WOS类目	Chemistry, Inorganic & Nuclear ; Crystallography
语种	英语
出版者	CHINESE JOURNAL STRUCTURAL CHEMISTRY
WOS记录号	WOS:000409181400001
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2176999
专题	高能物理研究所
通讯作者	Liu Guang-Hua
作者单位	1.Tianjin Polytech Univ, State Key Lab Separat Membranes & Membrane Proc, Tianjin 300387, Peoples R China 2.Tianjin Polytech Univ, Dept Phys, Tianjin 300387, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wang Cheng-Long,Liu Guang-Hua,Chen Ying,et al. Structural stability and electronic properties of the i4(1)/amd vanadium dioxide[J]. Chinese journal of structural chemistry,2017,36(7):1055-1062.
APA	Wang Cheng-Long,Liu Guang-Hua,Chen Ying,&Mo Guang.(2017).Structural stability and electronic properties of the i4(1)/amd vanadium dioxide.Chinese journal of structural chemistry,36(7),1055-1062.
MLA	Wang Cheng-Long,et al."Structural stability and electronic properties of the i4(1)/amd vanadium dioxide".Chinese journal of structural chemistry 36.7(2017):1055-1062.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。