Volume 117, Number 2, January 2017
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||09 March 2017|
Commensurability effect on the electronic structure of carbon nanostructures: Impact on supercell calculations in nanotubes
1 School of Physics, Trinity College Dublin - Dublin 2, Ireland
2 CRANN, Trinity College Dublin - Dublin 2, Ireland
3 Instituto de Física, Universidade Federal Fluminense - Niterói, RJ, Brazil
4 Departamento de Fisica, ICEx, Universidade Federal Fluminense - Volta Redonda, RJ, Brazil
5 Instituto de Física Teórica, Universidade Estadual Paulista (Unesp) - São Paulo, SP, Brazil
6 Department of Chemical Engineering, Massachusetts Institute of Technology - Cambridge, MA, USA
Received: 13 December 2016
Accepted: 20 February 2017
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.
PACS: 71.15.-m – Methods of electronic structure calculations / 73.63.Fg – Nanotubes / 73.22.Pr – Electronic structure of graphene
© EPLA, 2017
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