Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
An implementation of the non-collinear Alexander-Anderson model for itinerant electrons in magnetic systems is presented where self-consistency is reached for specified directions of the magnetic moments. This is achieved by means of Lagrange multipliers and a variational principle for determining the transverse and longitudinal components of the magnetic moments as well as the average number of d-electrons using direct optimisation. Various optimisation algorithms are compared and the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm is found to give the best performance. An application to antiferromagnetic Cr crystal is presented where spin-dynamics and curvature of the energy surface are calculated to compare results obtained with and without the constraints on the orientation of the magnetic moments.
| Язык оригинала | английский |
|---|---|
| Страницы (с-по) | 65-77 |
| Число страниц | 13 |
| Журнал | Nanosystems: Physics, Chemistry, Mathematics |
| Том | 11 |
| Номер выпуска | 1 |
| DOI | |
| Состояние | Опубликовано - фев 2020 |
ID: 71751801