mp-684010/K8Ti5P2O8F22/harm

Harmonic properties

../../_images/fig_bandos_pr4973.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos6950.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo4973.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc24780.png

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

Summary

../../_images/fig_times8827.png

(a) Computation time