期刊論文
| 學年 | 98 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2010-05-24 |
| 作品名稱 | Unfolding first-principles band structures |
| 作品名稱（其他語言） | |
| 著者 | Wei Ku; Tom Berlijn; Chi-Cheng Lee |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Phys. Rev. Lett. 104(21), 216401 |
| 摘要 | A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for a direct comparison with angle resolved photoemission spectroscopy experiments. With negligible computational expense via the use of Wannier functions, this simple method has great practical value in the studies of a wide range of materials containing impurities, vacancies, lattice distortions, or spontaneous long-range orders. |
| 關鍵字 | |
| 語言 | en_US |
| ISSN | |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 是 |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | ,電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117389 ) |