First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations

  title={First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations},
  author={Chee Kwan Gan and Yuan Ping Feng and David J. Srolovitz},
  journal={Physical Review B},
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4, 1/2$, and 3/4. The effect of lattice vibrations on the phase diagram, commonly omitted from semiconductor alloy phase diagram calculations, are included through first-principles calculations of phonon spectra. Inclusion of lattice vibrations leads to a large… 
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