mp-4156-2/Li2ZrO3/harm

Equation of state

../../_images/fig_bm5182.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10342.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14287.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10342.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210088.png

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

Summary

../../_images/fig_times17854.png

(a) Computation time