mp-9870/K3Ta3B2O12/harm

Harmonic properties

../../_images/fig_bandos_pr1271.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1178.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1271.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21137.png

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

Summary

../../_images/fig_times1898.png

(a) Computation time