mp-641919/KLi3Ca7Ti2Si12O36F2/harm

Harmonic properties

../../_images/fig_bandos_pr5720.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5720.png

(b) Thermodynamic properties

Force constants

../../_images/fig_fc25517.png

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

Summary

../../_images/fig_times10339.png

(a) Computation time