Full potential linearized augmented plane wave calculations of positronic and electronic charge densities of zinc-blende AlN, InN and their alloy Al0.5In0.5N

A theoretical study of electron and positron band structures of zinc-blende AlN and InN and their alloy Al0.5In0.5N is presented using the first-principles full-potential linearized augmented plane-wave method. Equilibrium lattices constants are determined from the total-energy minimization method. The results are compared with previous calculations and with experimental measurement. Electron and positron charge densities are computed as function of position in the unit cell. Detailed plots of distributions are along the 〈111〉 direction. The ionicity factors are calculated by means of three different approaches. The calculated results of the positron charge density reflect the high insight for the annihilation effect.