mp-556761/Ba5As3ClO12/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-556761.tar.gz

Harmonic properties

../../_images/fig_bandos_pr8287.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo8287.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3383.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3383.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x9, supercell: 1x1x2

../../_images/fig_kappa6400.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3427.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3352.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3351.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3352.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3351.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28049.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6401.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times14566.png — (b) Computation time