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Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms

By Gerhard Klimeck1, Timothy Boykin2

1. Purdue University 2. University of Alabama in Huntsville



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The broadening of the conduction and valence band edges due to compositional disorder in alloyed materials of finite extent is studied using an s p3 s ∗ tight binding model. Two sources of broadening due to configuration and concentration disorder are identified. The concentrational disorder dominates for systems up to at least one million atoms and depends on problem size through an inverse square root law. Significant differences (over 12 meV) in band edge energies are seen depending on choice of granularity of alloy clusters.


This document is a preprint of the publication: Fabiano Oyafuso, Gerhard Klimeck, R. Chris Bowen, and Timothy B. Boykin, Journal of Computational Electronics, Vol 1. Issue 3, pp. 317-321 (2002). Published Article.

Cite this work

Researchers should cite this work as follows:

  • Gerhard Klimeck; Timothy Boykin (2008), "Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms," https://nanohub.org/resources/3821.

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