mp-561446/BaCaGa4O8/harm

Harmonic properties

../../_images/fig_bandos_pr7397.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10415.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7397.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27161.png

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

Summary

../../_images/fig_times13106.png

(a) Computation time