Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4

IMR OpenIR

	Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4
	Chai, Rui-Peng; Hao, Dan-Hui; Kuang, Xiao-Yu; Liang, Liang; scu_xykuang@163.com
	2015
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	150 页码:829-836
摘要	The dependences of the EPR parameters on the local distortion parameters Delta theta and Delta R as well as the crystal-field parameters have been studied by diagonalizing the 364 x 364 complete energy matrices for a tetragonal Er3+ centre in the YVO4 and ScVO4 crystals. The results show that the local distortion angle Delta theta and the fourth-order crystal-field parameter (A) over bar (4) are most sensitive to the EPR g-factors g(parallel to) and g(perpendicular to), whereas the local distortion length Delta R and the second-order parameter (A) over bar (2) are less sensitive to the g-factors. Furthermore, we found that the abnormal EPR g-factors for the Er3+ ion in the ScVO4 may be ascribed to the stronger nephelauxetic effect and covalent bonding effect, as a result of an expanded local distortion for the Er3+ centre in the ScVO4 crystal. Simultaneously, the contributions of the J-J mixing effects from the terms of excited states to the EPR parameters have been evaluated quantitatively. (C) 2015 Elsevier B.V. All rights reserved.
部门归属	[chai, rui-peng ; liang, liang] xian univ architecture & technol, dept phys, xian 710055, peoples r china ; [hao, dan-hui] xian univ architecture & technol, hua qing coll, xian 710043, peoples r china ; [kuang, xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china ; [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china
关键词	Epr Parameters Local Lattice Structure Covalent Bonding Effect J-j Mixing Effect
资助者	National Natural Science Foundation of China [10974138]; Foundation of Xi'an University of Architecture and Technology [DB12067]
收录类别	sci
语种	英语
WOS记录号	WOS:000361774900098
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75212
专题	中国科学院金属研究所
通讯作者	scu_xykuang@163.com
推荐引用方式 GB/T 7714	Chai, Rui-Peng,Hao, Dan-Hui,Kuang, Xiao-Yu,et al. Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2015,150:829-836.
APA	Chai, Rui-Peng,Hao, Dan-Hui,Kuang, Xiao-Yu,Liang, Liang,&scu_xykuang@163.com.(2015).Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,150,829-836.
MLA	Chai, Rui-Peng,et al."Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er3+ centres in YVO4 and ScVO4".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 150(2015):829-836.