ATOMISTIC SIMULATION OF SRTIO3(001) SURFACE RELAXATION

The (001) surface relaxation of the cubic: perovskite SrTiO3 crystal h as been studied using the shell model. The positions of atoms in sever al surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that Ti4+, Sr2+ and O2- ions i n six near-surface layers are displaced differently from their crystal line sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Cal culated atomic displacements are compared with LEED experimental data.