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RESEARCH PRODUCT
First-principles calculations for SrTiO3() surface structure
Eugene HeifetsRoberts I. EglitisJoachim MaierG. BorstelEugene A. KotominEugene A. Kotominsubject
Electronic correlationChemistrySurfaces and InterfacesElectronic structureCondensed Matter PhysicsMolecular physicsSurfaces Coatings and FilmsAb initio quantum chemistry methodsComputational chemistryMaterials ChemistryDensity of statesDensity functional theoryLocal-density approximationElectronic band structureElectronic densitydescription
As a continuation of our recent abinitio calculations of SrTiO 3(1 0 0) surface relaxation for the two different terminations (SrO and TiO2) [Phys. Rev. B 64 (2001) 23417], we analyze here their electronic structures (band structure, density of states, and the electronic density redistribution with emphasis on the covalency effects). We compare results of abinitio Hartree–Fock method with electron correlation corrections and density functional theory with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Our results are also compared with previous abinitio plane-wave local density approximation calculations and experiments when availab le. Considerable increase of Ti–O chemical bond covalency nearby the surface and the gap reduction, especially for the TiO2 termination, are confirmed. 2002 Elsevier Science B.V. All rights reserved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-07-01 | Surface Science |