mp-1095255/Ba3ThSe7/harm

Harmonic properties

../../_images/fig_bandos_pr16667.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos21030.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16666.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216237.png

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

Summary

../../_images/fig_times27240.png

(a) Computation time