mp-625873-2/BaH2O4/harm

Harmonic properties

../../_images/fig_bandos_pr5953.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8721.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5953.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25749.png

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

Summary

../../_images/fig_times10861.png

(a) Computation time