mp-27251-2/Bi2TeO6/harm

Equation of state

../../_images/fig_bm6070.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr12307.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16509.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo12307.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212006.png

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

Summary

../../_images/fig_times20881.png

(a) Computation time