mp-556623/K2TiOF4/harm

Harmonic properties

../../_images/fig_bandos_pr8571.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12054.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8571.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28332.png

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

Summary

../../_images/fig_times15041.png

(a) Computation time