mp-6968/Cs2KCuF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-6968.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6228.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6228.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2532.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2532.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 1x1x1

../../_images/fig_kappa4817.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2565.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Force constants

../../_images/fig_fc26018.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4818.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times11317.png — (b) Computation time