Exact exchange kohn-sham formalism applied to semiconductors

M. Städele, M. Moukara, J. A. Majewski, P. Vogl

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296 Scopus citations

Abstract

We present a Kohn-Sham method that allows one to treat exchange interactions exactly within density-functional theory. The method is used to calculate lattice constants, cohesive energies, Kohn-Sham eigenvalues, dielectric functions, and effective masses of various zinc-blende semiconductors (Si, Ge, C, SiC, GaAs, AlAs, GaN, and AlN). The results are compared with values obtained within the local-density approximation, generalized gradient approximations, the Krieger-Li-Iafrate approximation for the Kohn-Sham exchange potential, and the Hartree-Fock method. We find that the exact exchange formalism, augmented by local density or generalized gradient correlations, yields both structural and optical properties in excellent agreement with experiment. Exact exchange-only calculations are found to lead to densities and energies that are close to Hartree-Fock values but to eigenvalue gaps that agree with experiment within 0.2 eV. The generalized gradient approximations for exchange yield energies that are much improved compared to local-density values. The exact exchange contribution to the discontinuity of the exchange-correlation potential is computed and discussed in the context of the band-gap problem.

Original languageEnglish
Pages (from-to)10031-10043
Number of pages13
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume59
Issue number15
DOIs
StatePublished - 1999
Externally publishedYes

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