Papers by Author: Shao Yi Wu

Abstract: The isotropic g factor and hyperfine structure constant for Ir⁴⁺ in CdO are theoretically studied from the perturbation formulas of these parameters for an octahedral 5d⁵ cluster based on the cluster approach. The calculated results show good agreement with the experimental data. The ligand orbital contributions should be taken into account due to significant covalency of the system with high impurity valence state even in the oxide.

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 g factors for the cubic Fe⁺ centers in LiF and NaF are theoretically investigated from the perturbation formula of the g factor for an octahedral 3d⁷ cluster including the contributions from the ligand orbital and spin-orbit coupling interactions. The increasing order of the g factor (i.e., LiF < NaF) can be ascribed to the decrease in covalency and the strength of cubic crystal-field of the systems. The validity of the results is discussed.

Abstract: The spin Hamiltonian parameters (g factors and the hyperfine structure constants) for the octahedral interstitial Fe⁰ and Mn in silicon are theoretically investigated using the perturbation formulas of these parameters for a 3d⁸ ion under octahedral environments based on the cluster approach. The theoretical results show good agreement with the experimental data, and the ligand contributions should be considered due to the strong covalency of the systems. The interstitial occupation of the above novel 3d⁸ impurities of rare valence states in silicon is discussed.

Abstract: The Spin Hamiltonian Parameters (the G Factors and the Superhyperfine Parameters) for the Tetragonal [Fe(CN)₄Cl₂]^5- Complex in Nacl Are Theoretically Investigated from the Perturbation Formulas of these Parameters for a Low Spin (S=1/2) 3d⁷ Ion in Tetragonally Elongated Octahedra. this Impurity Center Is Attributed to the Substitutional Fe²⁺ (in the Form of [Fe(CN)₆]^4–) on Host Na+ Site Reduced by Capturing One Electron during the X-Ray Irradiation Process, with the Two Axial Ligands CN– Replaced by Two Cl–. since the Crystal Fields of the Axial Ligands Cl– Are Weaker than those of the Perpendicular Ligands CN–, the [Fe(CN)₄Cl₂]^5- Complex Exhibits a Tetragonally Elongated Octahedron. this System Shows the Low Spin S=1/2 of the Strong Crystal Field Case, which Is Unlike the High Spin S=3/2 of the Weak and Intermediate Crystal Field Case for Fe⁺ in Conventional Chlorides. the Theoretical Spin Hamiltonian Parameters Are in Reasonable Agreement with the Experimental Data, and the Results Are Discussed.

Abstract: The defect structure for Ni3+ in ZnO crystal is theoretically investigated using the perturbation formulas of the spin Hamiltonian parameters for a 3d7 ion in trigonally distorted tetrahedra. In view of the significant covalency of the system due to the high valence state of Ni3+, the ligand orbital and spin-orbit coupling contributions are taken into account in a uniform way based on the cluster approach. The impurity Ni3+ is found not to occupy the ideal Zn2+ site in ZnO but to undergo the small axial displacement of about 0.044 Ǻ away from the oxygen triangle along the C3 axis. The theoretical spin Hamiltonian parameters based on the above impurity displacement show good agreement with the experimental data. The defect structure of this impurity center is compared with that for the similar Fe3+ in ZnO.

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.

Abstract: The electron paramagnetic resonance (EPR) parameters g factor and the hyperfine structure constant A factor for the substitutional Rh+ in NaCl are theoretically studied from the perturbation formulas of these parameters for a 4d8 ion in cubic octahedra. In these formulas, the ligand orbital and spin-orbit coupling contributions which were normally omitted in the previous studies are taken into account using the cluster approach. The calculated g and A factors are in good agreement with the experimental data. The ligand contributions to the EPR parameters are somewhat important and should be considered in the analysis of the EPR spectra for a 4d8 ion in chlorides. The local structure of this center is also discussed.

Abstract: The axial shift and the spin Hamiltonian parameters (zero-field splitting D, the g factors and the hyperfine structure constants A// and A) for Mn2+ in a CdS crystal are studied theoretically in this work. The calculations are carried out by using the perturbation formulae of these parameters for a 3d5 ion under trigonally distorted tetrahedra based upon the cluster approach, where the ligand orbital and spin-orbit coupling contributions are taken into account in a uniform way. From the studies, the impurity Mn2+ is found not to occupy the host Cd2+ site exactly but to experience a small outward shift of 0.018 Å away from the ligand triangle along the C3 axis. The above impurity axial shift leads to a much smaller trigonal distortion than the host Cd2+ site in CdS. The calculated spin Hamiltonian parameters are in reasonable agreement with the experimental data.

Abstract: The spin Hamiltonian parameters (anisotropic g-factors and the hyperfine structure constants) and defect structure for Pt3+ in MgO are theoretically investigated by using the perturbation formulas of these parameters for a 5d7 ion in a tetragonally elongated octahedron. This impurity center is attributed to substitutional Pt3+ on host Mg2+ sites, and the [PtO6]9 cluster suffers a relative elongation of 0.08Å along the C4 axis due to the Jahn-Teller effect. In the calculations, the contributions arising from the ligand orbital and spin-orbit coupling interactions and the Jahn-Teller elongation are taken into account using the cluster approach. The calculated spin Hamiltonian parameters based upon the above defect structure show good agreement with the observed values.