mp-17059/K3Nb3Si2O13/harm

Harmonic properties

../../_images/fig_bandos_pr14175.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18569.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14175.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213803.png

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

Summary

../../_images/fig_times23694.png

(a) Computation time