Gap renormalization of molecular crystals from density-functional theory
Data(s) |
30/08/2013
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Resumo |
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. |
Formato |
application/pdf |
Identificador |
http://eprints.iisc.ernet.in/47432/1/Phys_Rev_B_88-8_081204_2013.pdf 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. |
Publicador |
American Physical Society |
Relação |
http://dx.doi.org/10.1103/PhysRevB.88.081204 http://eprints.iisc.ernet.in/47432/ |
Palavras-Chave | #Physics |
Tipo |
Journal Article PeerReviewed |