mp-1205335/RbAg3S2/anharm

Space group: C2/m (12)
Link: Materials Project
Download: mp-1205335.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15395.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15394.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6662.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6662.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x10, supercell: 1x3x2

../../_images/fig_kappa12546.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6740.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6596.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6595.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6596.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6595.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214998.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12547.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25463.png — (b) Computation time