Full-potential band calculations onYTiO3with a distorted perovskite structure
- 15 January 1995
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 51 (4) , 2098-2102
- https://doi.org/10.1103/physrevb.51.2098
Abstract
The energy band structure of was examined using the full-potential linear augmented-plane-wave method with the local-density approximation. Our calculations show that experimentally observed ferromagnetism and lattice distortion are necessary conditions for to have a band gap at the Fermi level, although the cubic perovskite structure of shows no signs of its being an insulator.
Keywords
This publication has 20 references indexed in Scilit:
- Filling dependence of electronic properties on the verge of metal–Mott-insulator transition inPhysical Review Letters, 1993
- Doping-induced changes in the electronic structure of : Limitation of the one-electron rigid-band model and the Hubbard modelPhysical Review B, 1992
- Band theory of insulating transition-metal monoxides: Band-structure calculationsPhysical Review B, 1984
- Valence-band photoemission and optical absorption in nickel compoundsPhysical Review B, 1984
- Cohesive Properties of Alkali Halides and Simple Oxides in the Local-Density FormalismJournal of the Physics Society Japan, 1983
- Photoemission Partial State Densities of Overlapping and States for NiO, CoO, FeO, MnO, andPhysical Review Letters, 1975
- Electronic Structure of theTransition-Metal Monoxides. I. Energy-Band ResultsPhysical Review B, 1972
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Electron correlations in narrow energy bands. II. The degenerate band caseProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964
- The Basis of the Electron Theory of Metals, with Special Reference to the Transition MetalsProceedings of the Physical Society. Section A, 1949