Investigations of the optical band positions, EPR parameters and defect structure for the trigonal Cr3+ - Li+ centre in CsMgCl3 crystal

被引：4
|
作者：
Xiao-Wu, Li [1 ]
Yang, Mei [1 ,3 ]
Wen-Chen, Zheng [2 ]
Chen-Fu, Wei [1 ]
机构：
[1] Mianyang Normal Univ, Sch Phys & Elect Engn, Mianyang, Peoples R China
[2] Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China
[3] Mianyang Normal Univ, Res Ctr Computat Phys, Mianyang, Peoples R China
来源：
MOLECULAR PHYSICS | 2015年 / 113卷 / 23期
关键词：
optical spectrum; electron paramagnetic resonance; crystal- and ligand-field theory; defect structure; CsMgCl3: Cr3+; UP-CONVERSION LUMINESCENCE; ATOMIC SCREENING CONSTANTS; ELECTRON-SPIN RESONANCE; LINEAR-CHAIN LATTICES; TEMPERATURE-DEPENDENCE; UNIFIED CALCULATIONS; CROSS-RELAXATION; SINGLE-CRYSTAL; SCF FUNCTIONS; METAL-IONS;
D O I：
10.1080/00268976.2015.1062929
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A unified calculation of optical band positions and electron paramagnetic resonance (EPR) (or spin-Hamiltonian) parameters for the trigonal Cr3+-Li+ centre in CsMgCl3 crystal is made by using the complete diagonalisation (of energy matrix) method based on the two-spin-orbit-parameter model. In this model, the contributions from the spin-orbit parameter of central d(n) ion and that of ligand ion are included. From the calculation, the 11 observed optical and EPR data (eight optical band positions and three EPR parameters g(//), g(perpendicular to), D) are reasonably explained with five adjustable parameters and the defect structure of the Cr3+-Li+ centre (which is consistent with the expectation based on the electrostatic interaction) in CsMgCl3 is acquired. The results are discussed.
引用
收藏
页码：3796 / 3800
页数：5
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