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

Title data

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. Vol. 102 (November 2020) . - Art.Nr. 184310, 6 S..
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.102.184310

Project information

Project financing: Deutsche Forschungsgemeinschaft

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: high pressure physics; proton dynamics; dynamical tunneling; ice; density functional theory
Subject classification: high pressure physics
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics III > Chair Theoretical Physics III - Univ.-Prof. Dr. Martin Axt
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 02 Dec 2020 13:30
Last Modified: 02 Dec 2020 13:30
URI: https://eref.uni-bayreuth.de/id/eprint/60695