mp-3486-2/KSnSb/anharm

Space group: P6_3mc (186)
Link: Materials Project
Download: mp-3486-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr10927.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo10927.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all4470.png — (a) Grüneisen parameters

../../_images/fig_gruneisen4470.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 17x17x5, supercell: 3x3x2

../../_images/fig_kappa8446.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size4525.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime4427.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates4426.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency4427.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp4426.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc210652.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa8447.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times18686.png — (b) Computation time