Long-Range Magnetic Exchange Pathways in Complex Clusters from First Principles

  title={Long-Range Magnetic Exchange Pathways in Complex Clusters from First Principles},
  author={Dian-Teng Chen and Jia Chen and Xiang-Guo Li and George Christou and Stephen Hill and Xiao-Guang Zhang and Hai-Ping Cheng},
  journal={arXiv: Materials Science},
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… Expand

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