Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 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 LaWN3 displays strong anharmonic lattice dynamics manifested into a low lattice thermal conductivity (κL) and a non-standard κL∝T−0.491 dependence. At high T, the departure from the standard κL∝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 κL=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 κL with a weak T-dependence points to a new utility for LaWN3 in energy technology applications, and motivates synthesis and exploration of nitride perovskites.