mp-7858/MgUO4/harm

Harmonic properties

../../_images/fig_bandos_pr4346.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6117.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4346.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24159.png

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

Summary

../../_images/fig_times7765.png

(a) Computation time