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Theoretical Study of the Local Lattice Structure and the Site Symmetry of Fe3+ in ZnGa2

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Theoretical Study of the Local Lattice Structure and the Site Symmetry of Fe

3+

in ZnGa

2

O

4

:Fe

3+

Xiong Yanga, Xiao-Yu Kuanga,b, and Hui Wanga

aInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

bInternational Centre for Materials Physics, Chinese Academy of Science, Shenyang 110016, China Reprint requests to X.-Y. K.; E-mail: yxxyk1224@163.com

Z. Naturforsch.62a,457 – 461 (2007); received March 12, 2007

The site symmetry of Fe3+in ZnGa2O4:Fe3+and the local lattice structure around the impurity ion have been studied by diagonalizing the complete energy matrices for a d5configuration ion in a trigonal ligand-field, and calculating the EPR parametersDand(a−F). The calculation indicates that when the local lattice structure of Fe3+ located at an octahedral site is distorted slightly, the site symmetry for Fe3+is stillD3d, but notC3v. – PACS numbers: 71.70.Gm Exchange interactions;

71.70.Ch Crystal and ligand-fields.

Key words:Space Group; EPR; Local Lattice Structure; Site Symmetry.

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