Structure of Sn_1-xGe_x random alloys as obtained from the coherent potential approximation

Pulikkotil, J. J.; Chroneos, A. and Schwingenschlögl, U. (2011). Structure of Sn_1-xGe_x random alloys as obtained from the coherent potential approximation. Journal of Applied Physics, 110(3), article no. 036105.

DOI: https://doi.org/10.1063/1.3618671

URL: http://jap.aip.org/resource/1/japiau/v110/i3/p0361...

Abstract

The structure of the Sn_1-xGe_x random alloys is studied using density functional theory and the coherent potential approximation. We report on the deviation of the Sn_1-xGe_x alloys from Vegard's law, addressing their full compositional range. The findings are compared to the related Si_1-xGe_x alloys and to experimental results. Interestingly, the deviation from Vegard's law is quantitatively and qualitatively different between the Sn_1-xGe_x and Si_1-xGe_x alloys. An almost linear dependence of the bulk modulus as a function of composition is found for Si_1-xGe_x, whereas for Sn_1-xGe_x the dependence is strongly nonlinear.

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About

• Item ORO ID
• 35229
• Item Type
• Journal Item
• 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 or School
• Faculty of Science, Technology, Engineering and Mathematics (STEM) > Engineering and Innovation
  Faculty of Science, Technology, Engineering and Mathematics (STEM)
• Copyright Holders
• © 2011 American Institute of Physics.
• Depositing User
• Alexander Chroneos