北京师范大学学报（自然科学版）2009，Vol.45Issue(4)：367-369,3.
TiH_2电子结构和导电性的第一原理计算
FIRST-PRINCIPLE CALCULATION OF TiH2 ELECTRONIC STRUCTURE AND CONDUCTIVITY
王春霞 1梁颖2
作者信息
- 1. 北京化工大学北方学院,065201,河北,廊坊
- 2. 北京科技大学物理学系,100083,北京
- 折叠
摘要
Abstract
Based on first-principle density functional theory, and using full-potential all-electron linearized augmented plane wave method, the electronic properties of a hydrogen storage material TiH_2 were investigated. Calculated band structure,and state density shows that the compound is metallic.However,there is an apparent covalent feature of the Ti-H bond. The calculations thus explain why its conductivity is slightly lower than metal.All numerical results are in good agreement with experimental measurements.关键词
TiH_2/第一原理/电子结构Key words
TiH_2/first-principles/the electronic structure分类
化学化工引用本文复制引用
王春霞,梁颖..TiH_2电子结构和导电性的第一原理计算[J].北京师范大学学报（自然科学版）,2009,45(4):367-369,3.
