Accurate. Calculated, Electronic and Transport Properties of Zinc Blende Indium Arsenide (zb-InAs)

We report theoretical results on electronic and transport properties of zinc blende indium arsenide (zb-InAs). In these ab-initio, self-consistent calculations, we used a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. With performed a generalized minimization of the energy, with the Bagayoko, Zhao, and Williams (BZW) method, to reach the ground state of the materials without using over-complete basis sets. Consequently, our results have the full, physical content of density functional theory (DFT) and agree with available, corresponding experimental ones. With an experimental room temperature lattice constant of 6.0583Ȧ, we obtained a direct band gap of 0.360 eV, in excellent agreement with room temperature measurements. This finding is in stark contrast with results from 27 previous ab-initio DFT calculations that reported negative numbers or zero for the band gap of zb-InAs. We reproduced the correct locations of the major peaks in the total density of valence states.  We present additional results on the partial densities of states and the electron and hole effective masses. The latter two also agree with corresponding, experimental values.