First-principle study of octahedral tilting and Ferroelectric like transition in metallic LiOsO3

Abstract

The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is responsible for the cubic to rhombohedral structural transition, which is stable phase at room temperature. At low temperatures, a non-centrosymmetric transition to a rhombohedra phase was realized due to zone center phonon softening. The phase transition behavior of LiOsO3 can be explained fully by density functional calculations and phonon calculations. The electronic structure and Fermi surface changes due to the electron lattice coupling effect are also presented. The carrier density of state across the phase transition is associated with the resistivity, heat capacity, and susceptibility.

19 pages, will be submitted

References in corpus (8)

• A ferroelectric-like structural transition in a metal
• Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy
• Giant electrocaloric effect around T${}_c$
• Theory of High T${}_c$ Ferrimagnetism in a Multi-orbital Mott Insulator
• Emergence of a Dynamic Super-Structural Order Integrating Antiferroelectric and Antiferrodistortive Competing Instabilities in EuTiO3
• Electronic structure and magnetic properties of NaOsO${}_3$
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study

Cited by in corpus (21)

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• Persisting of Polar Distortion with Electron Doping in Lone-Pair Driven Ferroelectrics
• Dual nature of the ferroelectric and metallic state in LiOsO${}_3$
• Metallic ferroelectricity induced by anisotropic unscreened coulomb interaction in LiOsO3
• Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO3 Ultrathin Films
• Evidence for the weakly coupled electron mechanism in an Anderson-Blount polar metal
• Coexistence of polar distortion and metallicity in PbTi1-xNbxO3
• Switching a polar metal via strain gradients
• Electrical Detection of Ferroelectric-like Metals through Nonlinear Hall Effect
• Electronic correlation assisted ferroelectric metallic state in LiOsO${}_3$
• Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO${}_3$ and NaOsO${}_3$
• Raman phonons in the ferroelectric-like metal LiOsO${}_3$
• Coexistence of polar displacements and conduction in doped ferroelectrics: an ab initio comparative study
• First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk Na4IrO4
• Effect of strain and doping on the polar metal phase in LiOsO${}_3$
• Evidence for an extended critical fluctuation region above the polar ordering transition in LiOsO${}_3$
• Strain Induced Slater Transition in Polar Metal LiOsO${}_3$
• Polar charge density wave in a superconductor with crystallographic chirality
• Direct observation of symmetry-breaking in a 'ferroelectric' polar metal