Journal
SURFACE SCIENCE
Volume 462, Issue 1-3, Pages 19-35Publisher
ELSEVIER
DOI: 10.1016/S0039-6028(00)00603-8
Keywords
atomistic dynamics; single crystal surfaces; surface relaxation and reconstruction; surface structure, morphology, roughness, and topography
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The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the(100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The surface energy for the Ba-, Sr-, TiO-terminated (110) surfaces is found to be much larger than that for the (100) surface. 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. (C) 2000 Elsevier Science B.V. All rights reserved.
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