mp-9146-2/CdHgO2/harm

Equation of state

../../_images/fig_bm482.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr1375.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos1290.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo1375.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21229.png

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

Summary

../../_images/fig_times2069.png

(a) Computation time