mp-4155-2/Ca2Nb2O7/harm

Equation of state

../../_images/fig_bm5181.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10340.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14285.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10340.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210086.png

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

Summary

../../_images/fig_times17852.png

(a) Computation time