Calculations of Perovskite Surface Relaxation

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) termination…