4.6 Article

Dual nature of the ferroelectric and metallic state in LiOsO3

Journal

PHYSICAL REVIEW B
Volume 90, Issue 19, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.195113

Keywords

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Funding

  1. European Research Council under FP7/ERC Starting Independent Research Grant SUPERBAD [240524]
  2. HPC Project [lsB06_SUPMOT]

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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.

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