mp-10760-2/MgSe/anharm

Space group: Fm-3m (225)
Link: Materials Project
Download: mp-10760-2.tar.gz

Harmonic properties

../../_images/fig_bandos_pr639.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo639.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all419.png — (a) Grüneisen parameters

../../_images/fig_gruneisen419.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon — q-mesh: 20x20x20, supercell: 2x2x2

../../_images/fig_kappa815.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size425.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime417.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates416.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency417.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp417.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc386.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa816.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times933.png — (b) Computation time