Fe2+/Fe3+ substitution in hydroxyapatite: Theory and experiment

Ming Jiang*, J. Terra, A. M. Rossi, M. A. Morales, E. M. Baggio Saitovitch, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

78 Scopus citations


Electron paramagnetic resonance, Mössbauer spectroscopy, and electronic structure calculations were combined in order to study the local geometry of Fe2+/Fe3+ in Fe-doped hydroxyapatite. Atomistic simulations were carried out to obtain estimates of local geometry and lattice strain associated with fourfold, fivefold, and sixfold Fe sites. First-principles embedded cluster density functional calculations were performed to investigate the electronic structure associated with the substitution of calcium by Fe2+/Fe3+. Mössbauer isomer shift, quadrupole splitting, and the hyperfine magnetic field were calculated for each site and local coordination, for comparison to an experimental fit to a five-line model consisting of two bulk sites each for Fe2+ and Fe3+ and a surface hematitelike Fe3+ species.

Original languageEnglish (US)
Article number224107
Pages (from-to)2241071-22410715
Number of pages20169645
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number22
StatePublished - Dec 1 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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