mp-1011695/Cs2Se/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1011695.tar.gz

Harmonic properties

../../_images/fig_bandos_pr309.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo309.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all213.png — (a) Grüneisen parameters

../../_images/fig_gruneisen213.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 2x3x4

../../_images/fig_kappa418.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size216.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime212.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates211.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency212.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp212.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2258.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa419.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times497.png — (b) Computation time