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RESEARCH PRODUCT
Calculations of Surface Structure for SrTiO3 Perovskite
E. HeifetsaE. HeifetsaG. BorstelbR.i. EglitisbEugene A. KotominEugene A. Kotominsubject
Surface (mathematics)DipoleMaterials scienceAb initio quantum chemistry methodsRelaxation (NMR)Density functional theoryPolarization (electrochemistry)Molecular physicsPerovskite (structure)Iondescription
ABSTRACTWe present and discuss results of the calculations for SrTiO3 (100) surface relaxation with different terminations (SrO and TiO2) using a semi-empirical shell model (SM) as well as abinitio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surfaceinduced dipole moments (polarization) for different terminations. We also compare results of the ab initio calculations based on both HF with the DFT-type electroncorrelation corrections, several DFT with different exchange-correlation functionals, and hybrid exchange techniques. OurSM results for the (100) surfaces are in a good agreement with both our ab initio calculations and LEED experiments.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-01-01 | MRS Proceedings |