Abstract
Electron paramagnetic resonance spectrum and local lattice distortion for Mn 2+ ion in Al 2O 3:Mn 2+ system have been studied by means of the complete energy matrices for electron–electron repulsion, spin–orbit coupling and ligand–field interactions. It is shown that the local lattice structure around Mn 2+ ion in Al 2O 3:Mn 2+ system exhibits an elongation distortion in the local lattice structure. The elongation distortion may be ascribed to the facts that the radius of Mn 2+ is larger than that of the host ion Al 3+, and the Mn 2+ ion will push the oxygen ligands outwards. By simulating the second- and fourth-order EPR parameters D and ( a− F) simultaneously, the bond length of the upper and lower oxygen triangle R 1 = 2.112 – 2.137 A , R 2 = 2.003 – 2.028 A , and the angles between the chemical bond length and C 3 axis θ 1 = 52.944 – 52.950 ° , θ 2 = 57.910 – 57.960 ° are determined. Furthermore, the displacements Δ Z 1 = 0.2225 – 0.2345 A for transition-metal ion and Δ Z 2 = 0.171 – 0.198 A for the distance variation between the two oxygen planes are derived.
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