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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
Source PublicationOptik
ISSN0030-4026
Volume124Issue:10Pages:892-896
AbstractThe 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.
description.department[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
KeywordElectron 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
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71295
Collection中国科学院金属研究所
Recommended Citation
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.
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