mp-554817-2/Ba3CaSb2O9/harm

Harmonic properties

../../_images/fig_bandos_pr8775.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12348.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8775.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28536.png

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

Summary

../../_images/fig_times15378.png

(a) Computation time