| Autor: |
Z.-H. Zhang, M.-Q. Kuang, S.-Y. Wu, B.-T. Song |
| Jazyk: |
angličtina |
| Rok vydání: |
2012 |
| Předmět: |
|
| Zdroj: |
Condensed Matter Physics, Vol 15, Iss 1, p 13703 (2012) |
| Druh dokumentu: |
article |
| ISSN: |
1607-324X |
| DOI: |
10.5488/CMP.15.13703 |
| Popis: |
The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX4]- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d5 ion under tetrahedra by considering both the crystal-field and charge transfer contributions.The related model parameters are quantitatively determined from the cluster approach in a uniform way. The g-shift Δg (=g-gs, where gs≈2.0023 is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl < AgBr. The unpaired spin densities of the halogen ns, npσ and npπ orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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