mp-1006885/KNdS2/anharm

Space group: R-3m (166)
Link: Materials Project
Download: mp-1006885.tar.gz

Harmonic properties

../../_images/fig_bandos_pr270.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo270.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all182.png — (a) Grüneisen parameters

../../_images/fig_gruneisen182.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 18x18x10, supercell: 2x4x2

../../_images/fig_kappa355.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size184.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime181.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates180.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency181.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp181.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2235.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa356.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times441.png — (b) Computation time