mp-611448/C/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-611448.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5994.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5994.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2440.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2440.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 30x30x6, supercell: 3x3x1

../../_images/fig_kappa4647.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2471.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2423.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2422.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2423.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2423.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25788.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4648.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10979.png — (b) Computation time