mp-4699-2/NaTaO3/harm

Equation of state

../../_images/fig_bm5073.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10118.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14061.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10118.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29870.png

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

Summary

../../_images/fig_times17544.png

(a) Computation time