mp-570555/Ca7GeN6/anharm

Space group: Pbcn (60)
Link: Materials Project
Download: mp-570555.tar.gz

Harmonic properties

../../_images/fig_bandos_pr6827.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6827.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2811.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2811.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 6x11x5, supercell: 1x2x1

../../_images/fig_kappa5339.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2852.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2787.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2786.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2787.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2786.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc26612.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa5340.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times12248.png — (b) Computation time