mp-756545/Er2Zr2O7/harm

Harmonic properties

../../_images/fig_bandos_pr3319.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4400.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3319.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23138.png

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

Summary

../../_images/fig_times5749.png

(a) Computation time