title: Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).
abstract: 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 configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The 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 simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.
authors.affiliation: Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794-3800, USA.
authors.forename: Jian
authors.initials: J
authors.lastname: Liu
authors.forename: Luana S
authors.initials: LS
authors.lastname: Pedroza
authors.forename: Carissa
authors.initials: C
authors.lastname: Misch
authors.forename: Maria V
authors.initials: MV
authors.lastname: Fernández-Serra
authors.forename: Philip B
authors.initials: PB
authors.lastname: Allen
mesh_terms: D000497:Alloys / Q000737:chemistry*; D001665:Binding Sites; D003198:Computer Simulation; D019277:Entropy; D005708:Gallium / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D012666:Semiconductors; D013696:Temperature; D015034:Zinc Oxide / Q000737:chemistry*
chemical_list: D000497:Alloys; C473348:gallium nitride; D005708:Gallium; D015034:Zinc Oxide