mp-1196426/Yb11AlSb9/anharm

Space group: Iba2 (45)
Link: Materials Project
Download: mp-1196426.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15529.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15528.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6727.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6727.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x6x6, supercell: 2x1x1

../../_images/fig_kappa12667.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6806.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6661.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6660.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6661.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6660.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215124.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12668.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25662.png — (b) Computation time