mp-40204/KZrTl2OF5/harm

Harmonic properties

../../_images/fig_bandos_pr10292.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14233.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10292.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210042.png

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

Summary

../../_images/fig_times17780.png

(a) Computation time