中国物理B ›› 2009, Vol. 18 ›› Issue (4): 1586-1593.doi: 10.1088/1674-1056/18/4/049

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Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl6)4- coordination complex in MCl:V2+ (M=Na, K, Rb) systems

祁林1, 柴瑞鹏1, 段美玲1, 张彩霞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, Academia Sinica, Shenyang 110016, China
  • 收稿日期:2008-10-27 修回日期:2008-11-14 出版日期:2009-04-20 发布日期:2009-04-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10774103) and the Doctoral Education Fund of the Education Ministry of China (Grant No 20050610011).

Investigations of the electron paramagnetic resonance parameters and the tetragonal local structure for (VCl6)4- coordination complex in MCl:V2+ (M=Na, K, Rb) systems

Qi Lin(祁林)a), Kuang Xiao-Yu(邝小渝)a)b)†, Chai Rui-Peng(柴瑞鹏)a), Duan Mei-Ling(段美玲)a), and Zhang Cai-Xia(张彩霞)a)   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b International Centre for Materials Physics, Academia Sinica, Shenyang 110016, China
  • Received:2008-10-27 Revised:2008-11-14 Online:2009-04-20 Published:2009-04-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10774103) and the Doctoral Education Fund of the Education Ministry of China (Grant No 20050610011).

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摘要： By simulating the electron paramagnetic resonance (EPR) and optical spectra on the basis of the 120× 120 complete energy matrix, this paper determines the local lattice structure parameters R1 and R2 for MCl:V2+ (M=Na, K, Rb) systems at 77 K, 195 K and RT (room temperature 295 K or 302 K), respectively. The theoretical results indicate that there exists a compressed distortion in MCl:V2+ systems. Meanwhile, it finds that the structure parameters R1 , R2 and |Δ R |(= R1 - R2 ) increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter D vs. Δ R is approximately linear. Finally, the effects of orbital reduction factor k on the g factors for the three systems have been discussed.

关键词: complete energy matrix, EPR parameters, (VCl6)4- coordination complex, local structure

Abstract: By simulating the electron paramagnetic resonance (EPR) and optical spectra on the basis of the 120$\times $120 complete energy matrix, this paper determines the local lattice structure parameters $R_1 $ and $R_2 $ for  MCl:V$^{2 + }$ (M=Na, K, Rb) systems at 77 K, 195 K and RT (room temperature 295 K or 302 K), respectively. The theoretical results indicate that there exists a compressed distortion in MCl:V$^{2 + }$ systems. Meanwhile,  it finds that the structure parameters $R_1 $, $R_2 $ and $\left| {\Delta R} \right|$ ($ = R_1 - R_2 )$ increase with the rising temperature. Subsequently, from the analysis it concludes that the relation of EPR parameter  $D$ vs. $\Delta R$ is approximately linear. Finally, the effects of orbital reduction factor $k$ on the $g$ factors for the three systems have been discussed.

Key words: complete energy matrix, EPR parameters, (VCl6)4- coordination complex, local structure

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

  • 76.30.Fc
61.66.Fn (Inorganic compounds) 71.18.+y (Fermi surface: calculations and measurements; effective mass, g factor) 71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)