6533b838fe1ef96bd12a4e77
RESEARCH PRODUCT
Computer Modeling of Defects and Surfaces in Advanced Perovskite Ferroelectrics
Eugene A. KotominEugene A. KotominG. BorstelRoberts I. EglitisEugene Heifetssubject
Surface (mathematics)Materials scienceCondensed matter physicsGeneral EngineeringGeneral Physics and AstronomyPolaronCrystallographic defectIonCondensed Matter::Materials ScienceDipoleComputational chemistrySlabPerpendicularPerovskite (structure)description
The (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces. Calculated optical properties of basic point defects – F-type centres and hole polarons – in KNbO3 are used for the interpretation of available experimental data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | Japanese Journal of Applied Physics |