mp-557994/Ba3ScB9O18/harm

Harmonic properties

../../_images/fig_bandos_pr8238.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11585.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8238.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28000.png

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

Summary

../../_images/fig_times14489.png

(a) Computation time