Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1103/PhysRevB.86.085109 (literal)

Alternative label

• Potocnik, Anton; Manini, Nicola; Komelj, Matej; Tosatti, Erio; Arcon, Denis (2012)
  Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study
  in Physical review. B, Condensed matter and materials physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Potocnik, Anton; Manini, Nicola; Komelj, Matej; Tosatti, Erio; Arcon, Denis (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 86 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 7 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 8 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Jozef Stefan Institute; University of Milan; International School for Advanced Studies; CNR IOM Democritos; Abdus Salam International Centre for Theoretical Physics; University of Ljubljana (literal)

Titolo

• Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study (literal)

Abstract

• We study the electronic structure and magnetic interactions in methylamine-intercalated orthorhombic alkalidoped fullerene (CH3NH2)K3C60 within the density functional theory. As in the simpler ammonia intercalated compound (NH3)K3C60, the orthorhombic crystal-field anisotropy Delta lifts the t(1u) triple degeneracy at the Gamma point and drives the system deep into the Mott-insulating phase. However, the computed Lambda and conduction electron bandwidth W cannot alone account for the abnormally low experimental Neel temperature, T-N = 11 K, of the methylamine compound, compared to the much higher value TN = 40 K of the ammonia one. Significant interactions between CH3NH2 and C-60(3-) are responsible for the stabilization of particular fullerene- cage distortions and the ensuing low-spin S = 1/2 state. These interactions also seem to affect the magnetic properties, as interfullerene exchange interactions depend on the relative orientation of deformations of neighboring C-60(3-) molecules. For the ferro-orientational order of CH3NH2-K+ groups we find an apparent reduced dimensionality in magnetic exchange interactions, which may explain the suppressed Neel temperature. The disorder in exchange interactions caused by orientational disorder of CH3NH2-K+ groups could further contribute to this suppression. (literal)

Prodotto di

• MD.P06.024.001 Fluidi quantistici e sistemi elettronici fortemente correlati alla nanoscala e in dispositivi (MD.P06.024.002) (Modulo)

Autore CNR

• ERIO TOSATTI (Unità di personale esterno)

Incoming links:

Autore CNR di

• ERIO TOSATTI (Unità di personale esterno)

Prodotto

• MD.P06.024.001 Fluidi quantistici e sistemi elettronici fortemente correlati alla nanoscala e in dispositivi (MD.P06.024.002) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)