mp-612118/Kr/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-612118.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5995.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5995.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2441.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2441.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 19x19x19, supercell: 3x3x3

../../_images/fig_kappa4649.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2472.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2424.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2423.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2424.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2424.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc3206.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4650.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10980.png — (b) Computation time