Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H_2O)_6]^(3+) coordination complex in the sulfate alums series:a ligand field theory study  

作　　者：李艳芳 邝小渝 高明亮 赵亚儒 王怀谦 

机构地区：[1]Institute of Atomic and Molecular Physics,Sichuan University [2]International Centre for Materials Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2009年第7期2967-2974,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No 10774103);the Doctoral Education Fund of Education Ministry of China (Grant No 20050610011)

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.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.

关 键 词：complete energy matrices electron paramagnetic resonance （EPR） spectra local structure 

分 类 号：O482.533[理学—固体物理]