A discrete variational method study on the electronic structures of CaMnO<sub>3</sub> and LaMnO<sub>3</sub>
Yang Zhong-qin; Sun Qiang; Ye Ling; Xie Xi-de; Yang Zhong-qin; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China; Sun Qiang; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China; Ye Ling; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China; Xie Xi-de; State Key Laboratory of Surface Physics, Fudan University, Shanghai 200433, China
Журнал:
Acta Physica Sinica (Overseas Edition)
Дата:
1998-11-01
Аннотация:
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.
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