mp-768972/Ba3Y2Cl12/harm

Harmonic properties

../../_images/fig_bandos_pr2621.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3177.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2621.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22442.png

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

Summary

../../_images/fig_times4368.png

(a) Computation time