mp-10402-2/TiTl2F6/harm

Equation of state

../../_images/fig_bm181.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr555.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos482.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo555.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2475.png

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

Summary

../../_images/fig_times821.png

(a) Computation time