mp-3442/CaTiO3/harm

Harmonic properties

../../_images/fig_bandos_pr10921.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14827.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo10921.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210646.png

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

Summary

../../_images/fig_times18671.png

(a) Computation time