6533b7d1fe1ef96bd125d4fc
RESEARCH PRODUCT
Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations
Eugene A. KotominEugene A. KotominEugene Heifetssubject
Surface (mathematics)ChemistrySHELL modelMetals and AlloysMineralogySurfaces and InterfacesMolecular physicsSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsIonCondensed Matter::Materials Sciencechemistry.chemical_compoundDipolePhase (matter)Materials ChemistrySlabStrontium titanatePerpendiculardescription
Abstract The (110) surface relaxations were calculated for SrTiO 3 and BaTiO 3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near- surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | Thin Solid Films |