mp-541220/NaMg4V3O12/harm

Harmonic properties

../../_images/fig_bandos_pr9487.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13273.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9487.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29248.png

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

Summary

../../_images/fig_times16500.png

(a) Computation time