Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy $_{1-x}$$_x$

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Abstract

We present total energy and force calculations on the (GaN)${1-x}$(ZnO)${x}$alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluster expansion (CE) model proposed in a previous study. Surprisingly large local atomic coordinate relaxations are found by 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 configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. Entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC. An empirical model for the dependence of bond length on local chemical environments is proposed.

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URL

https://arxiv.org/abs/1401.0072

PDF

https://arxiv.org/pdf/1401.0072