mp-5214-2/TiTe3O8/harm

Equation of state

../../_images/fig_bm4941.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr9919.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos13834.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo9919.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc29673.png

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

Summary

../../_images/fig_times17235.png

(a) Computation time