mp-1218032/TaCu3Se2S2/anharm

Space group: Cmm2 (35)
Link: Materials Project
Download: mp-1218032.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15240.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15239.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6563.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6563.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 2x2x2

../../_images/fig_kappa12352.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6640.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6497.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6496.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6497.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6496.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214852.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12353.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25217.png — (b) Computation time