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Investigations of the EPR g Factors of NaCrS

2

and NaCrSe

2

Xiao-Xuan Wua,b,c, Wen-Chen Zhengb,c, Qing Zhoub, and Yang Meib

aDepartment of Physics, Civil Aviation Flying Institute of China, Guanghan 618307, P. R. China

bDepartment of Material Science, Sichuan University, Chengdu 610064, P. R. China

cInternational Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P. R. China

Reprint requests to Dr. W.-C. Z; E-mail: zhengwcl@163.com Z. Naturforsch. 60a, 369 – 372 (2005); received January 4, 2005

The EPR g factors of Cr3+in NaCrS2and NaCrSe2crystals are calculated from the high-order perturbation formulas based on the one-spin-orbit (SO)-coupling-parameter (i. e., the SO-coupling- parameter of the central 3dnion) as well as the two-SO-coupling-parameter (i. e., the SO-coupling- parameter of the 3dn ion and that of ligands) models for 3dn ions in cubic octahedral sites. The calculated results (in particular for NaCrSe2) based on the two-SO-coupling-parameter model are closer to the observed values than those based on the one-SO-coupling-parameter model, suggesting that for calculations of the g factor of 3dnions in covalent crystals the two-SO-coupling-parameter model is preferable to the one-SO-coupling-parameter model. The reasonableness of the calculated results from the two-SO-coupling-parameter model is discussed.

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

Spin-orbit Coupling; Cr3+; NaCrS2; NaCrSe2.

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