mp-3079-2/CaTa4O11/harm

Equation of state

../../_images/fig_bm5320.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10832.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14744.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10832.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210559.png

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

Summary

../../_images/fig_times18548.png

(a) Computation time