mp-558688/Ba2Sc2B4O11/harm

Harmonic properties

../../_images/fig_bandos_pr8072.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11353.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8072.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27834.png

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

Summary

../../_images/fig_times14229.png

(a) Computation time