mp-557074/BaPr2Ti3O10/harm

Harmonic properties

../../_images/fig_bandos_pr8362.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11754.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8362.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28124.png

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

Summary

../../_images/fig_times14687.png

(a) Computation time