Unified calculation of optical and EPR spectral data for Cr3+-doped KAl(MoO4)2 crystal

被引：6

作者：

Mei, Yang ^{[1
,3
]}

Peng, Ren-Ming ^{[1
]}

Zheng, Wen-Chen ^{[2
]}

Wei, Cheng-Fu ^{[1
]}

机构：

[1] Mianyang Normal Univ, Sch Phys & Elect Engn, Mianyang 621000, Peoples R China

[2] Sichuan Univ, Dept Mat Sci, Chengdu 610064, Peoples R China

[3] Mianyang Normal Univ, Res Ctr Computat Phys, Mianyang 621000, Peoples R China

来源：

OPTICAL MATERIALS | 2015年 / 39卷

关键词：

Optical spectrum; Electron paramagnetic resonance; Crystal- and ligand-field theory; Cr3+; KAl(MoO4)(2); SPIN-HAMILTONIAN PARAMETERS; ATOMIC SCREENING CONSTANTS; EXCHANGE CHARGE MODEL; SPECTROSCOPIC PROPERTIES; LUMINESCENT PROPERTIES; TRIGONAL DISTORTIONS; ALPHA-LIIO3; CRYSTALS; SUPERPOSITION MODEL; MOLYBDATE CRYSTALS; SCF FUNCTIONS;

D O I：

10.1016/j.optmat.2014.11.032

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper reports an unified calculation of optical and EPR spectral data for Cr3+ ion at the trigonal Al3+ site of KAl(MoO4)(2) crystal from the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model. In this model, differing from that in the conventional crystal-field theory, not only the contributions from the spin-orbit parameter of central d(n) ion, but also those from the spin-orbit parameter of ligand ion via covalence effect are taken into account. The calculation shows that by using only three adjustable parameters, the observed twelve optical and EPR spectral data (nine optical band positions and three EPR parameters g(parallel to), g(perpendicular to) and D) are reasonably explained in a unified way with this method. The results are discussed. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：232 / 234

页数：3

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