mp-1102476/TbAsSe/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-1102476.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16540.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16539.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7173.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7173.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 4x18x18, supercell: 1x4x3

../../_images/fig_kappa13526.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7259.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7107.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7106.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7107.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7106.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216115.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13527.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27074.png — (b) Computation time