First-principle calculations of electronic and positronic properties of AlGaAs2

A theoretical study of the electron and positron band structures of the tetragonal alloy AlGaAs2 is presented using the full potential linearized augmented plane wave method (FPLAPW) method. For treating the correlation term, we have chosen the local density approximation (LDA). The total-energy approach is used to determine the c/a   ratio and the equilibrium volume. The structural results are compared with other theoretical calculations and with available experimental data. The electron and positron charge densities are computed as a function of position in the unit cell. The detailed plots of the distributions are along the 〈111〉 direction. The calculated results of the positron charge density reflect the high insight for annihilation effect.