mp-706273/KHI2O6/harm

Harmonic properties

../../_images/fig_bandos_pr4449.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6240.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4449.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24262.png

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

Summary

../../_images/fig_times7929.png

(a) Computation time