Calculation of the thermal conductivity of L 2 SrAl 2 O 7 ( L = La, Nd, Sm, Eu, Gd, Dy)

摘要: Density functional perturbation theory, combined with quasi-harmonic approximation theory and the Debye has been used to calculate thermal conductivity of double-perovskite perovskite slab--rocksalt layer oxide compounds ${L}_{2}$SrAl${}_{2}$O${}_{7}$ ($L$ $=$ La, Nd, Sm, Eu, Gd, Dy), a promising class high-temperature insulators. The predicted properties are compared experimental data show excellent agreement from room temperature up 1000 \ifmmode^\circ\else\textdegree\fi{}C. This indicates that methodology is an effective approach calculating complex, defect-free crystal structures.