mp-571404-2/Hg3Se2I2/harm

Equation of state

../../_images/fig_bm3550.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr6648.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos9541.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo6648.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc26438.png

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

Summary

../../_images/fig_times11915.png

(a) Computation time