Paper Title:
Defect Properties in GaN: Ab Initio and Empirical Potential Calculations
  Abstract

The defect properties and atomic configurations in GaN have been comparatively investigated using density functional theory (DFT) and molecular dynamics method with two representative potentials. The DFT calculations show that the relaxation of vacancies is generally small, but the relaxation around antisite defects is large. The N interstitials, starting from any possible configurations, eventually relax into a N+-N< 0 2 11 > split interstitial. In the case of Ga interstitials, the most stable configuration is a Ga octahedral interstitial, but the Ga+-Ga< 0 2 11 > split interstitial can bridge the gap between non-bounded Ga atoms. The formation energies of vacancies and antisite defects obtained using the Stillinger-Weber potential (SW) are in reasonable agreement with those obtained by DFT calculations, whereas the Tersoff-Brenner (TB) potential better describes the behavior of N interstitials.

  Info
Periodical
Materials Science Forum (Volumes 475-479)
Main Theme
Edited by
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
Pages
3087-3090
DOI
10.4028/www.scientific.net/MSF.475-479.3087
Citation
F. Gao, E. J. Bylaska, W. J. Weber, "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations", Materials Science Forum, Vols. 475-479, pp. 3087-3090, 2005
Online since
January 2005
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