mp-541626/K3Nb3Ge2O13/harm

Harmonic properties

../../_images/fig_bandos_pr9533.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13346.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9533.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29294.png

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

Summary

../../_images/fig_times16588.png

(a) Computation time