mp-642648/KPH2O2/harm

Harmonic properties

../../_images/fig_bandos_pr5432.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7836.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5432.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25237.png

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

Summary

../../_images/fig_times9843.png

(a) Computation time