mp-753611/PCl3O/harm

Harmonic properties

../../_images/fig_bandos_pr3709.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4945.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3709.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23525.png

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

Summary

../../_images/fig_times6443.png

(a) Computation time