mp-16773/KTbP4O12/harm

Harmonic properties

../../_images/fig_bandos_pr14478.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18826.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14478.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214097.png

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

Summary

../../_images/fig_times24103.png

(a) Computation time