mp-782009-2/Ca9La5Br33/harm

Equation of state

../../_images/fig_bm854.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2013.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2075.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2013.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21836.png

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

Summary

../../_images/fig_times3105.png

(a) Computation time