Structural Stability and Electronic Properties of the I4 1 /

发布时间：2021-03-09 09:24

　　By using LDA+U approach based on the density functional theory, the structural stability of I41/amd VO₂ is 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 VO₂ are determined by geometry optimization. The energy band structure shows that the I41/amd VO₂ should be a metal. Furthermore, the upper valence band has dom... 

【文章来源】：结构化学. 2017,36(07)

【文章页数】：8 页

【文章目录】：
1 INTRODUCTION
2 COMPUTATIONAL METHOD
3 RESULTS AND DISCUSSION
4 SUMMARY



本文编号：3072644