mp-41109-2/Ca3Er3Ge2BO13/harm

Harmonic properties

../../_images/fig_bandos_pr10189.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14124.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10189.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29940.png

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

Summary

../../_images/fig_times17643.png

(a) Computation time