mp-12012-2/KPrGeSe4/harm

Harmonic properties

../../_images/fig_bandos_pr15547.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19952.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15546.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215142.png

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

Summary

../../_images/fig_times25698.png

(a) Computation time