mp-9820-2/CsAsF6/anharm

Space group: R-3 (148)
Link: Materials Project
Download: mp-9820-2.tar.gz

Equation of state

../../_images/fig_bm437.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1255.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1170.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo1255.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all772.png — (a) Grüneisen parameters

../../_images/fig_gruneisen772.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 2x2x2 — q-mesh: 13x13x13, supercell: 2x2x2

../../_images/fig_kappa1502.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size780.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime766.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates765.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency766.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp766.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc21121.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times1879.png — (a) Computation time