Dual nature of the ferroelectric and metallic state in LiOsO3 (Articolo in rivista)

Type
Label
  • Dual nature of the ferroelectric and metallic state in LiOsO3 (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.90.195113 (literal)
Alternative label
  • Giovannetti, Gianluca; Capone, Massimo (2014)
    Dual nature of the ferroelectric and metallic state in LiOsO3
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Giovannetti, Gianluca; Capone, Massimo (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 90 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 19 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR IOM Democritos Natl Simulat Ctr; International School for Advanced Studies; Institute for Integrative Nanosciences (IIN) (literal)
Titolo
  • Dual nature of the ferroelectric and metallic state in LiOsO3 (literal)
Abstract
  • Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO3. We show that the ferroelectric-like lattice instability is related to the Li-O distortion modes while the Os-O displacements change the d-p hybridization as in common ferroelectric insulators. Within the manifold of the d orbitals, a dual behavior emerges. In the ferroelectric transition the empty e(g) orbitals change their hybridization with the oxygen p orbitals, while the t(2g) orbitals are responsible for the metallic response. Interestingly, these orbitals are nominally half filled by three electrons, a configuration which suffers from strong correlation effects even for moderate values of the screened Coulomb interaction. (literal)
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