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 ${\ensuremath{\epsilon}}_{\ensuremath{\infty}}$ is 12% higher than experiment.
Keywords
DielectricLocal-density approximationPhysicsConstant (computer programming)Ab initioCondensed matter physicsWork (physics)Convergence (economics)Quantum mechanicsDensity functional theory
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Publication Info
- Year
- 1986
- Type
- article
- Volume
- 33
- Issue
- 10
- Pages
- 7017-7021
- Citations
- 568
- Access
- Closed
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Cite This
Stefano Baroni,
Raffaele Resta
(1986).
<i>Ab initio</i>calculation of the macroscopic dielectric constant in silicon.
Physical review. B, Condensed matter
, 33
(10)
, 7017-7021.
https://doi.org/10.1103/physrevb.33.7017
Identifiers
- DOI
- 10.1103/physrevb.33.7017