中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2967-2974.doi: 10.1088/1674-1056/18/7/058

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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

李艳芳1, 高明亮1, 赵亚儒1, 王怀谦1, 邝小渝2   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 收稿日期:2008-11-30 修回日期:2008-12-17 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    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).

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)   

  1. 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
  • Received:2008-11-30 Revised:2008-12-17 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    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).

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摘要： 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 Δθ for Cr3+ ions doped, separately, in α- and β- alums are investigated. Our results indicate that there exists an approximately linear relationship between D and Δθ in a temperature range 4.2--297~K and the signs of D and Δθ are opposite to each other. Moreover, in order to understand the contribution of spin--orbit coupling coefficient ζ to ZFS parameter D, the relation between D and ζ is also discussed.

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.

Key words: complete energy matrices, electron paramagnetic resonance (EPR) spectra, local structure

中图分类号:  (Iron group (3d) ions and impurities (Ti-Cu))

  • 76.30.Fc
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)