mp-29085/Sr5Zr3F22/harm

Harmonic properties

../../_images/fig_bandos_pr11387.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos15379.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11387.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211103.png

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

Summary

../../_images/fig_times19428.png

(a) Computation time