mp-984052/BaLu2S4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-984052.tar.gz

Harmonic properties

../../_images/fig_bandos_pr1085.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo1085.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all667.png — (a) Grüneisen parameters

../../_images/fig_gruneisen667.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x18x5, supercell: 1x4x1

../../_images/fig_kappa1300.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size675.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime665.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates664.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency665.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp665.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2953.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa1301.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times1631.png — (b) Computation time