Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations (Articolo in rivista)

Type
Label
  • Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevLett.103.266401 (literal)
Alternative label
  • Giovannetti, G; Kumar, S; Stroppa, A; van den Brink, J; Picozzi, S (2009)
    Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations
    in Physical review letters
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Giovannetti, G; Kumar, S; Stroppa, A; van den Brink, J; Picozzi, S (literal)
Pagina inizio
  • 266401 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://prl.aps.org/abstract/PRL/v103/i26/e266401 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 103 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 26 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1. CNR, INFM, CASTI Reg Lab, I-67100 Laquila, Italy 2. Univ Twente, Fac Sci & Technol, NL-7500 AE Enschede, Netherlands 3. Univ Twente, MESA Res Inst, NL-7500 AE Enschede, Netherlands 4. Leiden Univ, Inst Lorentz Theoret Phys, Leiden, Netherlands 5. Stanford Univ, Stanford Inst Mat & Energy Sci, Menlo Pk, CA USA 6. SLAC, Menlo Pk, CA USA 7. Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands 8. Leibniz Inst Solid State & Mat Res Dresden, D-01171 Dresden, Germany (literal)
Titolo
  • Multiferroicity in TTF-CA Organic Molecular Crystals Predicted through Ab Initio Calculations (literal)
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. (literal)
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