mp-776032/Ba2YI7/harm

Harmonic properties

../../_images/fig_bandos_pr2252.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2486.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2252.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22073.png

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

Summary

../../_images/fig_times3601.png

(a) Computation time