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Theoretical study of spin singlets contributions to zero-field splitting and local lattice structure of Cr2+ in CdGa2S4
- Source :
-
Journal of Alloys & Compounds . Sep2009, Vol. 484 Issue 1/2, p472-476. 5p. - Publication Year :
- 2009
-
Abstract
- Abstract: A theoretical method for investigating the inter-relation between electronic and the molecular structures of a d4 ion in a tetragonal ligand-field has been established on the basis of 210×210 complete energy matrix within a weak-field-representation. Using the method, the local structure parameters of CdGa2S4:Cr2+ system are determined by the experimental EPR zero-field splitting (ZFS) spectra. Our results show that the local structure around Cr2+ is a compression distortion and the local lattice structure parameters R =2.46Å and θ =57.63° are determined. Moreover, the contributions of the spin singlets to ZFS parameters of Cr2+ ions in CdGa2S4 crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter D are negligible, but the contributions to ZFS parameters a and F cannot be neglected. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09258388
- Volume :
- 484
- Issue :
- 1/2
- Database :
- Academic Search Index
- Journal :
- Journal of Alloys & Compounds
- Publication Type :
- Academic Journal
- Accession number :
- 44220491
- Full Text :
- https://doi.org/10.1016/j.jallcom.2009.04.135