Author(s)

Yacouba Issa Diakite¹, Sibiri D. Traore¹, Yuriy Malozovsky², Bethuel Khamala³, Lashounda Franklin², Diola Bagayoko²

¹Departement of Studies and Research (DSR) in Physics, College of Science and Technology (CST), University of Science, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali.
²Department of Mathematics, Physics, and Science and Mathematics Education (MP-SMED), Southern University and A & M College in Baton Rouge (SUBR), Baton Rouge, LA, USA.
³Department of Computational Sciences, University of Texas at El Paso (UTEP), El Paso, TX, USA.

We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-con-sistent calculations employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. We strictly followed the Bagayoko, Zhao, and William (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, direct band gap of 1.429 eV, at an experimental lattice constant of 5.65325 Å, is in excellent agreement with the experimental values. The calculated, total density of states data reproduced several experimentally determined peaks. We have predicted an equilibrium lattice constant, a bulk modulus, and a low temperature band gap of 5.632 Å, 75.49 GPa, and 1.520 eV, respectively. The latter two are in excellent agreement with corresponding, experimental values of 75.5 GPa (74.7 GPa) and 1.519 eV, respectively. This work underscores the capability of the local density approximation (LDA) to describe and to predict accurately properties of semiconductors, provided the calculations adhere to the conditions of validity of DFT.

Density Functional Theory, BZW-EF Method, Electronic Properties, Band Gap Predictions, Gallium Arsenide

Diakite, Y. , Traore, S. , Malozovsky, Y. , Khamala, B. , Franklin, L. and Bagayoko, D. (2017) Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs). Journal of Modern Physics, 8, 531-546. doi: 10.4236/jmp.2017.84035.