First-principle calculations of electronic and positronic properties of AlGaAs 2

Abstract

A theoretical study of the electron and positron band structures of the tetragonal alloy AlGaAs 2 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 〈 1 1 1 〉 direction. The calculated results of the positron charge density reflect the high insight for annihilation effect.