mp-13771-2/Sc2Cd3Ge3O12/anharm

Space group: Ia-3d (230)
Link: Materials Project
Download: mp-13771-2.tar.gz

Equation of state

../../_images/fig_bm7496.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14950.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14949.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6417.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6417.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa12067.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6494.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6351.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6350.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6351.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6350.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214567.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12068.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24779.png — (b) Computation time