Band structure nonlocal pseudopotential calculation of the III-nitride wurtzite phase materials system. Part I. Binary compounds GaN, AlN, and InN

This work presents nonlocal pseudopotential calculations based on realistic , effective atomic potentials of the wurtzite phase of GaN, InN, and ALN. A formulation formulation for the model effective atomic potentials has been ,introduced. For each of;the constitutive atoms in these materials, the for m of the effective potentials is optimized through an iterative scheme in w hich the band structures are recursively, calculated and selected features are compared to experimental and/or ab initio results. The optimized forms: of the effective atomic potentials are used to calculate the band structur es of the binary compounds, GaN, InN, and AIN. The calculated band structur es are in excellent overall agreement with the experimental/ab: initio valu es, i.e., the energy gaps at high-symmetry points, valence-band ordering, a nd effective masses for electrons match to within 3%, with a few values wit hin 5%. The values of the energy separation, effective masses, and nonparab olicity coefficients for several secondary valleys: are tabulated as well i n order to facilitate analytical Monte Carlo transport simulations. (C) 200 0 American Institute of Physics. [S0021-8979(00)08420-6].