| EPSRC Reference: |
GR/J34484/01 |
| Title: |
TOTAL ENERGY CALCULATIONS TO EXAMINE SEMICONDUCTOR DEFECTS AND BEHAVIO UR UNDER HIGH PES. TREATMENT |
| Principal Investigator: |
Ackland, Professor GJ |
| Other Investigators: |
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| Department: |
Sch of Physics and Astronomy |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
31 August 1994 |
Ends: |
30 October 1997 |
Value (£): |
92,619
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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Summary on Grant Application Form |
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Within the 'Grand Challenge' we have already demonstrated the reliability and accuracy of CETEP in calculating total energies. We are now in a position to apply this method to problems which cannot be addressed experimentally. The prospect of combining quantum mechanical simulations with crystallography to tackle problems intractible to either method alone were illustrated by our recent discovery of an inversion domain microstructure in InSb. A vast number of problems can now be resolved in this way, but for practical purposes we have decided to restrict ourselves to studying semiconductors, their defects and high pressure phases. In addition to determining configurations, we expect to shed some light on kinetic details of the metallisation transition, and to predict the conditions under which new phases of material may be synthesised. Our recent study of BCB and ST12 silicon suggests that this is a promising avenue to explore. We will also examine epitaxial multilayers to determine the effects of strain and relaxation at interface on their bulk properties
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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.ed.ac.uk |