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Theoretical investigation of the local lattice structure of Mn 2+ ion doped in tetragonal K 2 ZnF 4 crystal

Z.-Y. Jiao, X.-Y. Kuang (), X.-F. Huang, J.-H. Li and M.-L. Duan

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 53, issue 3, 297-300

Abstract: The complete energy matrices $\left( {252\times 252} \right)$ for a d 5 configuration ion in a tetragonal ligand-field has been constructed on the basis of the complete set of basis $\left| {L,S,M_L ,M_S } \right\rangle $ of d 5 configuration (252 dimension), and the relationship between the low-symmetry EPR parameters b 2 0 ,b 4 0 and the local distortion parameters has been established based on the complete energy matrices. As an application, we have studied the EPR parameters and the local lattice structure of Mn 2+ ion doped in tetragonal K 2 ZnF 4 system. The calculation indicated that the local lattice structure around a tetragonal Mn 2+ ion center has an expansion distortion. Simultaneously, the local lattice structure parameters R 1 =2.0727 Å, R 2 =2.0801 Å at room temperature (295 K) and R 1 ′ =2.0439 Å, R 2 ′ =2.05478 Å at low temperature (4.2 K) are determined. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Keywords: 71.70.Ch Crystal and ligand fields; 76.30.-v Electron paramagnetic resonance and relaxation (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00376-5

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