Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds
Апстракт
The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on the density-functional methods. We find that correlation effects beyond the local density approximation as well as lattice distortions are necessary to describe the electronic properties of both compounds. It is the intricate interplay between lattice distortion and correlation effect that describes both the charge disproportionation and insulating ground state within the band theory, as is observed in these compounds.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 2005, 72, 4
DOI: 10.1103/PhysRevB.72.045143
ISSN: 1098-0121
WoS: 000230890300059
Scopus: 2-s2.0-33749233670
Колекције
Институција/група
VinčaTY - JOUR AU - Saha-Dasgupta, T AU - Popović, Zoran S. AU - Satpathy, Sashi PY - 2005 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2913 AB - The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on the density-functional methods. We find that correlation effects beyond the local density approximation as well as lattice distortions are necessary to describe the electronic properties of both compounds. It is the intricate interplay between lattice distortion and correlation effect that describes both the charge disproportionation and insulating ground state within the band theory, as is observed in these compounds. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds VL - 72 IS - 4 DO - 10.1103/PhysRevB.72.045143 ER -
@article{ author = "Saha-Dasgupta, T and Popović, Zoran S. and Satpathy, Sashi", year = "2005", abstract = "The origin of the insulating ground states and the charge disproportionation in the two Fe-based perovskite oxides, viz., CaFeO3 and La1/3Sr2/3FeO3, are examined from ab initio electronic structure calculations based on the density-functional methods. We find that correlation effects beyond the local density approximation as well as lattice distortions are necessary to describe the electronic properties of both compounds. It is the intricate interplay between lattice distortion and correlation effect that describes both the charge disproportionation and insulating ground state within the band theory, as is observed in these compounds.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds", volume = "72", number = "4", doi = "10.1103/PhysRevB.72.045143" }
Saha-Dasgupta, T., Popović, Z. S.,& Satpathy, S.. (2005). Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds. in Physical Review B: Condensed Matter and Materials Physics, 72(4). https://doi.org/10.1103/PhysRevB.72.045143
Saha-Dasgupta T, Popović ZS, Satpathy S. Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds. in Physical Review B: Condensed Matter and Materials Physics. 2005;72(4). doi:10.1103/PhysRevB.72.045143 .
Saha-Dasgupta, T, Popović, Zoran S., Satpathy, Sashi, "Density functional study of the insulating ground states in CaFeO3 and La1/3Sr2/3FeO3 compounds" in Physical Review B: Condensed Matter and Materials Physics, 72, no. 4 (2005), https://doi.org/10.1103/PhysRevB.72.045143 . .