mp-545548/BaHfP2O8/harm

Harmonic properties

../../_images/fig_bandos_pr9381.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13158.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9381.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29143.png

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

Summary

../../_images/fig_times16349.png

(a) Computation time