mp-9807/KDyC2O6/harm

Harmonic properties

../../_images/fig_bandos_pr1245.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1158.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1245.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21111.png

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

Summary

../../_images/fig_times1865.png

(a) Computation time