mp-558945-2/Hg3AsBrO4/harm

Equation of state

../../_images/fig_bm4035.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr7814.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos10970.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo7814.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc27577.png

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

Summary

../../_images/fig_times13785.png

(a) Computation time