mp-1104411-2/Hg3Bi2S2Cl8/harm

Harmonic properties

../../_images/fig_bandos_pr16617.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20983.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo16616.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc216189.png

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

Summary

../../_images/fig_times27173.png

(a) Computation time