mp-754134-2/HfZrO4/harm

Harmonic properties

../../_images/fig_bandos_pr3800.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5048.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3800.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23615.png

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

Summary

../../_images/fig_times6576.png

(a) Computation time