mp-1190524/TlInHgS3/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1190524.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15995.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20407.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo15994.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6939.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6939.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x4, supercell: 1x3x1

../../_images/fig_kappa13066.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7020.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6873.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6872.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6873.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6872.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215590.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13067.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26336.png — (b) Computation time