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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Commensurability effect on the electronic structure of carbon nanostructures: Impact on supercell calculations in nanotubes

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Ferreira, M. S. ; Rocha, C. G. ; Lawlor, J. A. ; Venezuela, P. ; Amorim, R. G. ; Rocha, A. R.
Total Authors: 6
Document type: Journal article
Source: EPL; v. 117, n. 2 JAN 2017.
Web of Science Citations: 2

Friedel oscillations are ubiquitous features seen in all impurity-doped metallic structures but in the case of graphene-like materials they are not so evident because the relevant wavelengths are perfectly commensurate with the lattice parameter. Here we demonstrate that this commensurability effect leads to a slow convergence of supercell-based total energy calculations in impurity-doped carbon nanotubes. We derive a mathematically transparent expression for the formation energy and identify a very distinctive dependence on the size of the supercell unit. We make use of this dependence through a simple extrapolation scheme to obtain density functional theory results with accuracy levels that would otherwise require enormously large unit cells. Copyright (C) EPLA, 2017 (AU)

FAPESP's process: 15/26862-4 - Simulating electronic transport using QM/MM and adaptive Monte Carlo methods: applications to DNA Chips
Grantee:Alexandre Reily Rocha
Support type: Scholarships abroad - Research
FAPESP's process: 11/11973-4 - ICTP South American Institute for Fundamental Research: a regional center for theoretical physics
Grantee:Nathan Jacob Berkovits
Support type: Research Projects - Thematic Grants