Abstract—The phonon dispersion relations and density of states of the nitrides BN, AlN, GaN and InN in the wurtzite structure are investigated by using separately the local density approximation (LDA) and the generalized gradient approximation (GGA) within the framework of density functional theory. The results show that the highest optical phonon frequency at the Brillouin zone center decreases, but the phonon band gap increases, with increasing the cation/anion mass ratio. The frequencies calculated with GGA are lower than those with LDA. The GGA is more suitable for AlN and GaN, but the LDA for BN and InN.

Index Terms—Phonon dispersion, phonon density of states, III-N compound semiconductor, wurtzite structure.

The authors are with the Department of Physics, Inner Mongolia University, Hohhot, China 010021 (e-mail: xxliang@imu.edu.cn).

Cite:J. J. Zhang, G. J. Zhao, and X. X. Liang, "First-Principle Studies of Phonons III-N Compound Semiconductors in Wurtzite Structure," International Journal of Applied Physics and Mathematics vol. 3, no. 4, pp. 227-230, 2013.