  The structural and electronic properties of zinc-blende (ZB) GaAs were
calculated within the framework of plane wave density-functional theory (DFT)
code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals
from libXC. The standard optimized norm-conserving Vanderbilt pseudopotentials
were used to calculate optimized lattice constant, band gap and spin-orbit
split-off parameter. The calculated values of optimized lattice constant and
direct band gap are in satisfactory agreement with other published theoretical
and experimental findings. By including spin-orbit (SO) coupling, conduction
band and valence bands were studied under parabolicity to calculate effective
masses. The calculated values of effective masses and spin-orbit split-off
parameter are in satisfactory agreement with most recent findings. This work
will be useful for more computational studies related to semiconductor
spintronic devices.
