mp-1193473/KZn4SbO7/anharm

Space group: P6_3mc (186)
Link: Materials Project
Download: mp-1193473.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15831.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15830.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6852.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6852.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 12x12x7, supercell: 2x1x1

../../_images/fig_kappa12904.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6932.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6786.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6785.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6786.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6785.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215426.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12905.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26084.png — (b) Computation time