| EPSRC Reference: |
GR/J89897/01 |
| Title: |
THEORETICAL STUDIES OF HIGH PRESSURE PHASES IN SEMICONDUCTORS |
| Principal Investigator: |
Crain, Professor J |
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| Department: |
Sch of Physics and Astronomy |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
10 May 1994 |
Ends: |
09 May 1997 |
Value (£): |
1,522
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Summary on Grant Application Form |
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We seek to obtain 400 hours/year for three years on the EPSRC RAL Cray supercomputer. This will form the major computational resource for a linked experimental and theoretical physics programme devoted to exploring the physics of semiconductors under high pressure. The theoretical aspect of this work will involve first-principles calculations of total energy, electronic structure and optical properties of several families of semiconductors with a view to understanding the effects of high pressure on structural stability and bonding changes at phase transitions. The technique we will apply (the Full- potential Linear Augmented Plane Wave method) is extremely accurate but is highly computer-intensive and memory-demanding. The code has been custom- vectorized for efficient operation on the Cray XMP and YMP. We will specifically study high-pressure effects and phase transitions in III-V, II-VI and I-VII compound semiconductors. Across this series there are wide variations in ionicity, bondlength and d-p hybridisation. Understanding pressure effects in these important materials is both of immense fundamental interest and potential value in band structure and device engineering. The results of these calculations will be compared to those obtained experimentally using a novel x-ray detection method and synchrotron radiation from the SRS, Daresbury.
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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 |
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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 |