Exchange Charge Model for Fe3+:LiAl5O8.

The aim of this paper is the theoretical investigation of Fe3+ doped in the ordered phase of LiAl5O8. We used the shell model and pair potential approximation to optimize the geometric structure of LiAl5O8. This approach enables the modeling of the crystal field parameters of LiAl5O8 and then calculates the energy levels scheme of Fe3+ ions doped in tetrahedral sites in the title crystal. Consistent crystal field analysis and the energy level splittings for LiAl5O8 doped with Fe3+ ions was performed in the frame of the exchange charge model of crystal field. The comparison of the theoretically obtained results for energy levels with the experimental data, yields satisfactory agreement and confirms the validity of the exchange charge model. [ABSTRACT FROM AUTHOR]