mp-1022/K2S/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1022.tar.gz

Harmonic properties

../../_images/fig_bandos_pr699.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo699.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all464.png — (a) Grüneisen parameters

../../_images/fig_gruneisen464.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 15x15x15, supercell: 2x2x2

../../_images/fig_kappa901.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size471.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime462.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates461.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency462.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp462.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc389.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa902.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1000.png — (b) Computation time