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RESEARCH PRODUCT
Calculations of Perovskite Surface Relaxation
E. HeifetsE.a. KotomincRonald E. CohenR.i. Eglitiscsubject
PseudopotentialSurface (mathematics)Materials scienceElectronic correlationRelaxation (NMR)Ab initioThin filmMolecular physicsSurface energyPerovskite (structure)description
AbstractThe (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculationsand LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-01-01 | MRS Proceedings |