A computational investigation was made of the geometry and electronic structure, as well as of the migration of a H impurity, in the cubic crystal. The study was performed by using an approach which was based upon the Hartree–Fock theory, as developed for periodic systems. It was found that the H impurity formed an OH group at equilibrium. An analysis of the electron density within the defective region implied an enhancement of covalent chemical bonding.

Hydrogen Impurity in SrTiO3 - Structure, Electronic Properties and Migration. L.Villamagua, R.Barreto, L.M.Prócel, A.Stashans: Physica Scripta, 2007, 75[3], 374-8