6533b836fe1ef96bd12a1bc5
RESEARCH PRODUCT
Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films
Eugene HeifetsEugene HeifetsRoberts I. EglitisJoachim MaierEugene A. KotominEugene A. Kotominsubject
Condensed matter physicsElectronic correlationChemistryMetals and AlloysAb initioSurfaces and InterfacesElectronic structureMolecular physicsSurface energySurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersMaterials ChemistryRelaxation (physics)Density functional theoryLocal-density approximationdescription
The results of calculations of SrTiO3 (100) surface relaxation and rumpling with two different terminations (SrO and TiO2) are presented and discussed. We have used the ab initio Hartree–Fock (HF) method with electron correlation corrections and the density functional theory (DFT) with different exchange–correlation functionals, including hybrid exchange techniques. All methods agree well on surface energies and on atomic displacements, as well as on the considerable increase of covalency effects near the surface. More detailed experiments on surface rumpling and relaxation are necessary for further testing of theoretical predictions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-12-01 | Thin Solid Films |