mp-22968/NaClO4/harm

Harmonic properties

../../_images/fig_bandos_pr13160.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17551.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13160.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212818.png

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

Summary

../../_images/fig_times22227.png

(a) Computation time