| Автор | M Nusair |
| Автор | L Wilk |
| Автор | S H Vosko |
| Дата выпуска | 1981-08-01 |
| dc.description | Spin-density functional theory, in the local spin-density approximation (LSDA) was used to calculate the total Fermi contact contribution K<sub>s</sub>, to the Knight shift in solid Mg. The self-consistent spin-polarised Kohn-Sham equations were solved for the spin and number densities by the linear augmented plane wave method in the muffin-tin approximation. For the exchange-correlation energy functional the authors used the recent accurate results of Vosko et al. (1980), K<sub>s</sub> was found to consist of the contributions 0.138%, -0.003% and -0.007% due to the Fermi surface, core and valence electrons below the Fermi surface respectively, yielding a total which is 14% larger than the experimental value. The authors compare their results previous LSDA calculations which used an ion-in-jellium model. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | A comparison of spin-density functional calculations for the Knight shift in Mg |
| Тип | paper |
| DOI | 10.1088/0305-4608/11/8/021 |
| Print ISSN | 0305-4608 |
| Журнал | Journal of Physics F: Metal Physics |
| Том | 11 |
| Первая страница | 1683 |
| Последняя страница | 1690 |
| Аффилиация | M Nusair; Dept. of Phys., Univ. of Toronto, Toronto, Ont., Canada |
| Аффилиация | L Wilk; Dept. of Phys., Univ. of Toronto, Toronto, Ont., Canada |
| Аффилиация | S H Vosko; Dept. of Phys., Univ. of Toronto, Toronto, Ont., Canada |
| Выпуск | 8 |
