期刊
PHYSICAL REVIEW B
卷 82, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.045124
关键词
-
资金
- MEXT, Japan
The Jahn-Teller (JT) distortion and the magnetic structure of LaMnO3 were studied with first-principles theoretical calculations based on the projector augmented-wave method in generalized gradient approximation (GGA) and GGA+U. If internal coordinates and lattice constants were optimized, GGA calculations failed to predict the experimental ground state with A-type antiferromagnetic (A-AFM) ordering like in other calculations, while GGA+U calculations reproduced the experimental JT distortion and the A-AFM ground state successfully. It was also shown that a large on-site Coulomb repulsion U-eff on the La 4f states does not affect the results significantly.
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