Electronic structure of the perovskite oxides: La1-xCaxMnO3
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The electronic structures of the perovskite oxides, LaMnO3 and CaMnO3, are studied using density-functional methods. Antiferromagnetic insulating (AFI) solutions are obtained for both compounds within the local-density approximation (LDA). For LaMnO3 the Jahn-Teller distortion, found necessary for the AFI solution, produces occupied Mn(z(2) - 1) orbitals pointed along the long, basal-plane Mn-O bonds. The large on-site Coulomb U and exchange J, obtained from constrained LDA calculations, U approximate to 8-10 eV and J approximate to 0.9 eV, indicate important correlation effects and yield large redistribution of the spectral weight within the LDA + U approach.
Извор:Physical Review Letters, 1996, 76, 6, 960-963
ISSN: 0031-9007 (print)