mp-6578-2/Ba3BP3O12/harm

Equation of state

../../_images/fig_bm3431.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6475.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9326.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6475.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26265.png

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

Summary

../../_images/fig_times11645.png

(a) Computation time