mp-758845-2/Ba5Nb2O10/harm

Equation of state

../../_images/fig_bm1308.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3010.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3853.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3010.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22830.png

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

Summary

../../_images/fig_times5153.png

(a) Computation time