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Thin Solid Films, Vol.358, No.1-2, 1-5, 2000
Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations
The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near- surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.
Keywords:SCANNING-TUNNELING-MICROSCOPY;COMPUTER-SIMULATION;AB-INITIO;OXIDES;SPECTROSCOPY;INTERFACES;TITANATE