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Evidence for multiferroicity in TTF-CA organic molecular crystals

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arxiv 0908.3264 v1 pith:MIG65P5M submitted 2009-08-22 cond-mat.mtrl-sci

Gianluca Giovannetti , Sanjeev Kumar , Alessandro Stroppa , Jeroen van den Brink , Silvia Picozzi This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords ttf-caelectronicferroelectricmolecularmultiferroicorderingorganicstate
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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.

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