mp-27247-2/Na3NbO4/harm

Equation of state

../../_images/fig_bm6069.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12305.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16506.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12305.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212004.png

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

Summary

../../_images/fig_times20878.png

(a) Computation time