mp-29679-2/Hg2PCl2/harm

Equation of state

../../_images/fig_bm5504.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11277.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15245.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11277.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210993.png

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

Summary

../../_images/fig_times19252.png

(a) Computation time