Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride

J. Nord, K. Albe, P. Erhart, and K. Nordlund
Journal of Physics: Condensed Matter 15, 5649 (2003)
doi: 10.1088/0953-8984/15/32/324
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An 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.