Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4)

Abstract

A theoretical description of crystal effects induced by the presence of impurity centers V 4+ entering the dodecahedral and tetrahedral sites of ZrSiO 4 is presented. The computation of the electronic structure and equilibrium geometry of the impurity center in the ionic crystal is carried out using an extension of the ab initio perturbed ion method. This theoretical model consists of a new type of cluster-in-the-lattice scheme that involves the rigorous quantum mechanical solution of clusters of varying size embedded in a quantum crystal lattice