6533b82dfe1ef96bd1290798
RESEARCH PRODUCT
Ab initiocalculations of theSrTiO3(110) polar surface
G. BorstelRoberts I. EglitisEugene A. KotominEugene A. KotominEugene HeifetsWilliam A. Goddardsubject
Surface (mathematics)Materials scienceAb initioCondensed Matter PhysicsPolarization (waves)Surface energyElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceDipoleChemical bondAb initio quantum chemistry methodsPhysics::Atomic PhysicsAtomic physicsPerovskite (structure)description
Results of ab initio Hartree-Fock calculations for the SrTiO3 ~110! polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations ~TiO, Sr, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the TiuO chemical bond covalency near the ~110! surface, as compared to both the bulk and the ~100! surface. The O-terminated ~110! surface has surface energy close to that for ~100!, which indicates that both ~110! and ~100! SrTiO3 surfaces can coexist in polycrystals and perovskite ceramics.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-01-21 | Physical Review B |