mp-23611-2/BaTa2Bi2O9/harm

Equation of state

../../_images/fig_bm6371.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12763.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17152.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12763.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212459.png

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

Summary

../../_images/fig_times21654.png

(a) Computation time