| Автор | G M Stocks |
| Автор | W M Temmerman |
| Автор | Z Szotek |
| Автор | P A Sterne |
| Дата выпуска | 1988-06-01 |
| dc.description | The authors have calculated the total energy and equilibrium volumes of La<sub>2</sub>CuO<sub>4</sub> and La<sub>1.5</sub>Sr<sub>0.5</sub>CuO<sub>4</sub> using the local density approximation to density functional theory (DFT). The calculations were performed using the ASA LMTO method under the constraint of a fixed c/a ratio. The calculated equilibrium volumes are in good agreement with experiment indicating that DFT provides a useful starting point for a discussion of the energetics of this class of superconductor. In the strontium compound they find local charge redistributions that result in holes in the p band of the out-of-plane oxygen atoms. These local charge rearrangements invalidate the use of the rigid band and virtual crystal models for describing alloying. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Density functional theory total energies and equilibrium volumes of La<sub>2</sub>CuO<sub>4</sub> and La<sub>1.5</sub>Sr<sub>0.5</sub>CuO<sub>4</sub> |
| Тип | paper |
| DOI | 10.1088/0953-2048/1/1/012 |
| Electronic ISSN | 1361-6668 |
| Print ISSN | 0953-2048 |
| Журнал | Superconductor Science and Technology |
| Том | 1 |
| Первая страница | 57 |
| Последняя страница | 63 |
| Аффилиация | G M Stocks; Oak Ridge Nat. Lab., TN, USA |
| Аффилиация | W M Temmerman; Oak Ridge Nat. Lab., TN, USA |
| Аффилиация | Z Szotek; Oak Ridge Nat. Lab., TN, USA |
| Аффилиация | P A Sterne; Oak Ridge Nat. Lab., TN, USA |
| Выпуск | 1 |
