Electronic structure of the perovskite oxides: La1-xCaxMnO3
Abstract
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.
Source:
Physical Review Letters, 1996, 76, 6, 960-963Funding / projects:
- Office of Naval Research [Contract No. ONR N00014-95-1-0439]
DOI: 10.1103/PhysRevLett.76.960
ISSN: 0031-9007
WoS: A1996TT49100027
Scopus: 2-s2.0-3643137575
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Institution/Community
VinčaTY - JOUR AU - Satpathy, Sashi AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1996 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1960 AB - 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. T2 - Physical Review Letters T1 - Electronic structure of the perovskite oxides: La1-xCaxMnO3 VL - 76 IS - 6 SP - 960 EP - 963 DO - 10.1103/PhysRevLett.76.960 ER -
@article{ author = "Satpathy, Sashi and Popović, Zoran S. and Vukajlović, Filip R.", year = "1996", abstract = "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.", journal = "Physical Review Letters", title = "Electronic structure of the perovskite oxides: La1-xCaxMnO3", volume = "76", number = "6", pages = "960-963", doi = "10.1103/PhysRevLett.76.960" }
Satpathy, S., Popović, Z. S.,& Vukajlović, F. R.. (1996). Electronic structure of the perovskite oxides: La1-xCaxMnO3. in Physical Review Letters, 76(6), 960-963. https://doi.org/10.1103/PhysRevLett.76.960
Satpathy S, Popović ZS, Vukajlović FR. Electronic structure of the perovskite oxides: La1-xCaxMnO3. in Physical Review Letters. 1996;76(6):960-963. doi:10.1103/PhysRevLett.76.960 .
Satpathy, Sashi, Popović, Zoran S., Vukajlović, Filip R., "Electronic structure of the perovskite oxides: La1-xCaxMnO3" in Physical Review Letters, 76, no. 6 (1996):960-963, https://doi.org/10.1103/PhysRevLett.76.960 . .