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.
Titolo: | Dual nature of the ferroelectric and metallic state in LiOsO3 |
Autori: | Giovannetti, G.; Capone, M. |
Rivista: | |
Data di pubblicazione: | 2014 |
Volume: | 90 |
Fascicolo: | 19 |
Pagina iniziale: | 1 |
Pagina finale: | 5 |
Numero di Articolo: | 195113 |
Digital Object Identifier (DOI): | 10.1103/PhysRevB.90.195113 |
URL: | https://arxiv.org/abs/1404.7705 |
Appare nelle tipologie: | 1.1 Journal article |