mp-40873-2/Ba3Na2Ti3Nb2O15/harm

Equation of state

../../_images/fig_bm5163.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10299.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14252.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10299.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210049.png

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

Summary

../../_images/fig_times17799.png

(a) Computation time