mp-1189986/Ca3Ga2P4/anharm

Space group: C2/c (15)
Link: Materials Project
Download: mp-1189986.tar.gz

Harmonic properties

../../_images/fig_bandos_pr15948.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15947.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6915.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6915.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 9x9x11, supercell: 1x2x2

../../_images/fig_kappa13020.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6996.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6849.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6848.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6849.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6848.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc215543.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa13021.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times26264.png — (b) Computation time