mp-569967/K2PrCl5/anharm

Space group: Pnma (62)
Link: Materials Project
Download: mp-569967.tar.gz

Harmonic properties

../../_images/fig_bandos_pr7078.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo7078.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2952.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2952.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 5x8x9, supercell: 1x2x2

../../_images/fig_kappa5600.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2994.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2928.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2927.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2928.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2927.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26854.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5601.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12629.png — (b) Computation time