Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study

Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki

We investigate the role of rattling guest atoms on the lattice thermal-conductivity of a type-I clathrate Ba${}_8$Ga${}_{16}$Ge${}_{30}$ by first-principles lattice dynamics. Comparing…