mp-561103/BaTa2O6/harm

Harmonic properties

../../_images/fig_bandos_pr7312.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10291.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7312.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27076.png

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

Summary

../../_images/fig_times12974.png

(a) Computation time