mp-655-2/Na3As/harm

Equation of state

../../_images/fig_bm128.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr423.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos393.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo423.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2351.png

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

Summary

../../_images/fig_times657.png

(a) Computation time