mp-12012/KPrGeSe4/harm

Equation of state

../../_images/fig_bm7588.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr15546.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19951.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15545.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215141.png

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

Summary

../../_images/fig_times25697.png

(a) Computation time