Atomistic simulation of surface relaxation
- 1 June 1998
- journal article
- letter
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 10 (21), L347-L353
- https://doi.org/10.1088/0953-8984/10/21/003
Abstract
The (001) surface relaxation of the cubic perovskite crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that , and ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Calculated atomic displacements are compared with LEED experimental data.Keywords
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