mp-1048165/BaBi4O7/harm

Harmonic properties

../../_images/fig_bandos_pr17102.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21489.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo17101.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216654.png

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

Summary

../../_images/fig_times27900.png

(a) Computation time