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 ε∞ is 12% higher than experiment.
Ab initio calculation of the macroscopic dielectric constant in silicon / Baroni, S.; Resta, R.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - 33:10(1986), pp. 7017-7021. [10.1103/PhysRevB.33.7017]