mp-28752-2/Ta7Cu3O19/harm

Equation of state

../../_images/fig_bm5672.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11621.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15617.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11621.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211333.png

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

Summary

../../_images/fig_times19769.png

(a) Computation time