mp-555318/K2ZnSi2O6/harm

Equation of state

../../_images/fig_bm4494.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8900.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12551.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8900.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28661.png

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

Summary

../../_images/fig_times15607.png

(a) Computation time