mp-14972/Ba3ScB3O9/harm

Harmonic properties

../../_images/fig_bandos_pr14561.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18920.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14561.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214180.png

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

Summary

../../_images/fig_times24229.png

(a) Computation time