Modeling the Neutral-Ionic Transition with Correlated Electrons Coupled to Soft Lattices and Molecules

@inproceedings{DAvino2017ModelingTN,
  title={Modeling the Neutral-Ionic Transition with Correlated Electrons Coupled to Soft Lattices and Molecules},
  author={Gabriele D’Avino and Anna Painelli and Zoltan G. Soos},
  year={2017}
}
Neutral-ionic transitions (NITs) occur in organic charge-transfer (CT) crystals of planar π-electron donors (D) and acceptors (A) that form mixed stacks . . . D+ρA−ρD+ρA−ρD+ρA−ρ . . . with variable ionicity 0 < ρ < 1 and electron transfer t along the stack. The microscopic NIT model presented here combines a modified Hubbard model for strongly correlated electrons delocalized along the stack with Coulomb intermolecular interactions treated in mean field. It also accounts for linear coupling of… CONTINUE READING

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