First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

Abstract

Ab − initio probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds ZnSiP 2 and ZnGeP 2 between the central Γ minima and the lowest lateral minima (valleys) at T and N points have been calculated using the density functional theory. The equilibrium parameters of crystal structures, spectra of electrons and phonons are calculated self-consistently and are in fairly good agreement with the experiment and available theoretical calculations. The electron-phonon coupling constants with short-wave (inter-valley) phonons in the chalcopyrite phosphides are close to their values in Si, Ge and in binary analog GaP .