Jahn-Teller distortion and magnetic structures in LaMnO{sub 3}

Journal Article · Sat Nov 01 04:00:00 EST 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.56.12154· OSTI ID:553086

Sawada, H ^[1]; Morikawa, Y; Terakura, K ^[2]; Hamada, N ^[3]

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1. Joint Research Center for Atom Technology, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305 (Japan)
2. Joint Research Center for Atom Technology, National Institute for Advanced Interdisciplinary Research, 1-1-4 Higashi, Tsukuba, Ibaraki 305 (Japan)
3. Department of Physics, Science University of Tokyo, 2641 Yamazaki, Noda, Chiba 278 (Japan)

Structural optimization is performed for LaMnO{sub 3} with the first-principles pseudopotential method based on the local density approximation (LDA), the generalized gradient approximation, and the LDA+U approximation. The Jahn-Teller distortion is reproduced even by LDA but the magnitude of the distortion for all three approximations is not quite large enough compared with the experimental value. The same analysis is performed also for the hypothetical ferromagnetic state. The Jahn-Teller distortion still exists but the magnitude is much reduced. The unit-cell shape becomes nearly cubic. These features are qualitatively consistent with the related experimental observations. If the crystal structure is optimized for each magnetic state, the present band calculation predicts the ferromagnetic state to be lower in energy than the A-type antiferromagnetic state, which is inconsistent with the experimental observation. The origin of the failure in the prediction of the ground state is discussed. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 553086
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 19 Vol. 56; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIFERROMAGNETIC MATERIALS
BAND THEORY
CRYSTAL STRUCTURE
FUNCTIONAL ANALYSIS
JAHN-TELLER EFFECT
LANTHANUM OXIDES
MAGNETIC PROPERTIES
MANGANESE OXIDES
OPTIMIZATION