Modulated, three-directional, and polar structural instability in layered d1NaTiO2

Alaska Subedi
Phys. Rev. B 95, 195149 – Published 22 May 2017

Abstract

I study the experimentally observed structural phase transition in NaTiO2 using density functional calculations. I do not find the previously proposed low-temperature structure energetically favorable with respect to the high-temperature rhombohedral structure. The calculated phonon dispersions of the rhombohedral phase show dynamical instabilities at several inequivalent parts of the Brillouin zone, including at the wave vector (12,15,15). These instabilities lead to monoclinic structures without inversion symmetry that are modulated along all three directions. The calculated electronic structures show that a local bonding instability of the Ti 3d states is associated with the structural transition.

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  • Received 14 January 2017

DOI:https://doi.org/10.1103/PhysRevB.95.195149

©2017 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Alaska Subedi

  • Centre de Physique Theorique, Ecole Polytechnique, CNRS, Université Paris-Saclay, F-91128 Palaiseau, France and Collège de France, 11 place Marcelin Berthelot, 75005 Paris, France

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Issue

Vol. 95, Iss. 19 — 15 May 2017

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