G-FACTOR FORMULAS OF 3D(5) IONS IN TRIGONAL-SYMMETRY FIELDS AND THEIR APPLICATIONS

摘要

The g-factor formulas of 3d(5) ions in C-3v symmetry are developed based on the equivalence between the phenomenological spin Hamiltonian and the microscopic Zeeman interaction. The formulas are universal ones and do not depend on the specific interaction model. Diagonalization of the complete Hamiltonian within the whole 3d(5) configuration yields the theoretical zero-field splitting D, a, a-F, and g factors. The results for Mn2+ at the Li+ site in LiNbO3 agree well with the experimental data. The Mn2+(Li)-O2- average bond length deduced (R = 2.0217 Angstrom) is comparable with those obtained from extended x-ray-absorption fine structure measurements, namely (2.06 +/- 0.05) Angstrom. The d-d transition bands and EPR a value predicted can be verified by further experiments. [References: 31]