mp-16871/K2ZrGe2O7/harm

Harmonic properties

../../_images/fig_bandos_pr14114.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18507.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14114.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213742.png

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

Summary

../../_images/fig_times23610.png

(a) Computation time