mp-1104378/SrAl2S4/anharm

Space group: Cccm (66)
Link: Materials Project
Download: mp-1104378.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16614.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16613.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7218.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7218.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x7, supercell: 2x2x1

../../_images/fig_kappa13611.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7304.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7152.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7151.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7152.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7151.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216186.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13612.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27170.png — (b) Computation time