[en] Atomistic static computer simulation techniques have been applied to derive a new set of interatomic potential parameters for some ionic binary oxides. Computational techniques based on the minimization of the crystal energy with respect to atomic coordinates have been employed. Crystal properties, intrinsic (Schottky and Frenkel) defects are calculated and compared with experimental results to check the reliability of our potential models. Computer simulation has been applied to investigate the perfect and defect properties of distorted perovskite, LaFeO/sub 3/ oxide. First of all, potential parameters are derived to reproduce the crystal structure and lattice properties. Solution and related defect energies are calculated for the dopant cations to be substituted at the lattice sites. From these energies related defects for charge compensation mechanism and most favorable site to be occupied by the dopant ions in the host can be predicted. (author)