First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

Abbas, S, El-Sheikh, S and Salem, N 2011, 'First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach', Physica E: Low-Dimensional Systems and Nanostructures, vol. 43, no. 7, pp. 1360-1364.


Document type: Journal Article
Collection: Journal Articles

Title First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach
Author(s) Abbas, S
El-Sheikh, S
Salem, N
Year 2011
Journal name Physica E: Low-Dimensional Systems and Nanostructures
Volume number 43
Issue number 7
Start page 1360
End page 1364
Total pages 5
Publisher Elsevier BV * North-Holland
Abstract We introduce a new simplified method for computing the electron field emission current in short carbon nanotubes and graphene sheets using ab-initio computation in slab-periodic simulation cells. The evolution of the wave functions using Time-Dependent Density Functional Theory is computed by utilizing the CrankNicholson propagator and using the Octopus code (Castro et al., 2006 [1]), where we skip the wave function relaxation step elaborated by Han et al. (2002) [2], and apply a norm-conserving wave propagation method instead of the norm-nonconserving seventh-order Taylor Expansion method used by Araidai et al. (2004) [3]. Our method is mainly geared towards reducing the time it takes to compute the wave function propagation and enhancing the calculation precision. We found that in pristine carbon nanotubes, the emitted charge tends to emerge mostly from electrons that are concentrated at the nanotube tip region. The charge beam concentrates into specific channel structures, showing the utility of carbon nanotubes in precision emission applications.
Subject Quantum Chemistry
Radiation and Matter
Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1016/j.physe.2011.03.006
Copyright notice © 2011 Elsevier B. V.
ISSN 1386-9477
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