Computer simulation studies of ionic solids by employing static modelling techniques

Atomistic simulation techniques have been applied to investigate the perfect and defect properties of ionic solid using the energy minimization procedures. First of all, potential parameters are derived to reproduce the crystal structure and lattice properties (lattice energy, elastic and dielectric constant). After deriving reliable potentials, defect energies are calculated using the two region approach based on the Mott-littleton approximation. The materials investigated are perovskite type, ABO/sub 3/ structured (SrTiO/sub 3/) and high T/sub c/ superconducting (La/sub 2/CuO/sub 4/) oxides. Among the properties considered are the fundamental isolated defects and defect structure associated with cation impurities. Solution and related defect energies are calculated for the dopant cations to be substituted at the lattice sites. From these energies we can predict the most favourable site to be occupied by the dopant ions in the host lattice and related defects for charge compensation mechanism. (author)