mp-560040/Ca2Nb2O7/harm

Harmonic properties

../../_images/fig_bandos_pr7743.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10862.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7743.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27506.png

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

Summary

../../_images/fig_times13658.png

(a) Computation time