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May 15, 1986Physical review. B, Condensed matter591 citations

Ab initiocalculation of the macroscopic dielectric constant in silicon

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SBStefano BaroniRRRaffaele Resta

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Abstract

We perform a first-principles calculation of the static dielectric constant of Si in the framework of density-functional theory. The only essential approximation used in this work is the local-density approximation (LDA): norm-conserving pseudopotentials and large plane-wave basis sets are used, numerical roundoff and convergence errors are kept below 1%. The present calculation gives for the first time the ``exact'' value of the macroscopic dielectric constant at the LDA level. The theoretical value of _ is 12% higher than experiment.

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Cite This Study

Baroni et al. (1986) studied this question.

synapsesocial.com/papers/6a21bd3fc20e836a50e35d62https://doi.org/10.1103/physrevb.33.7017
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