mp-23334-2/Bi2TeO5/harm

Equation of state

../../_images/fig_bm6493.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13006.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17387.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13006.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212687.png

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

Summary

../../_images/fig_times21985.png

(a) Computation time