Analytic bond-order potential for atomistic simulations of zinc oxide

P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe
Journal of Physics: Condensed Matter 18, 6585 (2006)
doi: 10.1088/0953-8984/18/29/003
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An interatomic potential for zinc oxide and its elemental constituents is derived based on an analytical bond-order formalism. The model potential provides a good description of the bulk properties of various solid structures of zinc oxide including cohesive energies, lattice parameters, and elastic constants. For the pure elements zinc and oxygen the energetics and structural parameters of a variety of bulk phases and in the case of oxygen also molecular structures are reproduced. The dependence of thermal and point defect properties on the cutoff parameters is discussed. As exemplary applications the irradiation of bulk zinc oxide and the elastic response of individual nanorods are studied.