mp-11772-2/Ba3Ti3B2O12/harm

Harmonic properties

../../_images/fig_bandos_pr16470.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20873.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16469.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216047.png

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

Summary

../../_images/fig_times26973.png

(a) Computation time