mp-13613/K2Mg2Be3F12/harm

Harmonic properties

../../_images/fig_bandos_pr14909.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19273.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14909.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214526.png

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

Summary

../../_images/fig_times24723.png

(a) Computation time