mp-758007-2/Ba2CaP4H6O16/harm

Harmonic properties

../../_images/fig_bandos_pr3208.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4240.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3208.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23027.png

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

Summary

../../_images/fig_times5565.png

(a) Computation time