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Theoretical Investigations of the EPR Parameters of Ti

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Theoretical Investigations of the EPR Parameters of Ti

3+

in Beryl Crystal

Wen-Chen Zhenga,c, Qing Zhoua, Xiao-Xuan Wua,b,c, and Yang Meia

aDepartment of Material Science, Sichuan University, Chengdu 610064, People’s Republic of China

bDepartment of Physics, Civil Aviation Flying Institute of China, Guanghan 618307, People’s Republic of China

cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China

Reprint requests to W.-C. Z.; Fax: +86-28-85416050; E-mail: zhengwc1@163.com Z. Naturforsch. 61a, 286 – 288 (2006); received November 23, 2005

The EPR parameters (g factors g, g⊥ and hyperfine structure constants A, A⊥) of Ti3+ ion at the sixfold coordinated Al3+site with trigonal symmetry in beryl crystal are calculated by the third- order perturbation formulas of 3d1ions in a trigonal octahedron. In the calculations, the crystal-field parameters are obtained by the superposition model, and the impurity-induced local lattice relaxation (which is similar to that found for Fe3+in beryl) is considered. The calculated EPR parameters (and also the optical spectra) are in reasonable agreement with the experimental values.

Key words: Electron Paramagnetic Resonance; Crystal- and Ligand-Field Theory;

Local Lattice Distortion; Ti3+; Beryl.

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