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Evidence for multiferroicity in TTF-CA organic molecular crystals

We show by means of ab-initio calculations that the organic molecular crystal TTF-CA is multiferroic: it has an instability to develop spontaneously both ferroelectric and magnetic ordering. Ferroelectricity is driven by a Peierls transition of the TTF-CA in its ionic state. Subsequent antiferromagnetic ordering strongly enhances the opposing electronic contribution to the polarization: it is so large that it switches the direction of the total ferroelectric moment. Within an extended Hubbard model we capture the essence of the electronic interactions in TTF-CA, confirm the presence of a multiferroic groundstate and clarify how this state develops microscopically.

preprint2009arXivOpen access
Gianluca GiovannettiSanjeev KumarAlessandro StroppaJeroen van den BrinkSilvia Picozzi
cond-mat.mtrl-sci
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Gianluca GiovannettiSanjeev KumarAlessandro StroppaJeroen van den BrinkSilvia Picozzi

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