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American Physical Society, Physical Review Letters, 3(111), 2013

DOI: 10.1103/physrevlett.111.036601

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Optimal Hubbard Models for Materials with Nonlocal Coulomb Interactions: Graphene, Silicene, and Benzene

Journal article published in 2013 by M. Schuler ORCID, M. Rosner, T. O. Wehling, A. I. Lichtenstein, M. I. Katsnelson
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This paper is available in a repository.

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Abstract

To understand how nonlocal Coulomb interactions affect the phase diagram of correlated electron materials, we report on a method to approximate a correlated lattice model with nonlocal interactions by an effective Hubbard model with on-site interactions U^{*} only. The effective model is defined by the Peierls-Feynman-Bogoliubov variational principle. We find that the local part of the interaction U is reduced according to U^{*}=U-V[over ¯], where V[over ¯] is a weighted average of nonlocal interactions. For graphene, silicene, and benzene we show that the nonlocal Coulomb interaction can decrease the effective local interaction by more than a factor of 2 in a wide doping range.