Study of the linear and nonlinear response properties of the zinc-blende AlP, GaP and their AlxGa1-xP ternary alloys using first principle calculations

Abstract

The structural, electronic, thermodynamic, vibrational, elastic, linear and nonlinear optical properties of AlxGa1-xP ternary alloys are studied using plane-wave pseudopotential method based on the density functional theory. The alchemical mixing method is used to construct an alloy by mixing the pseudopotentials in an appropriate way. The local density approximation is used for the exchange and correlation potentials calculations using the ABINIT code. The Born effective charges, phonon frequencies, longitudinal-transvers optical splitting and thermal properties are calculated using density functional perturbation theory. By applying the many-body effects within the Bethe-Salpeter approach using the Tam-Dancoff approximation, the frequency-dependent macroscopic dielectric function is calculated. The nonlinear dielectric (electronic) susceptibility, the electro-optic tensor and the Raman tensor are investigated in the framework of density functional perturbation theory using the 2n+1 theorem. Moreover, due to density functional theory band gap problem, the band-gap correction is performed within the one-shot GW approximation of many-body perturbation theory. The calculated results of AlP and GaP compounds are in acceptable agreement with available theoretical and experimental results, so the present study on the AlxGa1-xP alloys would be helpful for future experimental and theoretical investigations.