mp-4163-2/Ca3Ti2O7/harm

Equation of state

../../_images/fig_bm5183.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr10346.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14289.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10346.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210092.png

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

Summary

../../_images/fig_times17858.png

(a) Computation time