mp-13031-2/MgSe/anharm

Space group: F-43m (216)
Link: Materials Project
Download: mp-13031-2.tar.gz

Equation of state

../../_images/fig_bm7542.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15169.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo15168.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all6513.png — (a) Grüneisen parameters

../../_images/fig_gruneisen6513.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 19x19x19, supercell: 2x2x2

../../_images/fig_kappa12256.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size6590.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime6447.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates6446.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency6447.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp6446.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc214783.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa12257.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times25113.png — (b) Computation time