mp-559065-2/NaI3O8/harm

Equation of state

../../_images/fig_bm4051.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7850.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11016.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7850.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27613.png

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

Summary

../../_images/fig_times13836.png

(a) Computation time