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arXiv 1002.1268cond-mat.mes-hallcond-mat.str-el
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波纹石墨烯中的电子密度分布和屏蔽

Electron density distribution and screening in rippled graphene sheets

Marco Gibertini, Andrea Tomadin, Marco Polini, A. Fasolino, M. I. Katsnelson

摘要:

单层石墨烯片的典型特征在于长波长波纹(波纹),其可以被示出为具有标量和矢量分量的相当强的电势的起源。我们基于自洽的Kohn-Sham-Dirac密度函数方法,对存在这些波纹诱导外场的载流子密度分布进行了广泛的微观研究。我们发现,空间密度波动基本上是由标量分量控制的,特别是在近中性的石墨烯片中,并且面内原子位移与面外原子位移一样重要。后一个事实是在起源的电子空穴水坑,它没有明显的相关性与平面外的地形波纹的复杂的空间分布。在我们已经探索的参数范围内,交换和相关贡献的科恩-沙姆潜力似乎发挥次要作用。

英文摘要:

Single-layer graphene sheets are typically characterized by long-wavelength corrugations (ripples) which can be shown to be at the origin of rather strong potentials with both scalar and vector components. We present an extensive microscopic study, based on a self-consistent Kohn-Sham-Dirac density-functional method, of the carrier density distribution in the presence of these ripple-induced external fields. We find that spatial density fluctuations are essentially controlled by the scalar component, especially in nearly-neutral graphene sheets, and that in-plane atomic displacements are as important as out-of-plane ones. The latter fact is at the origin of a complicated spatial distribution of electron-hole puddles which has no evident correlation with the out-of-plane topographic corrugations. In the range of parameters we have explored, exchange and correlation contributions to the Kohn-Sham potential seem to play a minor role.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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