Comparison of first principles and semi-empirical models of the structural and electronic properties of Ge_{1-x}Sn_{x} alloys

We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge_{1-x}Sn_{x} alloys. Density functional theory calculations incorporating Heyd-Scuseria-Ernzerhof (HSE) and modified Becke-Johnson (mBJ) exchange-correlation functionals are used to perform structural relaxation and electronic structure calculations for... Show more