Density functional band gaps of AlAs

We present results of ab initio, self-consistent calculations of electronic properties of AlAs in the zinc-blende structure. Our nonrelativistic calculations employed the generalized gradient approximation of density functional potential and Bagayoko, Zhao, and Williams implementation method of the linear combination of atomic orbitals formalism. Our calculated indirect band gaps at the X and L points are 2.15 and 2.380.3em0exeV, respectively, in good agreement with experimental values. The calculated direct gap at Γ is 25% smaller than the experimental one. We also present calculated total and partial densities of states and the electron effective mass at the bottom of the conduction band at Γ.