mp-558566/Ba5Er2ZrAl2O13/harm

Harmonic properties

../../_images/fig_bandos_pr8049.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11314.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8049.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27811.png

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

Summary

../../_images/fig_times14185.png

(a) Computation time