By Akaike H.
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4. 994, J 120e. There are six formula units in one unit cell. In Al2O3 Ti3+ ions occupy the Al3+ position with trigonal symmetry, which is reflected in the structure of the crystal field Hamiltonian: only the B20 , B40 , B43 CFP are not zero in this case (the calculated values of other CFPs are either 0 or not greater than few cm–1, which is just the computational artifact). The trigonal crystal field splits the 2T2 level into 2E and 2A1 levels, with the orbital singlet 2A1 being the ground state (we note here that this order of the energy levels obtained in our calculations, is inverted with respect to the energy level scheme proposed in Ref.
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A analysis of the minimum AIC procedure by Akaike H.