Finite-element implementation for electron transport in nanostructures

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

2006

Department

Department of Applied Physics
Department of Mathematics and Systems Analysis

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Language

en

Pages

8

Series

Journal of Chemical Physics, Volume 124, issue 5, pp. 1-8

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.

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Keywords

electron transport, finite-element method

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DOI

10.1063/1.2162900

Citation

Havu, P, Havu, V, Puska, M J, Hakala, M H, Foster, A S & Nieminen, R M 2006, 'Finite-element implementation for electron transport in nanostructures', Journal of Chemical Physics, vol. 124, no. 5, 054707, pp. 1-8. https://doi.org/10.1063/1.2162900

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https://urn.fi/URN:NBN:fi:aalto-202510088031

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[article-cris] Perustieteiden korkeakoulu / SCI