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  • Title: Local vibrational dynamics of hematite (α-Fe₂O₃) studied by extended x-ray absorption fine structure and molecular dynamics.
    Author: Sanson A, Mathon O, Pascarelli S.
    Journal: J Chem Phys; 2014 Jun 14; 140(22):224504. PubMed ID: 24929404.
    Abstract:
    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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