EPR Theoretical Study Of Lattice Local Structure For Fe～(3+) Centers In Zinc Oxide

A lot of studying have shown that the EPR ground-state zero-field splitting of the doped system have a close relation with lattice local structure after doped. In the present work, firstly we introduce method of building complete energy matrix of d⁵ configuration ion in trigonal symmetry as well as EPR theory. Then, by diagonlizing of the complete energy matrix of ds configuration ion in trigonal symmetry, we established a theoretical method for studying the inter-relation between electronic and molecular structure (i.e. the EPR ground-state zero-field splitting of the doped system have a close relation with lattice local structure after doped). Using this method, considering the second-order and fourth-order EPR parameters D and (a-F) simultaneously, we study the EPR theoretical study of lattice local structure for Fe³⁺ in ZnO: Fe³⁺ system. The results indicate that the local lattice structure around tetrahedral Fe³⁺ centers exhibits a compression distortion, we found that not only the radius of Fe³⁺ ion effect the lattice local structure but also the effective charge of Fe³⁺ ion, after Fe³⁺ ion instead of the host ion in the crystals. Finally the lattice local structure have a trend to the (FeO₄)^5- cluster.