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Special quasirandom structures for binary/ternary group IV random alloys

Chroneos, A.; Jiang, C.; Grimes, R. W. and Schwingenschlögl, U. (2010). Special quasirandom structures for binary/ternary group IV random alloys. Chemical Physics Letters , 493(1-3) pp. 97–102.

URL: http://www.sciencedirect.com/science/article/pii/S...
DOI (Digital Object Identifier) Link: http://dx.doi.org/10.1016/j.cplett.2010.04.068
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Abstract

Simulation of defect interactions in binary/ternary group IV semiconductor alloys at the density functional theory level is difficult due to the random distribution of the constituent atoms. The special quasirandom structures approach is a computationally efficient way to describe the random nature. We systematically study the efficacy of the methodology and generate a number of special quasirandom cells for future use. In order to demonstrate the applicability of the technique, the electronic structures of E centers in Si1-xGex and Si1-x-yGexSny alloys are discussed for a range of nearest neighbor environments.

Item Type: Journal Article
Copyright Holders: 2010 Elsevier B.V.
ISSN: 0009-2614
Academic Unit/Department: Mathematics, Computing and Technology > Engineering & Innovation
Item ID: 35203
Depositing User: Alexander Chroneos
Date Deposited: 08 Nov 2012 10:14
Last Modified: 08 Nov 2012 10:14
URI: http://oro.open.ac.uk/id/eprint/35203
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