mp-1042523/Ca2Ti3O8/harm

Harmonic properties

../../_images/fig_bandos_pr17228.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21703.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17227.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216769.png

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

Summary

../../_images/fig_times28178.png

(a) Computation time