mp-570506/ZrI2/harm

Harmonic properties

../../_images/fig_bandos_pr6814.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo6814.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc26599.png

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

Summary

../../_images/fig_times12229.png

(a) Computation time