|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
|Abstract||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.|
; 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.
|Keyword||Electron Paramagnetic Resonance
Defect And Impurities
Nax (x = f,
Atomic Screening Constants
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.
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.
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.
|Files in This Item:||
||There are no files associated with this item.
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.