Influence of calcium substitution on defect disorder in barium titanate by atomistic simulation

In this work, classical atomistic simulation was employed to study the intrinsic disorder influenced by calcium substitution in BaTiO3 structure. The defects were modeled using the Mott-Littleton approximation, in which: a spherical region of the lattice surrounding the defect is treated explicitly, all interactions are considered, and more distant parts of the lattice are treated using a continuum approach. Frenkel, Schottky, pseudo-Schottky and anti-Schottky defects in Ba1-xCaxTiO3 (x = 0-1) were investigated. It was found that the most probable defects to occur in this system are CaO pseudo-Schottky defect and the incorporation of Ca-Ti '' with compensation by oxygen vacancy.