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

Abstract

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.