mp-1207196/Ca2H6Os/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1207196.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15489.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15488.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6705.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6705.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x16x16, supercell: 1x1x1

../../_images/fig_kappa12629.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6784.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6639.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6638.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6639.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6638.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215084.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12630.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25583.png — (b) Computation time