Städele M, Moukara M, Majewski J, Vogl P, Görling A (1999)
Publication Type: Journal article, Original article
Publication year: 1999
Original Authors: Städele M., Moukara M., Majewski J.A., Vogl P., Görling A.
Publisher: American Physical Society
Book Volume: 59
Pages Range: 10031-10043
Journal Issue: 15
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0141948495&origin=inward
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. ©1999 The American Physical Society.
APA:
Städele, M., Moukara, M., Majewski, J., Vogl, P., & Görling, A. (1999). Exact exchange Kohn-Sham formalism applied to semiconductors. Physical Review B, 59(15), 10031-10043.
MLA:
Städele, Martin, et al. "Exact exchange Kohn-Sham formalism applied to semiconductors." Physical Review B 59.15 (1999): 10031-10043.
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