mp-558033/Na2Ca3Ta2O9/harm

Harmonic properties

../../_images/fig_bandos_pr8249.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11602.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8249.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28011.png

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

Summary

../../_images/fig_times14506.png

(a) Computation time