mp-682067/KCaNb2O6F/harm

Harmonic properties

../../_images/fig_bandos_pr5184.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos7383.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo5184.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24989.png

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

Summary

../../_images/fig_times9311.png

(a) Computation time