Examining the thermal conductivity of the half-Heusler alloy TiNiSn by first-principles calculations

The thermoelectric properties of the half-Heusler alloy TiNiSn have been studied for a decade, however, a theoretical report on its thermal conductivity is still relatively unknown, because it is difficult to effectively estimate the lattice thermal conductivity. In this work, we use the ShengBTE code developed recently to examine the lattice thermal conductivity of TiNiSn. The calculated lattice thermal conductivity at room temperature is 7.6 W m −1 K −1 , which is close to the experimental value of 8 W m −1 K −1 . We also find that the total and lattice thermal conductivities dependent on temperature are in good agreement with available experiments, and the total thermal conductivity is dominated by the lattice contribution. The present work is useful for the theoretical prediction of lattice thermal conductivity and the optimization of thermoelectric performance.