Pattern of charge ordering in quasi-one-dimensional organic charge-transfer solids

R. T. Clay, Sumitendra Mazumdar, D. K. Campbell

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We examine two recently proposed models of charge ordering (CO) in the nominally (formula presented)-filled, quasi-one-dimensional (1D) organic charge-transfer solids (CTS). The two models are characterized by site charge density “cartoons” (formula presented) and (formula presented) respectively. We use the Peierls-extended Hubbard model to incorporate both electron-electron (formula presented) and electron-phonon (formula presented) interactions. We first compare the results, for the purely electronic Hamiltonian, of exact many-body calculations with those of Hartree-Fock (HF) mean-field theory. We find that HF gives qualitatively and quantitatively incorrect values for the critical nearest-neighbor Coulomb repulsion (formula presented) necessary for (formula presented) order to become the ground state. Second, we establish that spin-Peierls order can occur in either the (formula presented) and (formula presented) states and calculate the phase diagram including both on-site and intrasite (formula presented) interactions. Third, we discuss the expected temperature dependence of the CO and metal-insulator transitions for both (formula presented) and (formula presented) CO states. Finally, we show that experimental observations clearly indicate the (formula presented) CO in the 1:2 anionic CTS and the (formula presented) materials, while the results for (formula presented) with narrower one-electron bandwidths are more ambiguous, likely because the nearest-neighbor Coulomb interaction in these materials is near (formula presented).

Original languageEnglish (US)
Number of pages1
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number11
DOIs
StatePublished - Jan 1 2003
Externally publishedYes

Fingerprint

Charge transfer
charge transfer
Electrons
Hamiltonians
Hubbard model
Mean field theory
Metal insulator transition
Coulomb interactions
Charge density
Ground state
Phase diagrams
Bandwidth
electrons
Temperature
interactions
phase diagrams
insulators

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Pattern of charge ordering in quasi-one-dimensional organic charge-transfer solids. / Clay, R. T.; Mazumdar, Sumitendra; Campbell, D. K.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 11, 01.01.2003.

Research output: Contribution to journalArticle

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