| タイトル | Practical method for highly accurate large-scale surface calculations |
| 著者（英） | Ma, C. Q.; Cooper, B. R.; Krakauer, H.; Ramana, M. V.; Fernando, G. W. |
| 著者所属（英） | Bell Telephone Labs., Inc.|West Virginia Univ.|College of William and Mary|NASA Langley Research Center |
| 発行日 | 1986-05-26 |
| 言語 | eng |
| 内容記述 | An accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell. |
| NASA分類 | SOLID-STATE PHYSICS |
| レポートNO | 86A41095 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/384038 |
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