mp-12343-2/CsSmZnTe3/anharm

Space group: Cmcm (63)
Link: Materials Project
Download: mp-12343-2.tar.gz

Equation of state

../../_images/fig_bm7624.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15610.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15609.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6744.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6744.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x7, supercell: 3x1x2

../../_images/fig_kappa12700.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6824.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6678.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6677.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6678.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6677.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215205.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12701.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25776.png — (b) Computation time