mp-775149/TiS2O8/harm

Harmonic properties

../../_images/fig_bandos_pr2435.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2871.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2435.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22256.png

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

Summary

../../_images/fig_times4009.png

(a) Computation time