mp-758059/Ba7Pb17O24/harm

Equation of state

../../_images/fig_bm1485.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr3215.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos4250.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo3215.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc23034.png

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

Summary

../../_images/fig_times5575.png

(a) Computation time