mp-13771/Sc2Cd3Ge3O12/anharm

Space group: Ia-3d (230)
Link: Materials Project
Download: mp-13771.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14949.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14948.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6416.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6416.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x7, supercell: 1x1x1

../../_images/fig_kappa12065.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6493.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6350.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6349.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6350.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6349.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214566.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12066.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24778.png — (b) Computation time