First-principles calculations of the V3+ absorption spectra in LiAlO2 and LiGaO2

Abstract The systematic first-principles analysis of the energy level schemes and ground state absorption (GSA) of the V3+ ion in two oxide crystals LiAlO2 and LiGaO2 was performed. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron method (DV-ME) [K. Ogasawara, T. Iwata, Y. Koyama, T. Ishii, I. Tanaka, H. Adachi, Phys. Rev. B 64 (2001) 115413] was used in the calculations. The method is based on the numerical solution of the Dirac equation; no phenomenological parameters are used in the calculations. As a result, complete energy level schemes of V3+ ion and its absorption spectra in both crystals were calculated, assigned and compared with experimental data.