Third M.I.T. Conference on Computational Fluid and Solid Mechanics June 14–17, 2005  

A general treatment of deformation effects in Hamiltonians for nanoscale systems

B. Lassen*, M. Willatzen, R. Melnik
Mads Clausen Institute for Product Innovation, University of Southern Denmark, Grundtvigs Allé 150, DK-6400 Sønderborg, Denmark
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ABSTRACT
In this paper a general method of treating Hamiltonians of deformed nanoscale systems is proposed. This method is used to derive a second-order strain Hamiltonian. As an example, energies for a one-dimensional strained Krönig- Penney potential are calculated with exact, first-order, and second-order strain Hamiltonians.

Keywords:  Deformations; Nonlinear strain effects; Quantum mechanics; Crystal Hamiltonian; Krönig-Penney model; Taylor series expansion
* Corresponding author. Tel.:+45 6550 1680; Fax: +45 6550 1660; E-mail: benny@mci.sdu.dk