mp-757785-2/Bi12PbO19/harm

Equation of state

../../_images/fig_bm1459.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3180.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4191.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3180.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22999.png

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

Summary

../../_images/fig_times5513.png

(a) Computation time