mp-558566-2/Ba5Er2ZrAl2O13/harm

Equation of state

../../_images/fig_bm4133.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8050.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11315.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8050.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27812.png

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

Summary

../../_images/fig_times14186.png

(a) Computation time