Theoretical interpretation of optical and EPR spectra and the substitutional site of ferroelectric LiNbO3:Ni2+ crystal

The optical absorption spectrum, zero-field splitting (ZFS) and EPR g factor of LiNbO3:Ni2+ are explained uniformly on the basis of complete energy matrix diagonalization procedure (CDP) and Zhaoʹs self-consistent field (SCF) d-orbit of free Ni2+ ions. The agreement between the calculated results and the experimental data shows quantitatively that impurities Ni2+ replace the Nb5+ rather than Li+ sites in LiNbO3:Ni2+.