mp-1111372/K2TlGaF6/harm

Harmonic properties

../../_images/fig_bandos_pr16359.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20792.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16358.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215949.png

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

Summary

../../_images/fig_times26859.png

(a) Computation time