Evidence for multiferroicity in TTF-CA organic molecular crystals

Details Evidence for multiferroicity in TTF-CA organic molecular crystals Evidence for multiferroicity in TTF-CA organic molecular crystals

2009-08-22

arxiv.org/abs/0908.3264v1

Phys. Rev. Lett. 103, 266401 (2009)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

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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