mp-6169-2/Ba3Ta6Si4O26/harm

Equation of state

../../_images/fig_bm3324.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6292.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9154.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6292.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26082.png

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

Summary

../../_images/fig_times11408.png

(a) Computation time