mp-552963/Pr2Ti2S2O5/harm

Harmonic properties

../../_images/fig_bandos_pr9182.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12888.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9182.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28944.png

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

Summary

../../_images/fig_times16021.png

(a) Computation time