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In this study, we examine the effect of various exchange-correlation (XC)functionals, including the Perdew-Burke-Ernzerhof generalized gradientapproximation (PBE), the modified Perdew-Burke-Ernzerhof generalized gradientapproximation (PBESOL), and the local density approximation (LDA), on thecalculations of electrical, mechanical, and thermal properties of sodiumfluoride (NaF), lithium fluoride (LiF), lithium hydride (LiH), and sodiumhydride (NaH). The lattice thermal conductivity is computed based on aniterative solution of the Boltzmann transport equation (BTE). Guyer's criteria\cite{Guyer1966} is applied to predict the phonon hydrodynamics regime. Basedon our calculations, second sound in NaF can be observed at a temperature of 15K, in agreement with previous experimental observations from Jackson et al.\cite{Jackson1970}. The impact of isotopes on the calculated lattice thermalconductivity and phonon hydrodynamics windows is also reported. We find thatthe selection of a functional impacts the prediction of thermal conductivityand the window for observation of phonon hydrodynamics.

Impact of Exchange-Correlation Functionals on Phonon Hydrodynamics: A  Study of Fluorides (NaF, LiF) and Alkali Hydrides (LiH, NaH) Under Guyer's  Criteria