mp-27831/Rb2ZrCl6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-27831.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11921.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11921.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4971.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4971.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 11x11x11, supercell: 1x1x1

../../_images/fig_kappa9369.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5029.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4921.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4920.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4921.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4920.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3294.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9370.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times20224.png — (b) Computation time