mp-14241/Tl2SiSe3/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-14241.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14734.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14734.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6316.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6316.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x8, supercell: 3x2x2

../../_images/fig_kappa11879.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6392.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6253.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6252.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6253.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6252.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214352.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11880.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24478.png — (b) Computation time