mp-6169/Ba3Ta6Si4O26/harm

Harmonic properties

../../_images/fig_bandos_pr6291.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9153.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6291.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26081.png

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

Summary

../../_images/fig_times11407.png

(a) Computation time