Computer modelling of point defects in ABO3 perovskites and MgO
- 31 August 2004
- journal article
- Published by Elsevier in Computational Materials Science
- Vol. 30 (3-4) , 376-382
- https://doi.org/10.1016/j.commatsci.2004.02.030
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- Quantum chemical modelling of electron polarons and green luminescence in PbTiO3perovskite crystalsJournal of Physics: Condensed Matter, 2002
- Quantum chemical modelling of electron polarons and charge-transfer vibronic excitons in BaTiO3perovskite crystalsJournal of Physics: Condensed Matter, 2002
- Quantum chemical modelling of perovskite solid solutionsJournal of Physics: Condensed Matter, 2000
- Semi-empirical calculations of the Nb-ion positions in doped crystalsJournal of Physics: Condensed Matter, 1998
- Semiempirical Hartree-Fock calculations for pure and Li-dopedPhysical Review B, 1997
- Semiempirical Hartree-Fock calculations forPhysical Review B, 1996
- Models of the self-trapped exciton and nearest-neighbor defect pair inPhysical Review B, 1990
- Modification of the INDO Calculation Scheme and Parametrization for Ionic CrystalsPhysica Status Solidi (b), 1990
- Atomic displacement damage in electron irradiated KNbO3Solid State Communications, 1990
- Trapped-hole centers in alkaline-earth oxidesJournal of Physics and Chemistry of Solids, 1990