mp-1393345/Mo3O8/harm

Harmonic properties

../../_images/fig_bandos_pr14655.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19035.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14655.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214274.png

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

Summary

../../_images/fig_times24375.png

(a) Computation time