mp-1019544/BaZrO3/harm

Harmonic properties

../../_images/fig_bandos_pr55.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo55.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc254.png

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

Summary

../../_images/fig_times95.png

(a) Computation time