Structural Stability and Electronic Properties of the I41/amd Vanadium Dioxide

被引：0
作者：
Wang Cheng-Long [1 ,2 ]
Liu Guang-Hua [1 ,2 ]
Chen Ying [2 ]
Mo Guang [3 ]
机构：
[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
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2017年 / 36卷 / 07期
关键词：
structural stability; electronic properties; vanadium dioxide; DENSITY-FUNCTIONAL THEORY; MOTT-HUBBARD; 1ST-PRINCIPLES CALCULATIONS; TRANSITION MECHANISM; POPULATION ANALYSIS; VO2; PEIERLS; RUTILE; VIEW;
D O I：
10.14102/j.cnki.0254-5861.2011-1469
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
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.
引用
收藏
页码：1055 / 1062
页数：8
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