Authors: Lassen, B.; Willatzen, M.; Melnik, R.

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 4, August 2006 , pp. 588-597(10)

Publisher: American Scientific Publishers

Abstract:

In this paper a general method of treating Hamiltonians of deformed nanoscale semiconductor structures based on a Taylor series expansion is used to derive two second-order approximations with respect to a known deformation, one based on the weak formulation and one based on the strong formulation of the problem. In the case of the strong formulation of the problem appropriate interface boundary conditions are derived. In addition, a second-order approximation with respect to a known strain tensor is derived. As a model example, energies for a one-dimensional Kronig-Penney potential are calculated with an exact, a first-order and a second-order strain Hamiltonian. Also, the more realistic example of a rectangular quantum dot is studied. In this example the strain tensor is found using linear isotropic strain theory and the resulting strain tensor is used to study the influence of including first- and second-order strain contributions in electronic band-structure calculations.

Keywords: STRAIN; SCHRODINGER EQUATION; WEAK FORMULATION; STRONG FORMULATION; TAYLOR SERIES EXPANSION

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2006.014

Publication date: 2006-08-01

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• Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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