Pulikkotil, J. J.; Chroneos, A. and Schwingenschlögl, U.
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|DOI (Digital Object Identifier) Link:||http://doi.org/10.1063/1.3618671|
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The structure of the Sn1-xGex random alloys is studied using density functional theory and the coherent potential approximation. We report on the deviation of the Sn1-xGex alloys from Vegard's law, addressing their full compositional range. The findings are compared to the related Si1-xGex alloys and to experimental results. Interestingly, the deviation from Vegard's law is quantitatively and qualitatively different between the Sn1-xGex and Si1-xGex alloys. An almost linear dependence of the bulk modulus as a function of composition is found for Si1-xGex, whereas for Sn1-xGex the dependence is strongly nonlinear.
|Item Type:||Journal Article|
|Copyright Holders:||2011 American Institute of Physics.|
|Extra Information:||This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.|
|Keywords:||CPA calculations; density functional theory; elastic moduli; energy gap; germanium alloys; ground states; lattice constants; semiconductor materials; tin alloys|
|Academic Unit/Department:||Mathematics, Computing and Technology > Engineering & Innovation
Mathematics, Computing and Technology
|Depositing User:||Alexander Chroneos|
|Date Deposited:||09 Nov 2012 09:10|
|Last Modified:||29 Feb 2016 16:35|
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