mp-4690-2/K3TaO8/harm

Equation of state

../../_images/fig_bm5070.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10116.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14055.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10116.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29868.png

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

Summary

../../_images/fig_times17538.png

(a) Computation time