| TiH_2电子结构和导电性的第一原理计算 |
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| 引用本文： | 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. |
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| 作者姓名： | 王春霞 梁颖 |
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| 作者单位： | 北京化工大学北方学院,065201,河北,廊坊;北京科技大学物理学系,100083,北京;北京师范大学物理学系,100875,北京 |
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| 摘 要： | 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.
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| 关 键 词： | TiH_2 第一原理 电子结构 |
FIRST-PRINCIPLE CALCULATION OF TiH2 ELECTRONIC STRUCTURE AND CONDUCTIVITY |
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| WANG Chunxia,Liang Ying.FIRST-PRINCIPLE CALCULATION OF TiH2 ELECTRONIC STRUCTURE AND CONDUCTIVITY[J].Journal of Beijing Normal University(Natural Science),2009,45(4):367-369. |
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| Authors: | WANG Chunxia Liang Ying |
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| 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 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. |
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| Keywords: | TiH2 first-principles the electronic structure |
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