mp-541626-2/K3Nb3Ge2O13/harm

Equation of state

../../_images/fig_bm4768.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9534.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13347.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9534.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29295.png

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

Summary

../../_images/fig_times16589.png

(a) Computation time