| Автор | Keunjoo Kim |
| Автор | Joseph G Harrison |
| Дата выпуска | 1997-04-28 |
| dc.description | A first-principles theoretical investigation of positron annihilation in alkali halide crystals is carried out using a simplified cluster-embedding scheme. The system is represented as a halide-centred cluster with basis functions only at the centre. The rest of the crystal is modelled in two ways: (i) point ions located at lattice positions; and (ii) frozen-orbital ions derived from an energy band calculation for the pure crystal. Calculations for both models are carried out within the self-interaction-corrected local spin-density approximation and by incorporating an electron - positron correlation functional. The effect of the model assumed on the calculated positron lifetimes is analysed by demonstrating the sensitivity of the results to the inclusion of the Madelung potential. A comparison of positron lifetimes of the ground state of the positron to lifetime components identified in experimental work on lithium and sodium halide systems is made. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | The effect of a crystal field on density functional calculations of positron lifetimes in alkali halides |
| Тип | paper |
| DOI | 10.1088/0953-8984/9/17/008 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 9 |
| Первая страница | 3583 |
| Последняя страница | 3600 |
| Аффилиация | Keunjoo Kim; Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294-1170, USA |
| Аффилиация | Joseph G Harrison; Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294-1170, USA |
| Выпуск | 17 |
