mp-1191034/NaCdSbS3/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1191034.tar.gz

Equation of state

../../_images/fig_bm7710.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16047.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20464.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo16046.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6962.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6962.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x4, supercell: 2x1x1

../../_images/fig_kappa13104.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7043.png — (b) Peierls lattice thermal conductivity w.r.t grain size

3-phonon (LASSO), supercell 2x2x1 — q-mesh: 12x12x4, supercell: 2x2x1

../../_images/fig_kappa13105.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7044.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6896.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6895.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6896.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6895.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215642.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13106.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26407.png — (b) Computation time