| Mg-Si基热电材料量子化学计算 |
| |
| 引用本文： | 姜洪义,刘琼珍,张联盟,闵新民.Mg-Si基热电材料量子化学计算[J].计算物理,2004,21(5):439-442. |
| |
| 作者姓名： | 姜洪义 刘琼珍 张联盟 闵新民 |
| |
| 作者单位： | 武汉理工大学材料学院, 湖北 武汉 430070 |
| |
| 摘 要： | 对于掺杂合适的元素Sb,Te,Ag,Cu使得Mg-Si基热电材料的热电性能大幅度提高的实验事实,欲从理论和计算上寻求支持,试图从原子、分子的层次上对此现象作出解释,因此建立了简化的Mg2Si量子化学计算模型,采用密度泛函离散变分Xα量子化学计算法,计算了物质内部的结构信息,如共价键级和态密度等.计算结果表明,掺杂以后,晶体的共价键级被削弱,态密度图中的禁带宽度明显变窄,这与实验测试的结果是一致的.
|
| 关 键 词： | 热电转换效应 Mg2Si 掺杂 量子化学计算 |
| 文章编号： | 1001-246X(2004)05-0439-04 |
| 收稿时间： | 2003-05-19 |
| 修稿时间： | 2003年5月19日 |
Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material |
| |
| JIANG Hong-yi,LIU Qiong-zhen,ZHANG Lian-meng,MIN Xin-min.Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material[J].Chinese Journal of Computational Physics,2004,21(5):439-442. |
| |
| Authors: | JIANG Hong-yi LIU Qiong-zhen ZHANG Lian-meng MIN Xin-min |
| |
| Institution: | Department of Material Science and Engineering, Wuhan University of Technology, Wuhan 430070, China |
| |
| Abstract: | Doping of moderate elements Sb,Te,Ag,Cu can greatly improve the thermoelectric properties of Mg2Si. For explaning the experimental result,a calculable model is presented.It applies DV-Xα quantum chemistry computation to reveal the micro-structure information, such as the covalent bond grade and the density of state. The calculated results imply that the covalent bond grade of Mg-Si are decreased and the forbidden gaps become narrower after doping. This results appears to be consistent with the experiments. |
| |
| Keywords: | thermoelectric conversion effect Mg-2Si doping quantum chemistry computation |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《计算物理》浏览原始摘要信息 |
| 点击此处可从《计算物理》下载免费的PDF全文 |
|
