mp-680284-2/Rb6Ta4S25/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-680284-2.tar.gz

Equation of state

../../_images/fig_bm2531.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr5155.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7352.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo5155.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2156.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2156.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO), supercell 1x2x1 — q-mesh: 5x5x7, supercell: 1x2x1

../../_images/fig_kappa4131.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2188.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2143.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2142.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2143.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2143.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc24960.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times9268.png — (a) Computation time