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RESEARCH PRODUCT
First-principles calculations of perovskite thin films
Eugene HeifetsG. BorstelRoberts I. EglitisEugene A. KotominEugene A. KotominJoachim Maiersubject
Materials scienceCondensed matter physicsElectronic correlationMechanical EngineeringAb initioElectronic structureCondensed Matter PhysicsCondensed Matter::Materials ScienceChemical bondMechanics of MaterialsAb initio quantum chemistry methodsPhysics::Atomic and Molecular ClustersGeneral Materials ScienceDensity functional theoryLocal-density approximationPerovskite (structure)description
Abstract The results of the electronic structure calculations for different surface terminations of SrTiO3 (1 0 0) perovskite thin films are discussed. These calculations are based on ab initio Hartree–Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti–O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, especially for TiO2 termination.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-04-01 | Materials Science in Semiconductor Processing |