Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN(3) from ab initio Lattice Dynamics

Using a density functional theory‐based thermal transport model, which includes the effects of temperature (T)‐dependent potential energy surface, lattice thermal expansion, force constant renormalization, and higher‐order quartic phonon scattering processes, it is found that the recently synthesized nitride perovskite LaWN(3) displays strong anharmonic lattice dynamics manifested into a low lattice thermal conductivity (κ ( L )) and a non‐standard κ ( L )∝T (−0.491) dependence. At high T, the departure from the standard κ ( L )∝T (−1) law originates in the dual particle‐wave behavior of the heat carrying phonons, which includes vibrations tied to the N atoms. While the room temperature κ ( L )=2.98 W mK(‐1) arises mainly from the conventional particle‐like propagation of phonons, there is also a significant atypical wave‐like phonon tunneling effect, leading to a 20% glass‐like heat transport contribution. The phonon broadening effect lowers the particle‐like contribution but increases the glass‐like one. Upon T increase, the glass‐like contribution increases and dominates above T = 850 K. Overall, the low κ ( L ) with a weak T‐dependence points to a new utility for LaWN(3) in energy technology applications, and motivates synthesis and exploration of nitride perovskites.