mp-974482/K4Hf5O12/harm

Harmonic properties

../../_images/fig_bandos_pr1020.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos948.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1020.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2889.png

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

Summary

../../_images/fig_times1521.png

(a) Computation time