mp-28167/Th6CoBr15/anharm

Space group: Im-3m (229)
Link: Materials Project
Download: mp-28167.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11738.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11738.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4890.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4890.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x7, supercell: 1x1x1

../../_images/fig_kappa9215.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4946.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4841.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4840.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4841.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4840.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211449.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9216.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19934.png — (b) Computation time