Papers by Author: Bo Tao Song

Abstract: The Knight shifts and hyperfine structure constants of Tl₂Ba₂CuO_6+y are theoretically studied from the high order perturbation formulas of these quantities for a tetragonally elongated octahedral 3d⁹ cluster. The calculation results reveal good agreement with the observed values. The obvious anisotropies of the Knight shifts can be ascribed to the local tetragonal elongation of the Cu²⁺ site. The results and the local structure of the system are discussed.

Abstract: The EPR parameters and the local structure for Co2+ in ZnO are deduced from the perturbation formulas of these parameters for a 3d7 ion in a trigonally distorted tetrahedron. The ligand orbital and spin-orbit coupling contributions are taken into account uniformly from the cluster approach in view of the covalency of the system. The impurity V3+ is found not to locate exactly on the Zn2+ site but to experience a small displacement of 0.04 Ǻ away from the ligand triangle, along the C3 axis. The theoretical EPR parameters based upon the above impurity displacement are in good agreement with the observed values.