Proton dynamics in high-pressure ice-VII from density functional theory

Titelangaben

Trybel, Florian ; Cosacchi, Michael ; Meier, Thomas ; Axt, Vollrath Martin ; Steinle-Neumann, Gerd:
Proton dynamics in high-pressure ice-VII from density functional theory.
In: Physical Review B. Bd. 102 (2020) Heft 18 . - 184310.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.102.184310

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Abstract

Using a density functional theory based approach, we explore the symmetrization and proton dynamics in ice-VII, for which recent high-pressure NMR experiments indicate significant proton dynamics in the pressure-range of 20–95GPa. We directly sample the potential seen by the proton and find a continuous transition from double- to single-well character over the pressure range of 2 to 130 GPa accompanied by proton dynamics, in agreement with the NMR experiments.