mp-1103510/Al2HgSe4/anharm

Space group: Fd-3m (227)
Link: Materials Project
Download: mp-1103510.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16582.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16581.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7197.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7197.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 10x10x10, supercell: 1x1x1

../../_images/fig_kappa13572.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7283.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7131.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7130.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7131.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7130.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3426.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13573.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27128.png — (b) Computation time