mp-1205670/Ba2PrTaO6/harm

Harmonic properties

../../_images/fig_bandos_pr15421.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19799.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15420.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215024.png

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

Summary

../../_images/fig_times25498.png

(a) Computation time