mp-560358/Zr2P2O9/harm

Harmonic properties

../../_images/fig_bandos_pr7475.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10525.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7475.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27239.png

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

Summary

../../_images/fig_times13244.png

(a) Computation time