Effective mass properties of Al1−x B x N ordered alloys: a first-principles study

We present first-principles’ calculations of the structural, electronic, and effective mass properties of cubic Al1−x B x N ordered alloys. They are based on the density functional theory within the local density approximation, and the full-potential linear augmented plane-wave method. From such calculations we obtain the equilibrium lattice constants, the bulk moduli, the bandgap energies, and the effective masses along the (111), (100), and (110) directions. The results are used to give important information on characteristics analysis of AlBN-based quantum well devices, to provide the Luttinger-like valence band parameters and the effective masses of charge carriers, connecting the first-principles’ band calculations with effective-mass theory.