mp-540631/KTaGe3O9/harm

Harmonic properties

../../_images/fig_bandos_pr9686.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13559.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9686.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29447.png

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

Summary

../../_images/fig_times16861.png

(a) Computation time