mp-22883/PbI2/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-22883.tar.gz

Harmonic properties

../../_images/fig_bandos_pr13118.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo13118.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5480.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5480.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 4x4x1

../../_images/fig_kappa10290.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5545.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5428.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5427.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5428.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5427.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212789.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa10291.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times22172.png — (b) Computation time