mp-30533/KPt2S3/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-30533.tar.gz

Harmonic properties

../../_images/fig_bandos_pr11116.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo11116.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4580.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4580.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 2x2x1

../../_images/fig_kappa8644.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4635.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4536.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4535.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4536.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4535.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210834.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8645.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times19001.png — (b) Computation time