mp-754665/PbBr2O6/harm

Equation of state

../../_images/fig_bm1763.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3572.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4793.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3572.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23390.png

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

Summary

../../_images/fig_times6224.png

(a) Computation time