mp-776555-2/NaV3P2O13/harm

Equation of state

../../_images/fig_bm1105.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2297.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2609.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2297.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22118.png

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

Summary

../../_images/fig_times3738.png

(a) Computation time