mp-775935/ZrO2/harm

Harmonic properties

../../_images/fig_bandos_pr2245.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2470.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2245.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22066.png

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

Summary

../../_images/fig_times3583.png

(a) Computation time