mp-16435-2/Ba3Sc4Cu3O12/harm

Equation of state

../../_images/fig_bm7213.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14436.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18794.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14436.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214056.png

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

Summary

../../_images/fig_times24045.png

(a) Computation time