Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study
Li Yan-Fang(李艳芳)a), Kuang Xiao-Yu(邝小渝)a)b)†, Gao Ming-Liang(高明亮)a), Zhao Ya-Ru(赵亚儒)a), and Wang Huai-Qian(王怀谦)a)
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
Abstract A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures. By diagonalizing the 120×120 complete energy matrices, the relationships between zero-field splitting (ZFS) parameter D and local distortion parameter $\Delta\theta$ for Cr3+ ions doped, separately, in $\alpha$- and $\beta$- alums are investigated. Our results indicate that there exists an approximately linear relationship between D and $\Delta\theta$ in a temperature range 4.2--297 K and the signs of D and $\Delta\theta$ are opposite to each other. Moreover, in order to understand the contribution of spin--orbit coupling coefficient $\zeta $ to ZFS parameter D, the relation between D and $\zeta $ is also discussed.
Received: 30 November 2008
Revised: 17 December 2008
Accepted manuscript online:
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10774103) and the
Doctoral Education Fund of Education Ministry of China (Grant No
20050610011).
Cite this article:
Li Yan-Fang(李艳芳), Kuang Xiao-Yu(邝小渝), Gao Ming-Liang(高明亮), Zhao Ya-Ru(赵亚儒), and Wang Huai-Qian(王怀谦) Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study 2009 Chin. Phys. B 18 2967
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