mp-774407-2/Hg2W2O7/harm

Equation of state

../../_images/fig_bm1175.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2400.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2801.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2400.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc22221.png

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

Summary

../../_images/fig_times3938.png

(a) Computation time