| EPSRC Reference: |
GR/M15194/01 |
| Title: |
ELECTRONIC STRUCTURE AND PROPERTIES OF EARLY TRANSITION METAL OXIDES |
| Principal Investigator: |
Catlow, Professor R |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Davy Faraday Research Laboratory |
| Organisation: |
Royal Institution of Great Britain |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 1998 |
Ends: |
30 September 2001 |
Value (£): |
134,077
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We shall develop and apply theoretical quantum-mechanical (QM) methods, to investigate the electronic structure and the atomistic details of the materials properties of transition metal oxides.The project will have three main components:a) The study of high-symmetry structures by ab-initio calculations, to understand the relative importance and the interplay of ionicity, covalence, structural constraints and steric effects in the structural chemistry of transition metal oxides.b) The development of new methodologies for efficient QM modelling of transition metal oxides, based on a parametric expression of all the relevant interactions. Parameters will be derived by comparison with the ab-initio results obtained in (a).c) Applications of the newly developed technique to the study of materials which are promising for industrial applications in the fields of ferroelectricity, electro- and photo-chromic applications and rechargeable lithium batteries. The role of defects and surfaces in determining the materials properties will be investigated, to provide guidance and predictions for the design of novel materials which display a desired set of physico-chemical properties.In several instances, our study will represent the first QM calculation performed to investigate the electronic properties of key transition metal oxides.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.rigb.org |