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

V. G. Tyuterev

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arXiv · 1910.02347

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

V. G. Tyuterev

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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 $\Gamma$ 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 $GaP$.

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V. G. Tyuterev. 2019-10-06. First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals. https://arxiv.org/abs/1910.02347

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