Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon

Abstract

The polarized electronic absorption spectra of a blue vanadium-doped zircon single crystal, grown by the flux method, has been studied by quantum chemical (CI) calculations in order to determine the position of the V 4+ dopant in the zircon host structure. Particularly, the excitation energies and polarizations of V 4+ occupying alternate positions, either the zirconium or silicon position or the interstitial site 16 g, have been considered. It is concluded that the observed electronic absorption spectra and the color of zirconblue can only be explained if the V 4+ chromophore is placed on the respective interstitial position.