Abstract:This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a f -d-p model with DFT Wannier functions to enable a direct quantum many-body solution within an embedding approach. When applied to long-range magnetic interactions in a Mn-Ce magnetic molecule, we are able to obtain numerical insights about double exchange and superexchange interactions. Direct metal-metal charge transfer processes are generally weak in this molecule… Show more
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