mp-756156-2/Rb2ZrO3/harm

Equation of state

../../_images/fig_bm1741.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3541.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4743.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3541.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23359.png

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

Summary

../../_images/fig_times6165.png

(a) Computation time