Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions

Abstract

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published crystal structures, we experimentally determine two new sets of structures; (TMTTF)${}_2$SbF${}_6$ at different temperatures and (TMTTF)${}_2$PF${}_6$ at various pressures. We find that a few trends in the electronic behavior can be connected to the complex phase diagram shown by these materials. Decreasing temperature and increasing pressure cause the systems to become more two-dimensional. We analyze the importance of correlations by considering an extended Hubbard model parameterized using Wannier orbital overlaps and show that while charge order is strongly activated by the inter-site Coulomb interaction, the magnetic order is only weakly enhanced. Both orders are suppressed when the effective pressure is increased.

arXiv comment12 pages, 16 figures

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Cited by in corpus (16)

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• Emergence of charge degrees of freedom under high pressure in an organic dimer-Mott insulator ${\beta }^{\prime }$-(BEDT-TTF)${}_2$ICl${}_2$
• Correlation-driven electronic multiferroicity in (TMTTF)${}_2$-$X$ organic crystals
• Emergence of quasi-one-dimensional physics in Mo${}_3$S${}_7$(dmit)${}_3$, a nearly-isotropic three-dimensional molecular crystal
• Importance of anisotropy in the spin-liquid candidate Me3EtSb[Pd(dmit)2]2
• Comparing charge transfer tuning effects by chemical substitution and uniaxial pressure in the organic charge transfer complex tetramethoxypyrene-tetracyanoquinodimethane
• Spin and charge dynamics of a quasi-one-dimensional antiferromagnetic metal
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Role of layer packing for the electronic properties of the organic superconductor (BEDT-TTF)${}_2$Ag(CF${}_3$)${}_4$(TCE)
• First-principles study of the charge ordered phase in $\kappa$-D${}_3$(Cat-EDT-TTF/ST)${}_2$: Stability of $\pi$-electron deuterium coupled ordering in hydrogen-bonded molecular conductors
• Determination of magnetic form factors for organic charge transfer salts: a first principles investigation
• Anisotropy crossover in the frustrated Hubbard model on four-chain cylinders
• Photoexcitation of a polarization-inverted domain from the charge-ordered ferroelectric ground state of (TMTTF)${}_2$PF${}_6$
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Stability of correlated insulating states in molecular conductors from first-principles calculation
• Phase diagram of the SU$(3)$ Fermi-Hubbard model with next-neighbor interactions