Theoretical studies on the SH parameters and local distortion structure of KCl:Ag2+ crystal

被引：1
|
作者：
Li, W. L. [1 ]
Li, X. M. [1 ,2 ]
Feng, W. L. [1 ,3 ,4 ]
Yang, W. J. [2 ]
Tao, C. Y. [1 ]
机构：
[1] Chongqing Univ, Key Lab Optoelect Technol & Syst, Minist Educ, Coll Optoelect Engn, Chongqing 400044, Peoples R China
[2] Chongqing Univ, Coll Chem & Chem Engn, Chongqing 400044, Peoples R China
[3] Chongqing Univ Technol, Dept Appl Phys, Chongqing 400054, Peoples R China
[4] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 01期
基金：
美国国家科学基金会;
关键词：
Crystal- and ligand-field theory; Spin-Hamiltonian (SH) parameters; Distortion structure; Ag2+; KCl; SPIN-HAMILTONIAN PARAMETERS; ATOMIC SCREENING CONSTANTS; SINGLE-CRYSTALS; PARAMAGNETIC-RESONANCE; EPR PARAMETERS; SCF FUNCTIONS; IONS; SPECTRA; FIELD; TEMPERATURE;
D O I：
10.1016/j.physb.2010.10.014
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Complete diagonalization of the energy matrix and high order perturbation formulae of spin-Hamiltonian (SH) parameters possessing D-4h symmetry for the 4d(9) ion based on the crystal- and ligand-field theory in tetragonal symmetry are expressed and applied to the study of local distortion structure of the KCl:Ag2+ crystal. The calculated results agree well with experimental findings. Both complete diagonalization of energy matrix and high order perturbation approach are appropriate for the investigations of SH parameters of 4d9 ions in tetragonal crystals. Tetragonal distortion due to the Jahn-Teller effect for the tetragonal Ag2+ center at the K+ site of KCl crystal is also acquired from the calculations. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：56 / 58
页数：3
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