Band structure nonlocal pseudopotential calculation of the III-nitride wurtzite phase materials system.: Part II.: Ternary alloys AlxGa1-xN, InxGa1-xN, and InxAl1-xN

This work presents detailed information on the band structures of the III-nitride wurtzite ternary alloys, computed through the virtual crystal approximation approach. The key ingredient of this study is the set of realistic atomic effective potentials described in Part I of the present work, dedicated to the constituent binary compounds. The model relies on the linear interpolation of the structural parameters and of the local and nonlocal effective potentials: no further empirical corrections are included. The dependence on the mole fraction is computed for the energy gaps at all the high-symmetry points, the valence-band width, and the electron effective masses in the valleys relevant for carrier-transport simulation. (C) 2000 American Institute of Physics. [S0021-8979(00)08520-0].