First principles investigation of thermal properties of thorium mononitride (vol 879, 160467, 2021)

ThN has the same crystal structure as UN but is considered to be easier to investigate theoretically since the Th atom is not magnetic. However, researchers recently predicted theoretically its thermal conductivity to be very low due to a very low electron density of states at Fermi Energy, which is incorrect. The electronic contribution to thermal conductivity in ThN has recently been consistently evaluated to be significant (similar to 40 Wm(-1)K(-1)) by using the measured resistivity and first principles. However, the method of evaluating the remaining contribution from phonons is still disputed. We present calculations of the lattice thermal conductivity of ThN, which is evaluated from the experiment at room temperature to be relatively low (similar to 20 Wm-1K-1) by using two methods: phono3py and ShengBTE. (c) 2023 Elsevier B.V. All rights reserved.

Automated summary

Researchers recently predicted that the thermal conductivity of ThN is low (around 20 Wm-1K-1) but its electronic contribution is significant (around 40 Wm-1K-1).