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Chin. Phys. B, 2009, Vol. 18(7): 2967-2974    DOI: 10.1088/1674-1056/18/7/058

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.
Keywords:  complete energy matrices      electron paramagnetic resonance (EPR) spectra      local structure  
Received:  30 November 2008      Revised:  17 December 2008      Accepted manuscript online: 
PACS:  76.30.Fc (Iron group (3d) ions and impurities (Ti-Cu))  
  71.70.Ch (Crystal and ligand fields)  
  71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)  
  71.20.Ps (Other inorganic compounds)  
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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