mp-14889-2/K9Fe2S7/harm

Harmonic properties

../../_images/fig_bandos_pr14548.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18902.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14548.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214167.png

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

Summary

../../_images/fig_times24209.png

(a) Computation time