English

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

Materials Science 2019-10-08 v1

Abstract

AbinitioAb-initio probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds ZnSiP2ZnSiP_2 and ZnGeP2ZnGeP_2 between the central Γ\Gamma minima and the lowest lateral minima (valleys) at TT and NN 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 SiSi, GeGe and in binary analog GaPGaP.

Keywords

Cite

@article{arxiv.1910.02347,
  title  = {First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals},
  author = {V. G. Tyuterev},
  journal= {arXiv preprint arXiv:1910.02347},
  year   = {2019}
}