mp-549706/MgO/anharm

Space group: P6_3mc (186)
Link: Materials Project
Download: mp-549706.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9096.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo9096.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3621.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3621.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 22x22x15, supercell: 4x4x2

../../_images/fig_kappa6838.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size3669.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime3587.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates3586.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency3587.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp3586.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc28858.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa6839.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times15910.png — (b) Computation time