mp-441/Rb2Te/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-441.tar.gz

Harmonic properties

../../_images/fig_bandos_pr387.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo387.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all266.png — (a) Grüneisen parameters

../../_images/fig_gruneisen266.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa523.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size269.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime265.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates264.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency265.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp265.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc367.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa524.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times612.png — (b) Computation time