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 , is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 5.63 , 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 point.
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