mp-27377-2/K4Zr5O12/harm

Equation of state

../../_images/fig_bm5904.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12062.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16136.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12062.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211764.png

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

Summary

../../_images/fig_times20444.png

(a) Computation time