mp-695799/KPH2O4/harm

Harmonic properties

../../_images/fig_bandos_pr4846.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6743.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4846.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24655.png

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

Summary

../../_images/fig_times8594.png

(a) Computation time