mp-18596-2/Ca2ZnGe2O7/harm

Equation of state

../../_images/fig_bm6778.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13565.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17927.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13565.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213193.png

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

Summary

../../_images/fig_times22809.png

(a) Computation time