mp-1219643/Rb3Br2Cl/anharm

Space group: I4/mmm (139)
Link: Materials Project
Download: mp-1219643.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15282.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15281.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6590.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6590.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 11x11x11, supercell: 3x3x1

../../_images/fig_kappa12404.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6668.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6524.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6523.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6524.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6523.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3391.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12405.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25283.png — (b) Computation time