mp-581877/Cs2ZrSi6O15/harm

Harmonic properties

../../_images/fig_bandos_pr6483.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9334.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6483.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26273.png

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

Summary

../../_images/fig_times11659.png

(a) Computation time