mp-23211/PrCl3/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-23211.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12948.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12948.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5379.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5379.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 10x10x17, supercell: 2x2x4

../../_images/fig_kappa10105.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5443.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5327.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5326.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5327.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5326.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212637.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10106.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21906.png — (b) Computation time