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

Abstract: We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from the use of Bagayoko-Zhao-Williams-Ekuma-Franklin (BZW-EF) method. Our results are in agreement with experimental ones where the latter are available. In particular, our theoretical, indirect band gap of 0.65 eV, at the experimental lattice constant of 5.66 \AA{}, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 5.63 \AA{}, with a corresponding indirect band gap of 0.65 eV and a bulk modulus of 80 GPa. We also calculated the effective masses in various directions with respect to the $\Gamma$ point.