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Details of Grant 

EPSRC Reference: GR/R62618/01
Title: First Principles Simulation of Covalently Bonded Materials
Principal Investigator: Briddon, Dr P
Other Investigators:
Jones, Professor R Heggie, Professor MI
Researcher Co-Investigators:
Project Partners:
IBM
Department: School of Chemistry
Organisation: Newcastle University
Scheme: JREI
Starts: 01 August 2002 Ends: 31 July 2005 Value (£): 172,380
EPSRC Research Topic Classifications:
Materials Characterisation
EPSRC Industrial Sector Classifications:
Manufacturing Electronics
Energy
Related Grants:
Panel History:  
Summary on Grant Application Form
A parallel processing computer facility is sought to perform first principles density functional studies in a number of problems in materials science, semiconductor physics and chemistry. This proposal is intended to enhance our cross-institutional collaboration. Specific problems to be addressed include (a) extended defects in semiconductors, their movement and electrical properties; (b) surface doping of diamond (c) technological properties of graphite; (d) point defects in semiconductors and their associated electrical, optical and vibrational properties; (e) the interaction and inter-conversion between point and extended defects; and (f) novel forms of carbon.
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Further Information:  
Organisation Website: http://www.ncl.ac.uk