材料期刊网

The spin Hamiltonian parameters (the anisotropic g factors and the hyperfine structure constants) and the local structure for the rhombic Cu(2+) center in rutile (TiO(2)) are theoretically investigated using the formulas of these parameters for a 3d(9) ion in rhombically elongated octahedra. From the studies, the planar impurity-ligand bond angle is found to be about 5.8 degrees larger than that for the host Ti(4+) site due to the Jahn-Teller effect via bending the planar Cu(2+)-O(2-) bonds, which yields much smaller rhombic distortion in the impurity center. The theoretical spin Hamiltonian parameters based on the above local angular distortion show good agreement with the experimental data, and the improvement of the calculation results are also achieved as compared with those of the previous works.