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Based on the defect model that the impurity Cu 2+  in TiO 2  on the octahedral Ti 4+  site is associated with one oxygen vacancy VO along the  C  2  axis, the electron paramagnetic resonance (EPR) parameters, i. e., the  g  factors  gi  ( i  =  x ; y ;  z ) and the hyperfine structure constants  At , of the Cu 2+ -VOcenter in TiO2 are calculated by using the perturbation formulas of these parameters for a 3d 9  ion in a rhombically elongated octahedra. From this study, the impurity Cu 2+  is found to be away from VO by a distance D z  (≈ 0:33 Å) along the  C 2 axis, meanwhile the four O 2-  ions in the plane perpendicular to the  C 2 axis may be shifted by D x  (≈ 0:28 Å) towards VO due to the electrostatic interaction between these ions and VO. The theoretical results based on the above local structure distortions show good agreement with the experimental data.

zeitschrift für naturforschung a

Theoretical Studies on the Local Structure and Electron Paramagnetic Resonance Parameters for Cu 2+  Centers in TiO 2  with one Oxygen Vacancy Adjacent