mp-4748-2/NaNbO3/harm

Equation of state

../../_images/fig_bm5081.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10131.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14075.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10131.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29883.png

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

Summary

../../_images/fig_times17560.png

(a) Computation time