6533b81ffe1ef96bd1277a81
RESEARCH PRODUCT
Hybrid DFT calculations of theFcenters in cubic ABO3perovskites
Donald E EllisYu F. ZhukovskiiYu F. ZhukovskiiEugene A. KotominEugene A. KotominSergei PiskunovSergei Piskunovsubject
CrystalCondensed Matter::Materials ScienceHistoryCrystallographyChemistryLattice (order)Redistribution (chemistry)ElectronChemical compositionMolecular physicsComputer Science ApplicationsEducationPerovskite (structure)description
We employed the hybrid DFT-LCAO approach as implemented in the CRYSTAL code for 135 atom supercell calculations of O vacancies with trapped electrons (known as the F centers) in three cubic perovskite crystals: SrTiO3, PbTiO3 and PbZrO3. The local lattice relaxation, charge redistribution and defect energy levels in the optical gap are compared. We demonstrate how difference in a chemical composition of host materials leads to quite different defect properties.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-06-01 | Journal of Physics: Conference Series |