mp-545548-2/BaHfP2O8/harm

Equation of state

../../_images/fig_bm4713.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9382.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13159.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9382.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29144.png

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

Summary

../../_images/fig_times16350.png

(a) Computation time