mp-554724/CuP4S3I/anharm

Space group: Cmce (64)
Link: Materials Project
Download: mp-554724.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9065.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9065.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3608.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3608.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x8, supercell: 2x1x1

../../_images/fig_kappa6814.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3656.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3574.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3573.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3574.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3573.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28827.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6815.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15863.png — (b) Computation time