mp-1111036/Rb2GaCuF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1111036.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16326.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16325.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7088.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7088.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa13356.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7170.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7022.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7021.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7022.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7021.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215916.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13357.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26826.png — (b) Computation time