(formula presented) substitution in hydroxyapatite: Theory and experiment

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

doi:10.1103/PhysRevB.66.224107

(formula presented) substitution in hydroxyapatite: Theory and experiment

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

Physics and Astronomy

Research output: Contribution to journal › Article

12 Scopus citations

Abstract

Electron paramagnetic resonance, Mössbauer spectroscopy, and electronic structure calculations were combined in order to study the local geometry of (formula presented) 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 (formula presented) 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 (formula presented) and (formula presented) and a surface hematitelike (formula presented) species.

Original language	English (US)
Pages (from-to)	1-15
Number of pages	15
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	66
Issue number	22
DOIs	https://doi.org/10.1103/PhysRevB.66.224107
State	Published - Jan 1 2002

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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Jiang, M., Terra, J., Rossi, A. M., Morales, M. A., Baggio Saitovitch, E. M., & Ellis, D. E. (2002). (formula presented) substitution in hydroxyapatite: Theory and experiment. Physical Review B - Condensed Matter and Materials Physics, 66(22), 1-15. https://doi.org/10.1103/PhysRevB.66.224107

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title = "(formula presented) substitution in hydroxyapatite: Theory and experiment",

abstract = "Electron paramagnetic resonance, M{\"o}ssbauer spectroscopy, and electronic structure calculations were combined in order to study the local geometry of (formula presented) 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 (formula presented) M{\"o}ssbauer 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 (formula presented) and (formula presented) and a surface hematitelike (formula presented) species.",

author = "Ming Jiang and J. Terra and Rossi, {A. M.} and Morales, {M. A.} and {Baggio Saitovitch}, {E. M.} and Ellis, {Donald E}",

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AU - Baggio Saitovitch, E. M.

AU - Ellis, Donald E

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AB - Electron paramagnetic resonance, Mössbauer spectroscopy, and electronic structure calculations were combined in order to study the local geometry of (formula presented) 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 (formula presented) 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 (formula presented) and (formula presented) and a surface hematitelike (formula presented) species.

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