mp-8335/Ba2ZrO4/harm

Harmonic properties

../../_images/fig_bandos_pr1785.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1810.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1785.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21614.png

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

Summary

../../_images/fig_times2735.png

(a) Computation time