mp-10390-2/Ta2O5/harm

Equation of state

../../_images/fig_bm179.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr550.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos478.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo550.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2470.png

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

Summary

../../_images/fig_times816.png

(a) Computation time