mp-559219/ZrP4O12/harm

Harmonic properties

../../_images/fig_bandos_pr7884.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11066.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7884.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27646.png

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

Summary

../../_images/fig_times13892.png

(a) Computation time