mp-10402/TiTl2F6/harm

Harmonic properties

../../_images/fig_bandos_pr554.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos481.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo554.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2474.png

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

Summary

../../_images/fig_times820.png

(a) Computation time