A first-principles pseudopotential method combined with the virtual-crystal approximation (VCA) is used to calculate band offsets of heterostructures. It was found that both the valence and conduction band offsets vary linearly with the alloy composition. Our results are in good agreement with the experimental data.

The band offsets are calculated for both the Ga-As and interface bonds within first-principles local density functional theory. It is found that the band offsets are independent of the type of interfacial bond, while the valence band offset, VBO, decreases linearly with x as and the inferred conduction band offset CBO (the band-gap difference minus the valence band offset) decreases linearly as for .