2014
DOI: 10.1088/1674-1056/23/4/047103
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Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide

Abstract: Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, "Erratum: Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films", Phys. Rev. B 1992Rev. B , 46 1948. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functi… Show more

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