Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches
Description:
Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The ph…
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Date:
October 25, 1991
Creator:
Xu, Chunhui.
Item Type:
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Partner:
UNT Libraries Government Documents Department