First-principles electron-phonon coupling calculations predict zT up to 1.53 at 900 K in 20 nm nanostructured LiZnAs and 1.0 in ScAgC under momentum relaxation time approximation.
Bernardi, First-principles dynamics of electrons and phonons, Eur
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Ab initio EPI and BTE study reports ZPR of 29-51 meV, 300 K mobilities of 100-573 cm2/Vs under different RTAs, and zT drop to ~0.08 when EPI included for Mg2Si and Ca2Si.
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Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
First-principles electron-phonon coupling calculations predict zT up to 1.53 at 900 K in 20 nm nanostructured LiZnAs and 1.0 in ScAgC under momentum relaxation time approximation.
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Band gap renormalization, carrier mobility, and transport in Mg$_{2}$Si and Ca$_{2}$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
Ab initio EPI and BTE study reports ZPR of 29-51 meV, 300 K mobilities of 100-573 cm2/Vs under different RTAs, and zT drop to ~0.08 when EPI included for Mg2Si and Ca2Si.