mp-15201/Pr2Ti2O7/harm

Harmonic properties

../../_images/fig_bandos_pr14608.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18984.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14608.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214227.png

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

Summary

../../_images/fig_times24306.png

(a) Computation time