Paul Erhart et al 2006 J. Phys.: Condens. Matter 18 6585 doi:10.1088/0953-8984/18/29/003
Paul Erhart1, Niklas Juslin2, Oliver Goy3, Kai Nordlund2, Ralf Müller3 and Karsten Albe1
Show affiliationsAn 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.
34.20.Cf Interatomic potentials and forces
63.20.D- Phonon states and bands, normal modes, and phonon dispersion
61.50.Lt Crystal binding; cohesive energy
68.65.-k Low-dimensional, mesoscopic, and nanoscale systems: structure and nonelectronic properties
Surfaces, interfaces and thin films
Issue 29 (26 July 2006)
Received 24 May 2006, in final form 6 June 2006
Published 30 June 2006
Paul Erhart et al 2006 J. Phys.: Condens. Matter 18 6585
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