Fine Structure of Optical Energy Levels Scheme for Ni2+ Doped in Inverted Perovskite BaLiF3

The aim of this paper is to calculate the fine structure of the optical energy levels scheme of BaLiF3: Ni2+ taken into account besides the spin-orbit interaction, also the spin-spin, orbit-orbit and spin-other-orbit interactions. The numerical theoretical crystal field parameters were computed using the model exchange charge calculations of crystal field, taking into account the effects of the covalent bond formation between the Ni2+ and F- ions. The Hamiltonian of the BaLiF3: Ni2+ system has been diagonalized in a complete basis set spanned by all wave functions of the 3d(8) electron configuration. The comparison of the calculated energy levels with experimental data gives a satisfactory agreement, which confirms the model and used method.