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

Author

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  • H. Wang
  • X.-Y. Kuang
  • X.-F. Huang
  • D. Die
  • X. Yang

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

Suggested Citation

  • H. Wang & X.-Y. Kuang & X.-F. Huang & D. Die & X. Yang, 2005. "Theoretical study of anisotropy spin-orbit coupling and local lattice structure for Fe 3+ ions in MgTiO 3 :Fe 3+ system," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 48(4), pages 483-488, December.
    • Handle: RePEc:spr:eurphb:v:48:y:2005:i:4:p:483-488
    DOI: 10.1140/epjb/e2006-00011-7
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