mp-560378/Ca3Ta4O12F2/harm

Harmonic properties

../../_images/fig_bandos_pr7479.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10530.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7479.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27243.png

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

Summary

../../_images/fig_times13250.png

(a) Computation time