mp-989531/Cs2KGaF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-989531.tar.gz

Harmonic properties

../../_images/fig_bandos_pr805.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo805.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all537.png — (a) Grüneisen parameters

../../_images/fig_gruneisen537.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa1046.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size544.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime535.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates534.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency535.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp535.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3100.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1047.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1209.png — (b) Computation time