Gap renormalization of molecular crystals from density-functional theory

Refaely-Abramson, Sivan and Sharifzadeh, Sahar and Jain, Manish and Baer, Roi and Neaton, Jeffrey B. and Kronik, Leeor (2013) Gap renormalization of molecular crystals from density-functional theory. In: Physical Review B, 88 (8). 081204_1-081204_5.

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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 C-60. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.

Item Type:	Journal Article
Publication:	Physical Review B
Publisher:	American Physical Society
Additional Information:	Copyright of this article belongs to American Physical Society.
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	26 Sep 2013 06:43
Last Modified:	26 Sep 2013 06:43
URI:	http://eprints.iisc.ac.in/id/eprint/47432

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