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ALL-ELECTRON, LINEAR-RESPONSE THEORY OF LOCAL ENVIRONMENT EFFECTS IN MAGNETIC, METALLIC ALLOYS AND MULTILAYERS

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Abstract

We present a theoretical framework for describing atomic short-range order and its effect upon such quantities as magnetization and hyperfine fields in magnetic alloys. All electronic effects are accurately described from a 'first-principles', density functional formalism, within the restriction of a rigid, uniform lattice. These effects include the filling of the spin polarized electronic states, Fermi surface contributions, and the rearrangement of charge and changes to the magnetization as the chemical composition of the alloy fluctuates. We have calculated the magnetochemical response for bulk Fe87V13 and Cr70Fe30 magnetic alloys to compare to those obtained from spin polarized neutron scattering experiments. We also show the utility of these response functions for investigating the changes in, for example, the moments and hyperfine fields for multilayers with varying textures in the case of FeV

Topics: QC
Publisher: IOP PUBLISHING LTD
OAI identifier: oai:wrap.warwick.ac.uk:19983
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