mp-756732/Rb3Sn4Au/anharm

Space group: Pmmn (59)
Link: Materials Project
Download: mp-756732.tar.gz

Harmonic properties

../../_images/fig_bandos_pr3356.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo3356.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all1522.png — (a) Grüneisen parameters

../../_images/fig_gruneisen1522.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x5x10, supercell: 3x1x3

../../_images/fig_kappa2926.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size1541.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime1512.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates1511.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency1512.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp1512.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc23175.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa2927.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times5818.png — (b) Computation time