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.

Dual nature of the ferroelectric and metallic state in LiOsO3

Capone, Massimo
2014-01-01

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.
2014
90
19
1
5
195113
https://arxiv.org/abs/1404.7705
Giovannetti, G.; Capone, Massimo
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: https://hdl.handle.net/20.500.11767/17088
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 57
  • ???jsp.display-item.citation.isi??? 53
social impact