mp-552028/Nd2Ti2S2O5/harm

Harmonic properties

../../_images/fig_bandos_pr9154.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12866.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9154.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28916.png

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

Summary

../../_images/fig_times15986.png

(a) Computation time