材料期刊网

A method of crystal-field theory for the calculations of both the optical spectra and EPR parameters of d5 ions by a scheme with a single determinant basis adapted to the double group chain O(h)* (O*, T(d)*) superset-of D4* (D2d*) superset-of D2* superset-of C2* is presented, with which the optical and magnetic problems of d5 ions in most crystal systems can be treated in a unified manner. The secular matrices involved are of order 126, but each basis function is merely a single Slater determinant, so the procedure of constructing matrices can be extremely simplified.