mp-4160/Tl3PSe4/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-4160.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10344.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10344.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4176.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4176.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x6x7, supercell: 2x1x2

../../_images/fig_kappa7871.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4230.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4136.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4135.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4136.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4135.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210090.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa7872.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times17856.png — (b) Computation time