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We report the compositional dependence of the electronic band structure for arange of III-V alloys. Density functional theory with the PBE functional isinsufficient to mimic the electronic gap energies at different symmetry pointsof the Brillouin zone. The HSE hybrid functional with screened exchangeaccurately reproduces the experimental band gaps and, more importantly, thealloy concentration of the direct-indirect gap crossovers for the III-V alloysstudied here: AlGaAs, InAlAs, AlInP, InGaP, and GaAsP.

Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers