mp-734338/Na2ZrSi6O18/harm

Harmonic properties

../../_images/fig_bandos_pr4095.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos5517.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4095.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23908.png

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

Summary

../../_images/fig_times7132.png

(a) Computation time