mp-1188645/Y2S3/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-1188645.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16197.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16196.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7037.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7037.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x18x6, supercell: 2x3x1

../../_images/fig_kappa13254.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7119.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6971.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6970.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6971.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6970.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215790.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13255.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26673.png — (b) Computation time