mp-1112320/K2YAuF6/harm

Harmonic properties

../../_images/fig_bandos_pr16407.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20836.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16406.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215994.png

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

Summary

../../_images/fig_times26908.png

(a) Computation time