mp-47/C/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-47.tar.gz

Harmonic properties

../../_images/fig_bandos_pr391.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo391.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all270.png — (a) Grüneisen parameters

../../_images/fig_gruneisen270.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 30x30x18, supercell: 4x4x2

../../_images/fig_kappa531.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size273.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime269.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates268.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency269.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp269.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2322.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa532.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times618.png — (b) Computation time