mp-1191473/NdP3H6O12/harm

Harmonic properties

../../_images/fig_bandos_pr15732.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20093.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15731.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215327.png

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

Summary

../../_images/fig_times25915.png

(a) Computation time