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

被引：0

作者：

王成龙 ^{[1
,2
]}

刘光华 ^{[1
,2
]}

陈颖 ^{[2
]}

默广 ^{[3
]}

机构：

[1] State Key Laboratory of Separation Membranes and Membrane Processes, Tianjin Polytechnic University

[2] Department of Physics, Tianjin Polytechnic University

[3] Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences

来源：

结构化学 | 2017年 / 36卷 / 07期

关键词：

structural stability; electronic properties; vanadium dioxide;

D O I：

暂无

中图分类号：

TQ135.11 [];

学科分类号：

0817 ;

摘要：

By using LDA+U approach based on the density functional theory, the structural stability of I41/amd VO2is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I41/amd VO2are determined by geometry optimization. The energy band structure shows that the I41/amd VO2should 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

页码：1055 / 1062

页数：8