mp-642646/BaP2H4O4/harm

Harmonic properties

../../_images/fig_bandos_pr5430.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7834.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5430.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25235.png

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

Summary

../../_images/fig_times9841.png

(a) Computation time