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

Author(s)

Ferreira, M. S. ; Rocha, C. G. ; Lawlor, J. A. ; Venezuela, P. ; Amorim, R. G. ; Rocha, A. R.

• Document type: Journal article
• Source: EPL; v. 117, n. 2 JAN 2017.
• Web of Science Citations: 2

Abstract

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