mp-769349/BaTa6O16/harm

Harmonic properties

../../_images/fig_bandos_pr2673.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3244.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2673.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22494.png

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

Summary

../../_images/fig_times4456.png

(a) Computation time