mp-6586/K2NaAlF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-6586.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6477.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6477.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2644.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2644.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 1x1x1

../../_images/fig_kappa5026.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2680.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc26267.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5027.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11647.png — (b) Computation time