TiH_2电子结构和导电性的第一原理计算

FIRST-PRINCIPLE CALCULATION OF TiH_2 ELECTRONIC STRUCTURE AND CONDUCTIVITY

采用基于密度泛函理论的全势全电子线性缀加平面波方法,对储氢材料TiH2的电子结构进行了理论分析.计算得到的能带结构和态密度表明该化合物具有金属性的特点,但是Ti—H键有明显的共价键特征.因此可以理解其导电性小于金属Ti,这与实验观测符合得很好.

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 TiH2 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.