Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations

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Giovannetti, Gianluca and Kumar, Sanjeev and Stroppa, Alessandro and Brink van den, Jeroen and Picozzi, Silvia (2009) Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations. Physical Review Letters, 103 (26). p. 266401. ISSN 0031-9007

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Abstract: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.
Item Type:Article
Copyright:© 2009 The American Physical Society
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Link to this item:http://purl.utwente.nl/publications/73196
Official URL:http://dx.doi.org/10.1103/PhysRevLett.103.266401
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