mp-559065/NaI3O8/harm

Harmonic properties

../../_images/fig_bandos_pr7849.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11015.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7849.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27612.png

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

Summary

../../_images/fig_times13835.png

(a) Computation time