mp-1216787/TiNb2ZnO8/harm

Harmonic properties

../../_images/fig_bandos_pr15215.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19594.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15214.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214827.png

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

Summary

../../_images/fig_times25179.png

(a) Computation time