mp-1189376/Ba2SmGaSe5/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-1189376.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15919.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15918.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6898.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6898.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x8x7, supercell: 2x2x2

../../_images/fig_kappa12987.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6978.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6832.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6831.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6832.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6831.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215514.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12988.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26220.png — (b) Computation time