mp-540795-2/Ba3SrTa2O9/harm

Equation of state

../../_images/fig_bm4849.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9724.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13599.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9724.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29483.png

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

Summary

../../_images/fig_times16914.png

(a) Computation time