mp-532727/K2YZrP3O12/harm

Harmonic properties

../../_images/fig_bandos_pr9668.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13520.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9668.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29429.png

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

Summary

../../_images/fig_times16817.png

(a) Computation time