mp-554719/Mg3BH3O6/anharm

Space group: P6_3/m (176)
Link: Materials Project
Download: mp-554719.tar.gz

Harmonic properties

../../_images/fig_bandos_pr9061.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12775.png — (b) Phonon dispersion and DOS

../../_images/fig_thermo9061.png — (c) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all3606.png — (a) Grüneisen parameters

../../_images/fig_gruneisen3606.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

Force constants

../../_images/fig_fc28823.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times15859.png — (a) Computation time