mp-696649/KH2I3O/harm

Harmonic properties

../../_images/fig_bandos_pr4906.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6849.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4906.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24715.png

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

Summary

../../_images/fig_times8710.png

(a) Computation time