mp-22967-2/Li2FeBr4/harm

Equation of state

../../_images/fig_bm6577.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13159.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos17550.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13159.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc212817.png

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

Summary

../../_images/fig_times22226.png

(a) Computation time