mp-556605/ZrO2/harm

Harmonic properties

../../_images/fig_bandos_pr8566.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12049.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8566.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28327.png

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

Summary

../../_images/fig_times15036.png

(a) Computation time