Anharmonic Lattice Dynamics in Sodium Ion Conductors.

ABSTRACT: We employ terahertz-range temperature-dependent Raman spectroscopy and first-principles lattice dynamical calculations to show that the undoped sodium ion conductors Na₃PS₄ and isostructural Na₃PSe₄ both exhibit anharmonic lattice dynamics. The anharmonic effects in the compounds involve coupled host lattice-Na⁺ ion dynamics that drive the tetragonal-to-cubic phase transition in both cases, but with a qualitative difference in the anharmonic character of the transition. Na₃PSe₄ shows an almost purely displacive character with the soft modes disappearing in the cubic phase as the change in symmetry shifts these modes to the Raman-inactive Brillouin zone boundary. Na₃PS₄ instead shows an order-

SUBMITTER: Brenner TM 

PROVIDER: S-EPMC9251760 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature