材料期刊网

The zero-field splitting D, g factors g(\\) and g(perpendicular to) and the local structure near Fe+ on the Zn2+ site of ZnSiP2 are calculated from high-order perturbation formulas of the EPR parameters for a 3d(7) ion in tetragonally distorted tetrahedra based on the cluster approach. According to these studies, we find that the impurity-ligand bonding angle alpha1(oc), related to the fourfold axis is about 58.05degrees in the studied Fe+ impurity center, which is larger than the metal-ligand bonding angle alpha(h) (approximate to56.65degrees) in pure ZnSiP2. The EPR parameters based on the above angle alpha(loc), agree well with the observed values. The errors of the results are analyzed.