mp-1189054/Sr3Ga2As4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1189054.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15898.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15897.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6885.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6885.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa12964.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6965.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6819.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6818.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6819.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6818.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215493.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12965.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26194.png — (b) Computation time