We study the unconventional insulating state in A(4)C(60) With a variety of approaches, including density-functional calculations and dynamical mean-field theory. While the former predicts a metallic state, in disagreement with experiment, the latter yields a (nonmagnetic) Mott-Jahn-Teller insulator. In that state, conduction between molecules is blocked by on-site Coulomb repulsion, magnetism is suppressed by the intramolecular Jahn-Teller effect, and important excitations (such as optical and spin gap) should be essentially intramolecular. Experimental gaps of 0.5 eV and 0.1 eV, respectively, compare well with molecular ion values, in agreement with this picture.

Theory of the metal-nonmagnetic Mott-Jahn-Teller insulator transition in A(4)C(60)

GIANNOZZI, Paolo;
2000

Abstract

We study the unconventional insulating state in A(4)C(60) With a variety of approaches, including density-functional calculations and dynamical mean-field theory. While the former predicts a metallic state, in disagreement with experiment, the latter yields a (nonmagnetic) Mott-Jahn-Teller insulator. In that state, conduction between molecules is blocked by on-site Coulomb repulsion, magnetism is suppressed by the intramolecular Jahn-Teller effect, and important excitations (such as optical and spin gap) should be essentially intramolecular. Experimental gaps of 0.5 eV and 0.1 eV, respectively, compare well with molecular ion values, in agreement with this picture.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/679670
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 48
  • ???jsp.display-item.citation.isi??? 48
social impact