mp-27690-2/Sr3Zr2O7/harm

Equation of state

../../_images/fig_bm5986.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12187.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16307.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12187.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211887.png

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

Summary

../../_images/fig_times20653.png

(a) Computation time