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https://ah.lib.nccu.edu.tw/handle/140.119/70153
題名: | Calculation of Cu(001) and Its Computation Efficiency | 作者: | 楊志開 Yang,Chih-Kai |
貢獻者: | 應物所 | 日期: | 1998 | 上傳時間: | 25-Sep-2014 | 摘要: | Using a streamlined computation scheme, an efficient calculation of the electronic structure of Cu(001) is achieved. The method employs the tight-binding linear muffin-tin orbitals and takes advantage of a matrix operation that greatly reduces the computation time. Coupled with a scaling self-consistent procedure, reasonable results including layer-resolved local density of states, dipole moment, and work function are obtained. The results also strongly suggest that one empty overlayer is enough for surface calculation and that at least six more layers below the intended surface layer are needed in order to have a convergent local density of states. | 關聯: | Journal of the Physical Society of Japan,67(6).2055-2057 | 資料類型: | article |
Appears in Collections: | 期刊論文 |
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