Modeling hyperfine parameters observed from the charge-ordered to valence-mixed state of NdBaFe 2O 5

J. Lindén*, P. Karen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)

Abstract

Orbital populations of the minority-spin Fe 2+ electron in NdBaFe 2O 5 are extracted from electric and magnetic hyperfine parameters of 57Fe Mössbauer spectra across the temperature interval where charge ordering of the valence state 2.5+ of iron occurs. The previously used approach that assigns the minority-spin population to a single lowest-energy d orbital is expanded to three orbitals by setting up a system of equations in terms of the Fe 2+/Fe 3+ balance from isomer shift, a point-charge model for the valence and ligand contributions to the electric-field gradient, a point-dipole model for the dipolar contribution and an iterative scheme for small orbital contributions to the internal magnetic field. This allows us to model the hyperfine fields (electric and magnetic) in the intermediate temperature range of partial charge ordering between T V210K and T p285K, for which the one-orbital model was insufficient.

Original languageEnglish
Article number376002
JournalJournal of Physics Condensed Matter
Volume24
Issue number37
DOIs
Publication statusPublished - 19 Sep 2012
MoE publication typeA1 Journal article-refereed

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