A computational study was made of point defects in strontium titanate and of the antiferrodistortive phase transition in this material. The simulations included atomic structure optimizations using both empirical and local density approximation plane-wave pseudopotential methods. Results concerning the relaxed atomic geometries, electron densities of states and Mulliken charges were reported. The results indicated that the O vacancy could have a destabilizing influence upon the cubic structure.

Ab Initio and Classical Simulations of Defects in SrTiO3. R.Astala, P.D.Bristowe: Computational Materials Science, 2001, 22[1-2], 81-6