mp-1191072/BaGa4Se7/harm

Harmonic properties

../../_images/fig_bandos_pr16051.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20468.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16050.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215646.png

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

Summary

../../_images/fig_times26411.png

(a) Computation time