J Nord et al 2003 J. Phys.: Condens. Matter 15 5649 doi:10.1088/0953-8984/15/32/324
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride
J Nord1, K Albe2, P Erhart2 and K Nordlund1
Show affiliationsAn analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the pure constituents. For the systematic fit of the potential parameters reference data are taken from total-energy calculations within the density functional theory if not available from experiments. Although long-range interactions are not explicitly included in the potential, the present model provides a good fit to different structural geometries including defects and high-pressure phases of GaN.
- PACS
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71.15.Nc Total energy and cohesive energy calculations
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 32 (20 August 2003)
Received 8 May 2003
Published 1 August 2003
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Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride
J Nord et al 2003 J. Phys.: Condens. Matter 15 5649
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Optically driven silicon-based quantum gates with potential for high-temperature operation
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