mp-755731/Ta2Pb2O7/harm

Harmonic properties

../../_images/fig_bandos_pr3469.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4628.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3469.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23287.png

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

Summary

../../_images/fig_times6024.png

(a) Computation time