| EPSRC Reference: |
GR/L08946/01 |
| Title: |
FIRST-PRINCIPLE INVESTIGATION OF THE LIQUID CHALCOGENS |
| Principal Investigator: |
Gillan, Professor M |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Unknown (Data Transfer) |
| Organisation: |
Keele University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
14 October 1996 |
Ends: |
31 March 1998 |
Value (£): |
71,986
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| EPSRC Research Topic Classifications: |
| Condensed Matter Physics |
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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Car-Parrinello simulation in combination with other techniques, including the GW approximation for quasiparticle energies, will be used to elucidate the structure, dynamics and electronic properties of the liquid chalcogens, primarily Se and Te. The simulations will be based on the DFT-pseudopotential method. The quantities of interest will be the time-averaged structure, the electronic density of states (DOS), the electrical conductivity, the viscosity, the self-diffusion coefficient, and the bond lifetime, and we aim to elucidate the relations between them. Quasiparticle energies will be important, because we know from our own previous work that the Kohn-Sham energies will give an adequate treatment of DOS and conductivity. The work will also employ spin-DFT to probe the effect of spin fluctuations on the properties of the liquid. These fluctuations are expected to play an important role, because it is widely believed that the free chain ends are associated with dangling bonds and unpaired spins.
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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.keele.ac.uk |