Prediction of Favorite Positions of Fluoride Atoms Doped in Strontium Manganite using Atomistic Simulation.

Abstract

A set of interatomic potentials has been derived for the determination of the most favorable sites of the oxygen substituted by fluorine atoms in SrMnO3. The calculations were performed using GULP code which implements interatomic potentials calculations within the ionic shell model. Initial investigations were made on SrMnO3 perovskite material. Our results for the parent SrMnO3 are in agreement with experimental data. This substitution is favorable to full Schottky disorder and the fluorine atoms are predicted to occupy sites trans to each other in the octahedron surrounding Mn.