mp-1079583/Rb2NaAlF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1079583.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16937.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16936.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7416.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7416.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 1x1x1

../../_images/fig_kappa13986.png — (a) Temperature-dependent lattice thermal conductivity

Force constants

../../_images/fig_fc216490.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13987.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27613.png — (b) Computation time