Re-examining the electronic structure of germanium: A first-principle study

Abstract We report results from an efficient, ab initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a GGA potential and LCAO formalism. The distinctive feature of our computations stem from the use of Bagayoko–Zhao–Williams–Ekuma–Franklin method. Our results are in agreement with experimental ones where the latter are available. In particular, our theoretical, indirect band gap ( E g Γ – L ) of 0.65 eV, at the experimental lattice constant of 5.66 A, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 5.63 A, with corresponding E g Γ – L of 0.65 eV and a bulk modulus of 80 GPa.