| Full text | |
| Author(s): |
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 |
| 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 |