A crystal potential was developed for this material and was used to calculate the intrinsic defect properties of the room-temperature cubic phase. Interactive potentials for a number of univalent, divalent, trivalent and tetravalent metal ions, with O2-, Sr2+ and Ti4+, were derived by using calculations of the ionic charge densities and the conserved density approximation. Kinetic-energy, exchange and correlation contributions to the total interaction energy were approximated by using the corresponding contributions to an electron gas having the same charge density as the sum of the two SCF ionic charge densities at each separation. The impurity-host lattice potentials were then used to calculate solubilities and possible mobilities of the substituents.

Point Defect Energies for Strontium Titanate: a Pair-Potentials Study. J.Crawford, P.Jacobs: Journal of Solid State Chemistry, 1999, 144[2], 423-9