mp-557250-2/HgINO3/harm

Equation of state

../../_images/fig_bm4267.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8399.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11807.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8399.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28161.png

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

Summary

../../_images/fig_times14749.png

(a) Computation time