mp-23505/K2TeBr6/harm

Harmonic properties

../../_images/fig_bandos_pr12717.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17095.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12717.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212413.png

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

Summary

../../_images/fig_times21586.png

(a) Computation time