mp-1189305/Sr3Al2As4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1189305.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15913.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15912.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6894.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6894.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x10, supercell: 1x2x2

../../_images/fig_kappa12980.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6974.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6828.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6827.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6828.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6827.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215508.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12981.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26213.png — (b) Computation time