Covalency effects on momentum distributions in compounds: Positron annihilation in Fe3O4
- 1 February 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (3), 1182-1188
- https://doi.org/10.1063/1.432307
Abstract
A simple method based on the LCAO–MO scheme is presented for the calculation of the momentum distribution in compounds for positron annihilation or Compton scattering. The method is applied to analyze the covalency structrue from the spin‐density distribution in Fe3O4 measured by Mijnarends and Singru. The degree of covalency is found to be fσ2=10%, fs2=0.3%, and fπ2=4% for the antibonding orbitals of Fe2+ and Fe3+ in octahedral sites.Keywords
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