mp-6600/K2ZrSi3O9/harm

Harmonic properties

../../_images/fig_bandos_pr6081.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8948.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6081.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25872.png

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

Summary

../../_images/fig_times11124.png

(a) Computation time