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Keywords:

  • density functional theory;
  • GaAs;
  • nanowires;
  • phonon band structure

The phonon bands of GaAs with zinc blende and wurtzite structures have been calculated by DFT method. The estimated phonon frequencies at the center of Brillouin zone are compared with results of recent Raman spectroscopy studies of GaAs nanowires, where the formation of the wurtzite structure is favorable. Present calculations confirm the assignments of the peaks in the spectra to transfer optical (TO) and longitudinal optical (LO) phonon modes in wurtzite structure in forming GaAs nanowires.