ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES

6533b7cffe1ef96bd1259858

RESEARCH PRODUCT

ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES

Eugene Heifets G. Borstel Eugene A. Kotomin Eugene A. Kotomin

subject

Surface (mathematics)Condensed matter physics Chemistry SHELL model Relaxation (NMR)Surfaces and Interfaces Condensed Matter Physics Surfaces Coatings and Films Ion Dipole Materials Chemistry Slab Perpendicular Perovskite (structure)

description

Using a shell model, for the first time the (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.

year	journal	country	edition	language
1999-12-01	Surface Review and Letters

https://doi.org/10.1142/s0218625x99001360

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