mp-556407-2/Ba3Bi2TeO9/harm

Equation of state

../../_images/fig_bm4315.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr8522.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos11976.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8522.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28284.png

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

Summary

../../_images/fig_times14956.png

(a) Computation time