mp-14289-2/Ba3P4/harm

Equation of state

../../_images/fig_bm7375.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14746.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19117.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14746.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214364.png

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

Summary

../../_images/fig_times24502.png

(a) Computation time