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

  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},
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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Showing 1-10 of 79 references

Ferroelectricity in a one-dimensional organic quantum magnet

  • F. Kagawa, S. Horiuchi, M. Tokunaga, J. Fujioka, Y. Tokura
  • Nat. Phys. 2010,
  • 2010
Highly Influential
8 Excerpts

Correlated electrons in soft lattices: Raman scattering evidence of the nonequilibrium dielectric divergence at the neutral-ionic phase transition

  • G. D’Avino, M. Masino, A. Girlando, A. Painelli
  • Phys. Rev. B
  • 2011
Highly Influential
10 Excerpts

Metastable domains and potential energy surfaces in organic charge-transfer salts with neutral-ionic phase transitions

  • Z. G. Soos, A. Painelli
  • Phys. Rev. B 2007,
  • 2007
Highly Influential
7 Excerpts

Temperature-induced valence and structural instability in DMTTF-CA: Single-crystal Raman and infrared measurements

  • P. Ranzieri, M. Masino, A. Girlando, M. H. Lemée-Cailleau
  • Phys. Rev. B
  • 2007
Highly Influential
5 Excerpts

Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals

  • F. Delchiaro, A. Girlando, A. Painelli, A. Bandyopadhyay, S. K. Pati, G. D’Avino
  • Phys. Rev. B 2017,
  • 2017
Highly Influential
4 Excerpts

Coherent excitations at the neutral-ionic transition: Femtosecond dynamics on diabatic potential energy surfaces

  • L. Cavatorta, A. Painelli, Z. G. Soos
  • Phys. Rev. B 2015,
  • 2015
Highly Influential
11 Excerpts

Role of Coulomb Interactions and Spin-Peierls Dimerizations in Neutral-to-Ionic Phase Transition Investigated by Femtosecond Reflection Spectroscopy

  • T. Miyamoto, H. Uemura, H. Okamoto
  • J. Phys. Soc. Jpn
  • 2012
Highly Influential
5 Excerpts

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