图 书 馆
用密度泛函计算理论来对现代材料结构进行模拟The simulation of structures in modern materials with the theory of density functional calculations |
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| 课程网址: | http://videolectures.net/kolokviji_schwarz_ssmmt/ |
| 主讲教师: | Karlheinz Schwarz |
| 开课单位: | 维也纳科技大学 |
| 开课时间: | 2007-02-25 |
| 课程语种: | 英语 |
| 中文简介: |  |
| 课程简介: | With the theory of density functional calculations we can study the connection between the crystal structure, electronic structure and the properties connected with these. With the comparison of complete energies of different structures we can establish the relative stability of individual structures. With the minimizing of inter-atomic powers we can optimize the position of atoms (ions) in the crystal. With this method we can accurately calculate also the phonic structure in the super cell which contains 60-100 atoms. As an example of use of TGF I will introduce the study of Y2Nb2O7, which can crystallize in the pyrochlore structure and at the same time works as an isolator. |
| 关 键 词: | 密度泛函理论; 晶体结构; 电子结构; 超细胞结构 |
| 课程来源: | 视频讲座网 |
| 最后编审: | 2020-01-07：lxf |
| 阅读次数: | 66 |