mp-556605-2/ZrO2/harm

Equation of state

../../_images/fig_bm4341.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8567.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12050.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8567.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28328.png

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

Summary

../../_images/fig_times15037.png

(a) Computation time