1997/11/15 by Jianhua Shen, Jian Zi, Xide Xie +1 · 1 citation
Physics and Astronomy · Engineering · Chemistry · #Advanced Chemical Physics Studies #Semiconductor materials and interfaces #Intermetallics and Advanced Alloy Properties #Pseudopotential #Ab initio #Lattice constant #Alloy #Crystallography #Materials science #Lattice (music) #Lattice energy #Physics #Thermodynamics #Condensed matter physics #Crystal structure #Chemistry #Quantum mechanics
paper · doi:10.1103/physrevb.56.12084
openalex publication_date 1997/11/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/26
We present a theoretical analysis for the system of random alloys SnxGe_1\ensuremath-x (x=0.25, 0.50, and 0.75). An ab initio pseudopotential total-energy calculation is performed to determine the structure of the system. It is found that the equilibrium lattice constant of this kind of alloy is close to a linear average of the lattice constants of its constituent elements, i.e., Ge and \ensuremathα-Sn with composition x and the possibility of forming a SnGe zinc-blende-type compound is only slightly favorable energetically. Both bond-length and bond-angle distributions are determined. The topological rigidity parameter a** of the alloy is found to be 0.69_\ensuremath-0.03+0.02. The average value of bond angle for each alloy calculated is approximately unchanged from 109.5\ifmmode^∘\else\textdegree\fi, while the specific angles such as Ge-Ge-Ge, Sn-Sn-Sn, etc. are different from each other and increase with Sn composition x from one alloy to the other.