mp-6238/Ba2Ta6Te2O21/harm

Harmonic properties

../../_images/fig_bandos_pr6326.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9181.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6326.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26116.png

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

Summary

../../_images/fig_times11446.png

(a) Computation time