mp-13853/P3Ir/anharm

Space group: Im-3 (204)
Link: Materials Project
Download: mp-13853.tar.gz

Harmonic properties

../../_images/fig_bandos_pr14980.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo14979.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6433.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6433.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x11x11, supercell: 1x1x2

../../_images/fig_kappa12097.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6510.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6367.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6366.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6367.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6366.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214597.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12098.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times24816.png — (b) Computation time