Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X= F, Cl, Br)

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	Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X= F, Cl, Br)
	M. Q. Kuang; S. Y. Wu; B. T. Song; L. L. Li; Z. H. Zhang
	2013
发表期刊	Optik
ISSN	0030-4026
卷号	124 期号:10 页码:892-896
摘要	The spin Hamiltonian parameters (g factor, the hyperfine structure constant and the superhyperfine parameters) for Cr+ in NaX (X = F, Cl and Br) are theoretically studied using the perturbation formulas of these parameters for a 3d(5) ion in octahedra. In the calculations, both the contributions from the crystal-field and the metal to ligand charge transfer mechanisms are taken into account for the g factor and the hyperfine structure constant based on the cluster approach in a uniform way. The calculation results show good agreement with the observed values. The charge transfer contribution to the g-shift Delta g (approximate to g -g(s), where g(s) approximate to 2.0023 is the spin-only value) is the same (negative) in sign and much larger in magnitude as compared with the crystal-field one. Similarly, the charge transfer contribution to the hyperfine structure constant shows the same sign and about 10% of the crystal-field one. The unpaired spin densities of the halogen ns, np sigma and np pi orbitals are uniformly obtained from the quantitative relationships with the relevant molecular orbital coefficients, which are superior to the previous treatments of fitting the experimental superhyperfine parameters. (C) 2012 Elsevier GmbH. All rights reserved.
部门归属	[kuang, min-quan ; wu, shao-yi ; song, bo-tao ; li, li-li ; zhang, zhi-hong] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; kuang, mq (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. ; mqkuang@yeah.net
关键词	Electron Paramagnetic Resonance Defect And Impurities Cr++ Nax (x = f, Cl, Br) Atomic Screening Constants Iron-group Ions Fluoride Crystals Scf Functions Nacl Conductivity Resonance Energy Films Nabr
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71295
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. Q. Kuang,S. Y. Wu,B. T. Song,et al. Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X= F, Cl, Br)[J]. Optik,2013,124(10):892-896.
APA	M. Q. Kuang,S. Y. Wu,B. T. Song,L. L. Li,&Z. H. Zhang.(2013).Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X= F, Cl, Br).Optik,124(10),892-896.
MLA	M. Q. Kuang,et al."Theoretical studies of the spin Hamiltonian parameters for Cr+ in NaX (X= F, Cl, Br)".Optik 124.10(2013):892-896.