Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe 3+ ions in MgTiO 3:Fe 3+ system

H. Wang, X.-Y. Kuang (), X.-F. Huang, D. Die and X. Yang

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 48, issue 4, 483-488

Abstract: The anisotropy spin-orbit coupling matrices for a d 5 configuration ion in a trigonal ligand-field have been established. On basis of the anisotropy spin-orbit coupling matrices, the ground state zero-field splitting of the Fe 3+ ions in ilmenite-structure MgTiO 3 :Fe 3+ system has been studied. The calculated results show that the anisotropy of Fe 3+ ions in the diamagnetic ilmenite MgTiO 3 is important and the EPR parameters depend sensitively on the anisotropy divergent parameter. Moreover, the effect of the anisotropy divergent parameter on the second-order parameter D is obviously larger than that on the fourth-order parameter (a-F). Based on this point, the local lattice structure of Fe 3+ ion in MgTiO 3 :Fe 3+ system is determined by diagonalizing the complete energy matrices for a d 5 configuration ion in a trigonal ligand-field and considering the second-order as well as the fourth-order EPR parameters D and (a-F) simultaneously. Our results are consistent with the experimental proposal that Fe 3+ ions may locate at both the Mg 2+ and Ti 4+ sites. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Date: 2005
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DOI: 10.1140/epjb/e2006-00011-7

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