mp-29342/Ca3PCl3/anharm

Space group: Pm-3m (221)
Link: Materials Project
Download: mp-29342.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11151.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11151.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4594.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4594.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x12, supercell: 2x2x2

../../_images/fig_kappa8673.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4651.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4550.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4549.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4550.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4549.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210868.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8674.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19062.png — (b) Computation time