Ab initio theory of gate induced gaps in graphene bilayers
Ab initio theory of gate induced gaps in graphene bilayers
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DOI：
10.1103/physrevb.75.155115
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发表时间：
2007-04-01
影响因子：
3.7
通讯作者：
MacDonald, A. H.
中科院分区：
文献类型：
--
作者：
Min, Hongki;Sahu, Bhagawan;MacDonald, A. H.
我们使用从头算密度泛函理论研究石墨烯双层中出现的栅极电压引起的间隙。我们的计算证实了现象学紧束缚模型和连续统模型所暗示的定性图像。我们讨论了在小栅极电压下增强外部层间电势的筛选，这在从头计算中更为明显，并使用紧束缚模型自洽 Hartree 计算来量化晶体不均匀性的作用。
We study the gate-voltage induced gap that occurs in graphene bilayers using ab initio density functional theory. Our calculations confirm the qualitative picture suggested by phenomenological tight-binding and continuum models. We discuss enhanced screening of the external interlayer potential at small gate voltages, which is more pronounced in the ab initio calculations, and quantify the role of crystalline inhomogeneity using a tight-binding model self-consistent Hartree calculation.