mp-706301/HClO4/harm

Harmonic properties

../../_images/fig_bandos_pr4453.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6248.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4453.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24266.png

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

Summary

../../_images/fig_times7937.png

(a) Computation time