mp-18321-2/Hg2Te2O7/harm

Equation of state

../../_images/fig_bm6928.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr13839.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos18239.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo13839.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc213467.png

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

Summary

../../_images/fig_times23210.png

(a) Computation time