Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

a b s t r a c t By using crystal field theory, the optical spectra, zero field splitting and g factors have been calculated. The defect structure for V3+ in ZnO crystal has been studied by using crystal field theory and first-principle calculations. The results show that, the V 3+ ions do not occupy the exact Zn 2+ site, but displaced along C3 axis.