mp-554817/Ba3CaSb2O9/harm

Equation of state

../../_images/fig_bm4425.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8774.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12347.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8774.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28535.png

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

Summary

../../_images/fig_times15377.png

(a) Computation time