mp-555087/Ba5SiCl6O4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-555087.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8836.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8836.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3553.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3553.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 8x8x6, supercell: 2x1x1

../../_images/fig_kappa6716.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3598.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3520.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3519.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3520.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3519.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28597.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6717.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15497.png — (b) Computation time