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

Tawfik, SA; El-Sheikh, SM; Salem, NM

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

Tawfik, SA

El-Sheikh, SM Salem, NM

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Publication Type:: Journal Article
Citation:: Physica E: Low-Dimensional Systems and Nanostructures, 2011, 43 (7), pp. 1360 - 1364
Issue Date:: 2011-05-01

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Field	Value	Language
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	El-Sheikh, SM	en_US
dc.contributor.author	Salem, NM	en_US
dc.date.issued	2011-05-01	en_US
dc.identifier.citation	Physica E: Low-Dimensional Systems and Nanostructures, 2011, 43 (7), pp. 1360 - 1364	en_US
dc.identifier.issn	1386-9477	en_US
dc.identifier.uri	http://hdl.handle.net/10453/116503
dc.description.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. © 2011 Elsevier B.V. All rights reserved.	en_US
dc.relation.ispartof	Physica E: Low-Dimensional Systems and Nanostructures	en_US
dc.relation.isbasedon	10.1016/j.physe.2011.03.006	en_US
dc.subject.classification	Applied Physics	en_US
dc.title	First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach	en_US
dc.type	Journal Article
utslib.citation.volume	7	en_US
utslib.citation.volume	43	en_US
utslib.for	0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	1007 Nanotechnology	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	closed_access
pubs.issue	7	en_US
pubs.publication-status	Published	en_US
pubs.volume	43	en_US

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. © 2011 Elsevier B.V. All rights reserved.

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http://hdl.handle.net/10453/116503