mp-14963-2/Pr3NbO7/harm

Equation of state

../../_images/fig_bm7283.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14557.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18917.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14557.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214176.png

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

Summary

../../_images/fig_times24225.png

(a) Computation time