| Автор | Yang Zhong-qin |
| Автор | Sun Qiang |
| Автор | Ye Ling |
| Автор | Xie Xi-de |
| Дата выпуска | 1998-11-01 |
| dc.description | The electronic structures of the perovskite oxides, LaMnO<sub>3</sub> and CaMnO<sub>3</sub>, with various magnetic structures are studied using the first-principles discrete variational (DV) cluster method based on ab initio local-spin-density approximation (LSDA). The ground states of different magnetic phases (including ferromagnetic (FM), A-type antiferromagnetic (A-AFM), and G-type antiferromagnetic (G-AFM)) have been described in this work. The cubic CaMnO<sub>3</sub> with observed G-AFM magnetic order is found to have a 0.1 eV calculated gap. Both FM CaMnO<sub>3</sub> and LaMnO<sub>3</sub> have "half-metallic" character, which is in agreement with other works. LaMnO<sub>3</sub> with both A-type and G-type antiferromagnetic order have metallic band structures. Part of Jahn-Teller (JT) distortion (Q<sub>2</sub> type) has been taken into consideration for A-AFM LaMnO<sub>3</sub>. Under Q<sub>2</sub> type JT distortion, the occupied and unoccupied states of O 2p and Mn 3d states move farther away from the Fermi energy. It is also found that the distortion can further stabilize the structure. The density of states and the binding energy of the distorted A-AFM LaMnO<sub>3</sub> are given in this paper. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | A discrete variational method study on the electronic structures of CaMnO<sub>3</sub> and LaMnO<sub>3</sub> |
| Тип | paper |
| DOI | 10.1088/1004-423X/7/11/007 |
| Print ISSN | 1004-423X |
| Журнал | Acta Physica Sinica (Overseas Edition) |
| Том | 7 |
| Первая страница | 851 |
| Последняя страница | 863 |
| Аффилиация | Yang Zhong-qin; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China |
| Аффилиация | Sun Qiang; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China |
| Аффилиация | Ye Ling; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China |
| Аффилиация | Xie Xi-de; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China |
| Выпуск | 11 |
