mp-28371-2/K2Zn3O4/harm

Equation of state

../../_images/fig_bm5766.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11829.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15841.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11829.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211540.png

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

Summary

../../_images/fig_times20066.png

(a) Computation time