Theoretical explanations of g factors of the first excited 2E state for Al2O3 : Mn4+ system

By using the complete diagonalization method (CDM), the zero field splitting (ZFS) and gg factors of the ground state (A24) and the first excited state (E2) for Mn4+ ion in Al2O3 crystal are theoretically explained systematically. In our investigations, the spin–spin (SS), spin–other-orbit (SOO) and orbit–orbit (OO) interactions, which were omitted in most of the previous works, are taken into account. The calculated results show good agreement with the observed values. Also the contributions to the gg factors of E2 state from SS, SOO and OO interactions are discussed.