Finite-element implementation for electron transport in nanostructures
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© 2006 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 124, Issue 5 and may be found at http://scitation.aip.org/content/aip/journal/jcp/124/5/10.1063/1.2162900.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2006
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Language
en
Pages
054707/1-8
Series
The Journal of Chemical Physics, Volume 124, Issue 5
Abstract
We have modeled transport properties of nanostructures using Green’s-function method within the framework of the density-functional theory. The scheme is computationally demanding, so numerical methods have to be chosen carefully. A typical solution to the numerical burden is to use a special basis-function set, which is tailored to the problem in question, for example, the atomic-orbital basis. In this paper we present our solution to the problem. We have used the finite-element method with a hierarchical high-order polynomial basis, the so-called p elements. This method allows the discretation error to be controlled in a systematic way. The p elements work so efficiently that they can be used to solve interesting nanosystems described by nonlocal pseudopotentials. We demonstrate the potential of the implementation with two different systems. As a test system a simple Na-atom chain between two leads is modeled and the results are compared with several previous calculations. Secondly, we consider a thin hafnium dioxide (HfO2) layer on a silicon surface as a model for a gate structure of the next generation of microelectronics.Description
Keywords
electron transport, finite-element method
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Citation
Havu, P. & Havu, V. & Puska, M. J. & Hakala, M. H. & Foster, Adam S. & Nieminen, R. M. 2006. Finite-element implementation for electron transport in nanostructures. The Journal of Chemical Physics. Volume 124, Issue 5. 054707/1-8. ISSN 1089-7690 (electronic). ISSN 0021-9606 (printed). DOI: 10.1063/1.2162900