Study on the ground-state splitting and the local lattice distortion of α-Al2O3：Fe3+ system

Abstract

Electron paramagnetic resonance (EPR) spectra for Fe3+ in sapphire were measured and studied by Scholz and Buzaré in 2002. Their analysis shows that the ground-state splitting for Fe3+ in sapphire may be associated with two distortion angles Δθ and Δφ. By diagonalizing 252×252 complete energy matrix for the d5 configuration ion in C3 symmetry ligand-field, in this paper a systematic investigation about the ground-state splitting for Fe3+ in sapphire is given. Our results indicate that the 6A1 ground-state splitting are sensitively dependent on the local lattice distortion along the two directions, respectively, which supports the Scholz and Buzaré’s opinion. Meanwhile, by simulating the optical spectra and the EPR spectra for Fe3+ in sapphire, the local lattice distortion parameter Δθi can be obtained.