Abstract
An investigation of the structural, elastic, electronic and optical properties of binary compounds BAs and AlAs and their ternary alloy BxAl1−xAs has been performed using first-principles calculations based on density functional theory. Lattice parameter, bulk modulus, elastic constants, brittleness and ductility of these materials were studied. Our calculation shows that the energy band gap of the binary compounds AlAs and BAs is indirect while their ternary BxAl1−xAs alloy has a direct band gap for x greater than 0.081 and lower than 0.80. The optical properties such as the complex dielectric function and refractive index are also compared with different empirical models.
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