A method, based upon a combination of molecular dynamics, Monte Carlo and energy minimization techniques, was developed in order to determine the distribution of mobile ions in heavily defective oxides. It was applied to a superionic lithium lanthanum titanate perovskite, and showed how the lattice A-sites became segregated into 2 sub-lattices. One of them was rich in La, while the other was rich in Li and vacancies. An inherent instability of the static structure, and the presence of a 3-D tunnel structure, were found.

Approaching the Structure of Heavily Defective Ionic Oxides through Atomistic Modeling. A.R.Ruiz-Salvador, M.F.Garcia-Sanchez, M.O’Reilly-Lukin, D.W.Lewis, A.Gomez: Physica Status Solidi C, 2005, 2[10], 3521-4