Single crystal diffraction as a tool for the interpretation of the phonon spectra: the case of CsH2PO4

DOI

A reliable spectroscopic assignment of the high-frequency proton modes in CsH2PO4 (CDP) is possible only within the framework of the fully ordered proton, low-temperature P21 spectroscopic experimental and theoretical data. This proposal aims at the resolution of these complexities by accounting for the lattice dynamics-simulated directional H-apVDOS along the three Cartesian axes of CDP, from which the corresponding anisotropy of theADP tensor can be deduced. It is proposed, to address this problem by combining ab inito simulations and single crystal diffraction measurements of the FE and PE phases of CDP.

Identifier
DOI https://doi.org/10.5286/ISIS.E.RB1910017-1
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/103210479
Provenance
Creator Dr Matthias Gutmann; Dr Matthew Krzystyniak; Dr Kacper Druzbicki; Dr Giovanni Romanelli
Publisher ISIS Neutron and Muon Source
Publication Year 2022
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2019-11-14T10:00:00Z
Temporal Coverage End 2019-11-28T10:22:43Z