6533b829fe1ef96bd1289734
RESEARCH PRODUCT
AB INITIO CALCULATIONS OF SrTiO3, BaTiO3, PbTiO3, CaTiO3 AND BaZrO3 (001) AND (011) SURFACES
Roberts I. Eglitissubject
Surface (mathematics)Materials scienceChemical bondControl and Systems EngineeringAb initio quantum chemistry methodsMaterials ChemistryCeramics and CompositesSurface structureElectrical and Electronic EngineeringCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic Materialsdescription
I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-10-22 | Integrated Ferroelectrics |