Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3
Апстракт
Using density-functional methods, we study the electronic structures of the lanthanum-based double-exchange perovskite magnets. Antiferromagnetic insulating solutions are obtained for both the end members, LaMnO3 and CaMnO3, within the local density approximation (LDA), with the Jahn-Teller (JT) distortion of the oxygen octrahedron taken into account. The JT distortion splits off the Mn(3d)e(g) bands producing an energy gap within the LDA, with the bands derived from the a (z(2)-1) orbital, pointed along the long basal-plane Mn-O bond, occupied and the (x(2)-y(2)) bands empty. The on-site Coulomb repulsion and the intra-site exchange terms are found to be, respectively, U similar or equal to 8-10 eV and J similar or equal to 0.9 eV, from the constrained density-functional theory. The large value of U as compared to the bandwidth indicates that the manganese perovskite oxides are strongly correlated systems. (C) 1996 American Institute of Physics.
Извор:
Journal of Applied Physics, 1996, 79, 8, 4555-4557Напомена:
- 40th Annual Conference on Magnetism and Magnetic Materials, Nov 06-09, 1995, Philadelphia, Pa
DOI: 10.1063/1.361546
ISSN: 0021-8979
WoS: A1996UG87700027
Scopus: 2-s2.0-0004412814
Колекције
Институција/група
VinčaTY - JOUR AU - Satpathy, Sashi AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1996 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7213 AB - Using density-functional methods, we study the electronic structures of the lanthanum-based double-exchange perovskite magnets. Antiferromagnetic insulating solutions are obtained for both the end members, LaMnO3 and CaMnO3, within the local density approximation (LDA), with the Jahn-Teller (JT) distortion of the oxygen octrahedron taken into account. The JT distortion splits off the Mn(3d)e(g) bands producing an energy gap within the LDA, with the bands derived from the a (z(2)-1) orbital, pointed along the long basal-plane Mn-O bond, occupied and the (x(2)-y(2)) bands empty. The on-site Coulomb repulsion and the intra-site exchange terms are found to be, respectively, U similar or equal to 8-10 eV and J similar or equal to 0.9 eV, from the constrained density-functional theory. The large value of U as compared to the bandwidth indicates that the manganese perovskite oxides are strongly correlated systems. (C) 1996 American Institute of Physics. T2 - Journal of Applied Physics T1 - Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3 VL - 79 IS - 8 SP - 4555 EP - 4557 DO - 10.1063/1.361546 ER -
@article{ author = "Satpathy, Sashi and Popović, Zoran S. and Vukajlović, Filip R.", year = "1996", abstract = "Using density-functional methods, we study the electronic structures of the lanthanum-based double-exchange perovskite magnets. Antiferromagnetic insulating solutions are obtained for both the end members, LaMnO3 and CaMnO3, within the local density approximation (LDA), with the Jahn-Teller (JT) distortion of the oxygen octrahedron taken into account. The JT distortion splits off the Mn(3d)e(g) bands producing an energy gap within the LDA, with the bands derived from the a (z(2)-1) orbital, pointed along the long basal-plane Mn-O bond, occupied and the (x(2)-y(2)) bands empty. The on-site Coulomb repulsion and the intra-site exchange terms are found to be, respectively, U similar or equal to 8-10 eV and J similar or equal to 0.9 eV, from the constrained density-functional theory. The large value of U as compared to the bandwidth indicates that the manganese perovskite oxides are strongly correlated systems. (C) 1996 American Institute of Physics.", journal = "Journal of Applied Physics", title = "Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3", volume = "79", number = "8", pages = "4555-4557", doi = "10.1063/1.361546" }
Satpathy, S., Popović, Z. S.,& Vukajlović, F. R.. (1996). Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3. in Journal of Applied Physics, 79(8), 4555-4557. https://doi.org/10.1063/1.361546
Satpathy S, Popović ZS, Vukajlović FR. Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3. in Journal of Applied Physics. 1996;79(8):4555-4557. doi:10.1063/1.361546 .
Satpathy, Sashi, Popović, Zoran S., Vukajlović, Filip R., "Density-functional studies of the electronic structure of the perovskite oxides: La1-xCaxMnO3" in Journal of Applied Physics, 79, no. 8 (1996):4555-4557, https://doi.org/10.1063/1.361546 . .