Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

@article{Liu2014TemperatureAC,
  title={Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).},
  author={Jian Liu and Luana Sucupira Pedroza and Carissa Misch and Maria Victoria Fernandez-Serra and Philip B. Allen},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2014},
  volume={26 27},
  pages={
          274204
        }
}
  • Jian Liu, L. Pedroza, +2 authors P. B. Allen
  • Published 31 December 2013
  • Materials Science, Chemistry, Physics, Medicine
  • Journal of physics. Condensed matter : an Institute of Physics journal
We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The… 
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