# 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 } }

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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