mp-1046138/Ti5Te3O18/harm

Harmonic properties

../../_images/fig_bandos_pr17053.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21404.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17052.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216605.png

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

Summary

../../_images/fig_times27805.png

(a) Computation time