mp-1190295/CsPr2Ag3Te5/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-1190295.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15970.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15969.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6929.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6929.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x4, supercell: 3x1x1

../../_images/fig_kappa13047.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7010.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6863.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6862.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6863.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6862.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215565.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13048.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26296.png — (b) Computation time