mp-561472/Hg2PO3F/harm

Harmonic properties

../../_images/fig_bandos_pr7403.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10428.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7403.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27167.png

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

Summary

../../_images/fig_times13120.png

(a) Computation time