mp-556419-2/ReO2F3/harm

Equation of state

../../_images/fig_bm4317.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8527.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11982.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8527.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28288.png

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

Summary

../../_images/fig_times14963.png

(a) Computation time