Pulikkotil, J. J.; Chroneos, A. and Schwingenschlögl, U.
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.
||2011 American Institute of Physics.
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||CPA calculations; density functional theory; elastic moduli; energy gap; germanium alloys; ground states; lattice constants; semiconductor materials; tin alloys
||Mathematics, Computing and Technology > Engineering & Innovation
||09 Nov 2012 09:10
||29 Apr 2013 13:46
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