mp-1216578/TmBiTe3/anharm

Space group: R3m (160)
Link: Materials Project
Download: mp-1216578.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15208.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15207.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6544.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6544.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 13x13x13, supercell: 3x3x1

../../_images/fig_kappa12315.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6621.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6478.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6477.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6478.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6477.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214820.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12316.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25168.png — (b) Computation time