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Local vibrational dynamics of hematite (α-Fe₂O₃) studied by extended x-ray absorption fine structure and molecular dynamics



Local vibrational dynamics of hematite (α-Fe₂O₃) studied by extended x-ray absorption fine structure and molecular dynamics



Journal of Chemical Physics 140(22): 224504



The local vibrational dynamics of hematite (α-Fe2O3) has been investigated by temperature-dependent extended x-ray absorption fine structure spectroscopy and molecular dynamics simulations. The local dynamics of both the short and long nearest-neighbor Fe-O distances has been singled out, i.e., their local thermal expansion and the parallel and perpendicular mean-square relative atomic displacements have been determined, obtaining a partial agreement with molecular dynamics. No evidence of the Morin transition has been observed. More importantly, the strong anisotropy of relative thermal vibrations found for the short Fe-O distance has been related to its negative thermal expansion. The differences between the local dynamics of short and long Fe-O distances are discussed in terms of projection and correlation of atomic motion. As a result, we can conclude that the short Fe-O bond is stiffer to stretching and softer to bending than the long Fe-O bond.

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Accession: 054153050

Download citation: RISBibTeXText

PMID: 24929404

DOI: 10.1063/1.4882282


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