Dual nature of the ferroelectric and metallic state in LiOsO${}_3$

Abstract

Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO${}_3$. 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. The ferroelectric transition is indeed mainly associated to the nominally empty e${}_g$ orbitals which are hybridized with the oxygen p orbitals, while the t${}_{2g}$ orbitals are responsible of 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.

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Cited by in corpus (11)

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• Coexistence of polar displacements and conduction in doped ferroelectrics: an ab initio comparative study
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Electric polarization of Sr${}_{0.5}$Ba${}_{0.5}$MnO${}_3$: a multiferroic Mott insulator
• Influences of spin-orbit coupling on Fermi surfaces and Dirac cones in ferroelectric-like polar metals
• Strain Induced Slater Transition in Polar Metal LiOsO${}_3$
• Odd-parity multipole order in the spin-orbit coupled metallic pyrochlore Pb${}_2$Re${}_2$O${}_{7-\delta }$