mp-12384-2/NaErP2S6/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-12384-2.tar.gz

Equation of state

../../_images/fig_bm7629.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15618.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15617.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6747.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6747.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x8, supercell: 2x2x1

../../_images/fig_kappa12706.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6827.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6681.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6680.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6681.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6680.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215213.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12707.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25788.png — (b) Computation time