mp-11772/Ba3Ti3B2O12/harm

Equation of state

../../_images/fig_bm7722.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr16469.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20872.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16468.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216046.png

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

Summary

../../_images/fig_times26972.png

(a) Computation time