Theoretical study of the local lattice structure for Mn2+in the K2MgF4:Mn2+system

被引：1
|
作者：
Jiao, Z. -Y. [1 ]
Ma, S. -H. [1 ]
Kuang, X. -Y. [2 ]
Zhang, X. -Z. [1 ]
Wang, T. -X. [1 ]
机构：
[1] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Peoples R China
[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
MOLECULAR PHYSICS | 2009年 / 107卷 / 01期
基金：
中国国家自然科学基金;
关键词：
ZFS parameters; complete energy matrices; local lattice structure; ELECTRON-PARAMAGNETIC-RESONANCE; TL2ZNF4; CRYSTALS; FE-3+ CENTERS; EPR-SPECTRA; ION; FIELD;
D O I：
10.1080/00268970802698648
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 detailed theoretical method for studying the local lattice structure of Mn2+ ions in the (MnF6)4- coordination complex is presented. Based on the complete energy matrices for a d5 configuration ion in a tetragonal ligand field, the relationship between the defect structure and the zero-field splitting (ZFS) parameters are derived. By analysing the ZFS parameters of Mn2+ located at the tetrahedral site in the K2MgF4 crystal, the local lattice structure of the K2MgF4:Mn2+ system was investigated. From our calculations, local lattice structure parameters R1 = 2.0385A and R2 = 2.0558A at room temperature (295 K) and R1 = 1.9253A and R2 = 1.9329A at low temperature (4.2 K) were determined.
引用
收藏
页码：37 / 41
页数：5
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