mp-766207/Zr6Nb2O17/harm

Harmonic properties

../../_images/fig_bandos_pr2743.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3368.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2743.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22564.png

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

Summary

../../_images/fig_times4600.png

(a) Computation time