mp-1188281/Cs5Te3/anharm

Space group: I4/m (87)
Link: Materials Project
Download: mp-1188281.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16183.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16182.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7028.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7028.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x6, supercell: 1x3x1

../../_images/fig_kappa13236.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7110.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6962.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6961.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6962.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6961.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215776.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13237.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26656.png — (b) Computation time