Journal
PHYSICAL REVIEW B
Volume 81, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.125437
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Funding
- Stichting voor Fundamenteel Onderzoek der Materie (FOM), The Netherlands
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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.
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