mp-6622/BaNd2Ti3O10/harm

Equation of state

../../_images/fig_bm3211.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6092.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8958.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6092.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25883.png

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

Summary

../../_images/fig_times11137.png

(a) Computation time