mp-24006/MgH12Br2O12/anharm

Space group: Pa-3 (205)
Link: Materials Project
Download: mp-24006.tar.gz

Harmonic properties

../../_images/fig_bandos_pr12597.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo12597.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all5223.png — (a) Grüneisen parameters

../../_images/fig_gruneisen5223.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 7x7x7, supercell: 1x1x1

../../_images/fig_kappa9820.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size5285.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime5172.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates5171.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency5172.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp5171.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc212295.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa9821.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times21403.png — (b) Computation time