Abstract
In efforts to try to study the interactions in materials doped with magnetic Co ions, we first calculated the nearest neighbor numbers via simulation procedure, in which the ions were randomly distributed at various concentrations in a 100×100×100 crystalline lattice. Secondly, in order to attempt to understand the direct exchange interactions between Co ions we calculated the exchange energy as a function of Co–Co distance by the B3PW91/LanL2MB hybrid density functional theory method.
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