Chroneos, A.; Jiang, C.; Grimes, R. W. and Schwingenschlögl, U.
|DOI (Digital Object Identifier) Link:||http://doi.org/10.1016/j.cplett.2010.04.068|
|Google Scholar:||Look up in Google Scholar|
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.|
|Academic Unit/Department:||Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
|Depositing User:||Alexander Chroneos|
|Date Deposited:||08 Nov 2012 10:14|
|Last Modified:||18 Jan 2016 15:57|
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