Correlation-driven electronic multiferroicity in (TMTTF)2_2-XX organic crystals

preprint2014arXivOpen access

Abstract

Using a combination of density functional theory and dynamical mean field theory we show that electric polarization and magnetism are strongly intertwined in (TMTTF)2_2-XX (X==PF6_6, AsF6F_6, and SbF6_6) organic crystals and they originate from short-range Coulomb interactions. Electronic correlations induce a charge-ordered state which, combined with the molecular dimerization, gives rise to a finite electronic polarization and to a ferroelectric state. We predict that the value of the electronic polarization is enhanced by the onset of antiferromagnetism showing a sizable magnetoelectric leading to a multiferroic behavior of (TMTTF)2_2-XX compounds.

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