mp-626620/RbHO/anharm

Space group: Cmc2_1 (36)
Link: Materials Project
Download: mp-626620.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5795.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5795.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2390.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2390.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x19, supercell: 3x1x3

../../_images/fig_kappa4557.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2421.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2374.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2373.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2374.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2374.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25591.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4558.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10552.png — (b) Computation time