Gap renormalization of molecular crystals from density-functional theory

Sivan Refaely-Abramson*, Sahar Sharifzadeh, Manish Jain, Roi Baer, Jeffrey B. Neaton, Leeor Kronik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

243 Scopus citations

Abstract

Fundamental gap renormalization due to electronic polarization is a basic phenomenon in molecular crystals. Despite its ubiquity and importance, all conventional approaches within density-functional theory completely fail to capture it, even qualitatively. Here, we present a new screened range-separated hybrid functional, which, through judicious introduction of the scalar dielectric constant, quantitatively captures polarization-induced gap renormalization, as demonstrated on the prototypical organic molecular crystals of benzene, pentacene, and C60. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.

Original languageAmerican English
Article number081204
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number8
DOIs
StatePublished - 30 Aug 2013

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