6533b85ffe1ef96bd12c19b5

RESEARCH PRODUCT

Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces

Eugene A. KotominRoberts I. EglitisSergei PiskunovG. BorstelEugene Heifets

subject

Materials scienceProcess Chemistry and TechnologyRelaxation (NMR)Ab initioElectronic structureMolecular physicsTitanateSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry.chemical_compoundchemistryComputational chemistryAb initio quantum chemistry methodsMaterials ChemistryCeramics and CompositesStrontium titanateDensity functional theoryElectron configuration

description

The results of first-principles calculations of the two possible terminations of (0 0 1) surfaces of SrTiO 3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites. © 2004 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

yearjournalcountryeditionlanguage
2004-01-01Ceramics International
https://doi.org/10.1016/j.ceramint.2003.12.176