mp-624688/Ta2O5/harm

Harmonic properties

../../_images/fig_bandos_pr5844.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8523.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5844.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25640.png

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

Summary

../../_images/fig_times10653.png

(a) Computation time