mp-772410/TiS2O8/harm

Harmonic properties

../../_images/fig_bandos_pr2562.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3081.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2562.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22383.png

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

Summary

../../_images/fig_times4254.png

(a) Computation time