| Автор | I J Robertson |
| Автор | D I Thomson |
| Автор | V Heine |
| Автор | M C Payne |
| Дата выпуска | 1994-11-14 |
| dc.description | We present a database of 171 aluminium structures with coordination number ranging from 0 to 12 and nearest-neighbour distance from 2.0 AA to 5.7 AA. The purpose of the database is further to test and refine empirical and semi-empirical models of metallic bonding. Each structure is specified by the atomic positions and the unit cell used and a total energy per atom is given. Full details of the first-principles total energy calculations are given along with the estimated errors involved. Examples of densities of states are also given for a few of the structures. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | A database of structural energies of aluminium from ab initio calculations |
| Тип | paper |
| DOI | 10.1088/0953-8984/6/46/014 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 6 |
| Первая страница | 9963 |
| Последняя страница | 9972 |
| Аффилиация | I J Robertson; Cavendish Lab., Cambridge Univ., UK |
| Аффилиация | D I Thomson; Cavendish Lab., Cambridge Univ., UK |
| Аффилиация | V Heine; Cavendish Lab., Cambridge Univ., UK |
| Аффилиация | M C Payne; Cavendish Lab., Cambridge Univ., UK |
| Выпуск | 46 |
