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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
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O737[理学—晶体学] O614.33[理学—无机化学;理学—化学]
  • 作者机构：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China, [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • 相关基金：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）.
作者： 李艳芳[1], 邝小渝[1,2], 高明亮[1], 赵亚儒[1], 王怀谦[1]
关键词： 电子顺磁共振, 配位场理论, 硫酸盐, 角谱, 结构, 协调, 工作温度范围, 铬, complete energy matrices, electron paramagnetic resonance （EPR） spectra, local structure
中文摘要：

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 △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ 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.

英文摘要：

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 △θ for Cr^3＋ ions doped,separately,in α- and β- alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ 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.

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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
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  • 被引量:406