mp-1227112/CaPb3Se4/anharm

Space group: Cmmm (65)
Link: Materials Project
Download: mp-1227112.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15108.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15107.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6484.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6484.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x17, supercell: 2x1x3

../../_images/fig_kappa12198.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6561.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6418.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6417.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6418.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6417.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214723.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12199.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25003.png — (b) Computation time