An interatomic potential study of the properties of gallium nitride
Document Type
Article
Publication Date
11-3-1997
Abstract
A set of interatomic pair potentials were derived for gallium nitride within the shell-model approach. It was shown that the potential set successfully reproduces the properties of the fourfold-coordinated wurtzite and zinc-blende structures as well as the sixfold-coordinated rock-salt structure. The high-pressure phase transition from wurtzite to rock-salt structure is correctly described yielding the phase transition pressure of 50 GPa. The calculated formation energies of intrinsic point defects reveal that vacancies are the dominant native defects in GaN. Lastly, the calculated structure relaxation of the zinc-blende (110) surface predicts a layer rotation angle of 9° in agreement with the results of recent first-principles calculations.
Publication Title
Journal of Physics Condensed Matter
Recommended Citation
Zapol, P.,
Pandey, R.,
&
Gale, J.
(1997).
An interatomic potential study of the properties of gallium nitride.
Journal of Physics Condensed Matter,
9(44), 9517-9525.
http://doi.org/10.1088/0953-8984/9/44/008
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/9636