6533b7d5fe1ef96bd126504a

RESEARCH PRODUCT

Theoretical Simulations of Surface Relaxation for Perovskite Titanates

Eugene A. KotominPatrick W. M. JacobsG. BorstelEugene HeifetsWilliam A. Goddard

subject

Surface (mathematics)Materials scienceMolecular physicsIonCondensed Matter::Materials Sciencechemistry.chemical_compoundDipolechemistryComputational chemistryAb initio quantum chemistry methodsStrontium titanateRelaxation (physics)Thin filmPerovskite (structure)

description

The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films Using a semiempirical 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 perpendicular to the surface are calculated for different surface terminations. Surface relaxation is found much larger for the (110) surface. Our results for the (100) surfaces are compared with ab initio calculations and LEED experiments.

yearjournalcountryeditionlanguage
2000-01-01
https://doi.org/10.1007/978-94-011-4030-0_21