Ab initio Study of High Pressure Phase Transition in GaN
Document Type
Article
Publication Date
11-1994
Department
Department of Physics
Abstract
The total energy of GaN as a function of unit cell volume has been calculated for the wurtzite, zinc-blende, and rocksalt phases by the ab initio all-electron periodic Hartree-Fock method. The gallium 3d levels were treated as fully relaxed band states, and the internal coordinates c/a and u in the wurtzite phase were optimized. The calculated transition pressure between the wurtzite rocksalt phases comes out to be about 52 GPa at the Hartree-Fock level and about 35 GPa at the correlated level. The calculated electronic structure shows strong hybridization of Ga 3d and N 2s states with the ordering as Ga 3d < N 2s < N 2p in all the phases. The band gap is direct at Γ in the wurtzite and zinc-blende phases and is indirect in the high pressure rocksalt phase where the valence band maximum is shifted away from the Γ point.
Publication Title
Journal of Physics and Chemistry of Solids
Recommended Citation
Pandey, R.,
Jaffe, J.,
&
Harrison, N.
(1994).
Ab initio Study of High Pressure Phase Transition in GaN.
Journal of Physics and Chemistry of Solids,
55(11), 1357-1361.
http://doi.org/10.1016/0022-3697(94)90221-6
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/5363
Publisher's Statement
© 1994