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

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 (EgΓ-L) of 0.65 eV, at the experimental lattice constant of 5.66 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 5.63 Å, with corresponding EgΓ-L of 0.65 eV and a bulk modulus of 80 GPa.