mp-771948/Ba3LaCl9/harm

Harmonic properties

../../_images/fig_bandos_pr2509.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos3007.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2509.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22330.png

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

Summary

../../_images/fig_times4163.png

(a) Computation time