Optics of semiconductors from meta-generalized-gradient-approximation-based time-dependent density-functional theory

V. U. Nazarov*, G. Vignale

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

Abstract

We calculate the optical spectra of silicon, germanium, and zinc blende semiconductors in the adiabatic time-dependent density-functional formalism, making use of kinetic energy density-dependent [meta-generalized-gradient- approximation (GGA)] exchange-correlation functionals. We find excellent agreement between theory and experiment. The success of the theory on this notoriously difficult problem is traced to the fact that the exchange-correlation kernel of meta-GGA supports a singularity of the form α/q2 (where q is the wave vector and α is a constant), whereas previously employed approximations (e.g., local-density and generalized gradient approximations) do not. Thus, the use of the adiabatic meta-GGA opens a new path for handling the extreme nonlocality of the time-dependent exchange-correlation potential in solid-state systems.

Original languageAmerican English
Article number216402
JournalPhysical Review Letters
Volume107
Issue number21
DOIs
StatePublished - 15 Nov 2011
Externally publishedYes

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