mp-13312-2/ScTlS2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-13312-2.tar.gz

Equation of state

../../_images/fig_bm7448.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14868.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14868.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6377.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6377.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x5, supercell: 4x4x1

../../_images/fig_kappa11992.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6453.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6312.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6311.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6312.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6311.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214485.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa11993.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24672.png — (b) Computation time