mp-1096814/Al2ZnS4/anharm

Space group: P3m1 (156)
Link: Materials Project
Download: mp-1096814.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16713.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16712.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7277.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7277.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x6, supercell: 4x4x1

../../_images/fig_kappa13722.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7363.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7211.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7210.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7211.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7210.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216282.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13723.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27299.png — (b) Computation time