mp-974451/K2Al2O3F2/harm

Harmonic properties

../../_images/fig_bandos_pr1019.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos947.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1019.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2888.png

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

Summary

../../_images/fig_times1520.png

(a) Computation time