Abstract

First-principles calculations are performed to study the structural, electronic, and thermal
properties of the AlAs and BAs bulk materials and Al1
xBxAs ternary alloys using the full
potential-linearized augmented plane wave method within the density functional theory.
The structural properties are investigated using the Wu–Cohen generalized gradient
approximation that is based on the optimization of total energy. For band structure
calculations, both Wu–Cohen generalized gradient approximation and modified Becke-
Johnson of the exchange-correlation energy and potential, respectively, are used. The
dependence of the lattice constant, bulk modulus, and band gap on the composition x was
analyzed. The lattice constant for Al1
xBxAs alloys exhibits a marginal deviation from the
Vegard's law. A small deviation of the bulk modulus from linear concentration depen-
dence was observed for these alloys. The composition dependence of the energy band gap
was found to be highly nonlinear. Using the approach of Zunger and coworkers, the
microscopic origins of the gap bowing were detailed and explained. The quasi-harmonic
Debye model was used to determine the thermal properties of alloys up to 500 K.

Information

Item Type:	Journal
Divisions:
ePrint ID:	1653
Date Deposited:	2019-01-28
Further Information:	Google Scholar
URI:	https://www.univ-soukahras.dz/en/publication/article/1653

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