Abstract
We investigate from first principles the energetic order of single crystalline L1 0-ordered and multiply twinned morphologies of FePd nanoparticles close to the stoichiometric composition considering up to 561 atoms. The results are related to previous analogous calculations of FePt and CoPt nanoparticles. We find that compared to the isoelectronic FePt alloy, multiply twinned structures are slightly favored in energy, while the latent tendencies to form a layered antiferromagnetic structure in the L1 0 phase are less pronounced.
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