mp-22875/TlBr/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-22875.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13115.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13115.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5478.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5478.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 18x18x18, supercell: 4x4x4

../../_images/fig_kappa10286.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5543.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5426.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5425.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5426.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5425.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3329.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10287.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22167.png — (b) Computation time