mp-770239/Ba2Ta2O7/harm

Harmonic properties

../../_images/fig_bandos_pr2705.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3284.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2705.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22526.png

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

Summary

../../_images/fig_times4508.png

(a) Computation time