Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene.
Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene, and benzene.
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DOI：
10.1103/physrevlett.111.036601
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发表时间：
2013-02
影响因子：
8.6
通讯作者：
M. Schüler;M. Rösner;T. Wehling;A. Lichtenstein;M. Katsnelson
中科院分区：
文献类型：
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作者：
M. Schüler;M. Rösner;T. Wehling;A. Lichtenstein;M. Katsnelson
为了了解非局域库仑相互作用如何影响相关电子材料的相图，我们报告了一种通过仅具有现场相互作用 U(*) 的有效哈伯德模型来近似具有非局域相互作用的相关晶格模型的方法。有效模型由 Peierls-Feynman-Bogoliubov 变分原理定义。我们发现，交互作用 U 的局部部分根据 U(*)=U-V[over ˆ] 进行了减少，其中 V[over ˆ] 是非局部交互作用的加权平均值。对于石墨烯、硅烯和苯，我们发现非局部库仑相互作用可以在较宽的掺杂范围内将有效局部相互作用降低 2 倍以上。
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.