mp-559814/Li5SbS3I2/anharm

Space group: Pnnm (58)
Link: Materials Project
Download: mp-559814.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7681.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7681.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3213.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3213.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x5x9, supercell: 1x1x2

../../_images/fig_kappa6084.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3254.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3185.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3184.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3185.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3184.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc27444.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6085.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times13569.png — (b) Computation time