mp-622018/BAs5Pb6O20/harm

Harmonic properties

../../_images/fig_bandos_pr6074.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos8939.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6074.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc25865.png

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

Summary

../../_images/fig_times11113.png

(a) Computation time