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Updated: May 9, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene
M Schüler1, M Rösner, T O Wehling
1Institut für Theoretische Physik, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany. mschueler@itp.uni-bremen.de
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.
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