mp-643754-3/HgH2NCl/anharm

Space group: Pmma (51)
Link: Materials Project
Download: mp-643754-3.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5531.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5531.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2311.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2311.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x16x14, supercell: 2x3x2

../../_images/fig_kappa4418.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2341.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2296.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2295.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2296.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2296.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25333.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4419.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times9981.png — (b) Computation time