| EPSRC Reference: |
GR/K95420/01 |
| Title: |
COMPUTATIONAL STUDY OF OXYFLUORIDE AND RELATED HIGH TEMPERATURE SUPERCONDUCTORS |
| Principal Investigator: |
Mackrodt, Dr W |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
University of St Andrews |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 June 1996 |
Ends: |
31 May 1999 |
Value (£): |
130,631
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Summary on Grant Application Form |
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We are applying for a PDRA for three years and modes computer hardware to carry out a state-of-the-art computational study of the electronic, lattice and defect properties of X2Cu0F2+x(X=Ca,Sr), the infinite Cu02 layer compounds ACu02(A=Ca,Sr) and the series A2Cu03+x(A=Ca,Sr), related to both a fundamental understanding of and the potential exploitation of their high Tc behaviour. A unique feature of the proposal is that it represents an integrated and comprehensive study which combines ab initio electronic structure calculations with lattic statics, lattic dynamics, molecular dynamics and Monte Carlo simulations of the type used successfully by the applicants in recent studies of simpler, but related, systems.
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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.st-and.ac.uk |