mp-8177/HgF2/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-8177.tar.gz

Harmonic properties

../../_images/fig_bandos_pr2057.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo2057.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1176.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1176.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x20, supercell: 2x2x2

../../_images/fig_kappa2266.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1190.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1166.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1165.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1166.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1166.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21878.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2267.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times3172.png — (b) Computation time