mp-1105212/Rb2AgPS4/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-1105212.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16640.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16639.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7228.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7228.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x6, supercell: 2x2x2

../../_images/fig_kappa13629.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7314.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7162.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7161.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7162.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7161.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc216212.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13630.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times27201.png — (b) Computation time