The effect of sodium ordering on rattling modes in sodium cobaltate

DOI

NaxCoO2 has exceptional thermoelectric properties, including low thermal conductivity, and it is currently under consideration for use in power recovery applications and as a solid state refrigerator. Our neutron diffraction studies on SXD show that Na0.8CoO2 forms striped or square arrays of tri-vacancy clusters, depending on cooling rate. We have studied the phonon excitations in the striped phase using MERLIN, and the results are in agreement with first-principles DFT calculations. Our calculations for the square superstructure show that it will be much easier to observe the rattler mode responsible for the low thermal conductivity in this phase. We, therefore, propose to measure the phonon spectrum in the square phase by slow cooling to 200K. The results will provide a sensitive test of our calculations to optimize thermoelectric properties via patterning of superstructures.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24090382
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24090382
Provenance
Creator Dr Keith Refson; Professor Andrew Boothroyd; Professor Jon Goff; Dr David Voneshen
Publisher ISIS Neutron and Muon Source
Publication Year 2016
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 Photon- and Neutron Geosciences
Temporal Coverage Begin 2013-03-13T11:32:47Z
Temporal Coverage End 2013-03-21T08:10:30Z