Local structure / electronic-structure relationships in functional materials

DOI

This proposal is a low-cost/high-gain first step in an ambitious project: namely, to develop a combined neutron scattering and electronic structure calculation approach as a means of understanding and exploiting the relationship between local structure and electronic structure in functional materials. We will measure total neutron scattering data for two compounds ¿ a-Si and superconducting YBa2Cu3O6.9 ¿ and use these data in two ways. First, to develop an electronic structure + RMC refinement strategy that will enable the generation of experimentally-driven atomistic configurations simultaneously consistent with diffraction and with known features of the electronic structure. And, second, to perform large-scale electronic structure calculations on RMC models of key crystalline materials to determine how the electronic structure is affected by including two-body structural correlations.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24079140
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24079140
Provenance
Creator Professor Martin Dove; Professor Andrew Goodwin; Dr Matthew Tucker
Publisher ISIS Neutron and Muon Source
Publication Year 2012
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 2009-12-08T14:04:56Z
Temporal Coverage End 2009-12-12T08:50:07Z