mp-1020115/MgSiO3/harm

Harmonic properties

../../_images/fig_bandos_pr81.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos92.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo81.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc280.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times141.png

(a) Computation time