mp-555344/Hf2P2O9/harm

Equation of state

../../_images/fig_bm4495.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8905.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12559.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8905.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28666.png

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

Summary

../../_images/fig_times15615.png

(a) Computation time