mp-1226274/Cs2KTiO2F3/harm

Harmonic properties

../../_images/fig_bandos_pr15088.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19446.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15087.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214704.png

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

Summary

../../_images/fig_times24966.png

(a) Computation time