화학공학소재연구정보센터
Thin Solid Films, Vol.400, No.1-2, 76-80, 2001
Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films
The results of calculations of SrTiO3 (100) Surface relaxation and rumpling xith 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.