mp-10760/MgSe/anharm

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

Equation of state

../../_images/fig_bm225.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr638.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo638.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all418.png — (a) Grüneisen parameters

../../_images/fig_gruneisen418.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

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

../../_images/fig_kappa813.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size424.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime416.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates415.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency416.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp416.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2552.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa814.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times932.png — (b) Computation time