Logo of Phonon Hexagonal GaN


K.Parlinski and Y.Kawazoe,
Ab initio study of phonons in hexagonal GaN,
Phys.Rev. B 60 15 511 (1999).

Crystal: 2H-GaN
Software: Ab initio VASP ver. 3.8
Space group: hexagonal, P6_3mc (C_6v^4) (Z=2)
Lattice constants: a=3.1328, c=5.1078 angst.
Supercell: rhombohedral: As=2a+c, Bs=2b+c, Cs=-2a-2b+c, where (As,Bs,Cs) and (a,b,c) are supercell and primitive hexagonal cells, respectively.
Pseudopotentials: ultrasoft Vanderbilt.
k-points: 2x2x2
Symmetry adapted force constants.
LO/TO splitting fitted from experiment.

Phonon dispersion relations of GaN:

Phonon Dispersion Curves of hexagonal 2H-GaN

Experimental points:

T.Ruf, J.Serrano, M.Cartdona, P.Pavone, M.Pabst, M.Krisch, M.D'Astuto, T.Suski, I.Grzegory and M.Leszczynski, Phys.Rev.Lett. 86, 906 (2001).