mp-28174/PdS2Cl6/anharm

Space group: P-1 (2)
Link: Materials Project
Download: mp-28174.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11741.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11741.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4893.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4893.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 16x10x8, supercell: 4x2x2

../../_images/fig_kappa9221.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4949.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4844.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4843.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4844.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4843.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc211452.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9222.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19937.png — (b) Computation time