mp-10390/Ta2O5/harm

Harmonic properties

../../_images/fig_bandos_pr549.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos477.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo549.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2469.png

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

Summary

../../_images/fig_times815.png

(a) Computation time