Effect on the EPR and local lattice structure distortion of V3+ ion doping corundum crystal: three models studied

Abstract

This paper reports on the application of conventional models (the displacement model and the elongation model) and the four-parameter model in detecting the local molecular structure of a coordination complex. By diagonalizing the complete energy matrices, the EPR parameters and optical spectra as well as the local distortion structure for V3+ ion in the Al2O3 : V3+ system have been studied using the three models. The four-parameter model is shown to provide a significant improvement over the conventional models. Based on these calculations, it was found that when V3+ is doped in Al2O3, the distance between upper and lower ligand oxygen plane increases by 0.16097 Å and the shifts of O2− ions in the upper and lower ligand oxygen planes expand by 0.07076 Å and 0.004066 Å, respectively. To understand the detailed physical and chemical properties of the doped Al2O3, the contributions of the spin-orbit coupling to the zero-field splitting for V3+ ion are investigated.