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Structure of Sn1-xGex random alloys as obtained from the coherent potential approximation

Pulikkotil, J. J.; Chroneos, A. and Schwingenschlögl, U. (2011). Structure of Sn1-xGex random alloys as obtained from the coherent potential approximation. Journal of Applied Physics, 110(3), article no. 036105.

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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.
ISSN: 1089-7550
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
Item ID: 35229
Depositing User: Alexander Chroneos
Date Deposited: 09 Nov 2012 09:10
Last Modified: 23 Jan 2016 07:48
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