mp-27987/BrF5/harm

Equation of state

../../_images/fig_bm5857.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11987.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos16043.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11987.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc211690.png

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

Summary

../../_images/fig_times20328.png

(a) Computation time