Structure change, layer sliding, and metallization in high-pressure MoS2 (Articolo in rivista)

Type

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

Label

• Structure change, layer sliding, and metallization in high-pressure MoS2 (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.87.144105 (literal)

Alternative label

• Hromadova, Liliana; Martonak, Roman; Tosatti, Erio (2013)
  Structure change, layer sliding, and metallization in high-pressure MoS2
  in Physical review. B, Condensed matter and materials physics
  (literal)

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

• Hromadova, Liliana; Martonak, Roman; Tosatti, Erio (literal)

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

• 87 (literal)

Rivista

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

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

• 6 (literal)

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

• 14 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Comenius University Bratislava; International School for Advanced Studies; Consiglio Nazionale delle Ricerche (CNR); Abdus Salam International Centre for Theoretical Physics (literal)

Titolo

• Structure change, layer sliding, and metallization in high-pressure MoS2 (literal)

Abstract

• Based on ab initio calculations and metadynamics simulations, we predict that the electronic gap of 2H-MoS2, a layered insulator, will close under pressures in excess of 25 to 35 GPa. In the same pressure range, simulations and enthalpy optimization predict a structural transition. Free mutual sliding of layers takes place at this transition, the original 2H(c) stacking changing to a 2H(a) stacking typical of 2H-NbSe2, an event explaining for the first time previously mysterious x-ray diffraction and Raman data. Phonon and electron phonon calculations suggest that pristine MoS2 will remain semimetallic up to very high pressures and is thus unlikely to develop superconductivity as it does upon metal intercalation. DOI: 10.1103/PhysRevB.87.144105 (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)