mp-643898/CaP2H2O7/harm

Harmonic properties

../../_images/fig_bandos_pr5539.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7938.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5539.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25341.png

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

Summary

../../_images/fig_times9996.png

(a) Computation time