mp-769571/Ba2Ta2O7/harm

Harmonic properties

../../_images/fig_bandos_pr2693.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3264.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2693.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22514.png

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

Summary

../../_images/fig_times4485.png

(a) Computation time