mp-1112165/K2AlCuF6/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-1112165.tar.gz

Harmonic properties

../../_images/fig_bandos_pr16388.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo16387.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all7093.png — (a) Grüneisen parameters

../../_images/fig_gruneisen7093.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 14x14x14, supercell: 1x1x1

../../_images/fig_kappa13366.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size7175.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime7027.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates7026.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency7027.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp7026.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215975.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13367.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26889.png — (b) Computation time