mp-13803-2/Nb2Hg2O7/harm

Equation of state

../../_images/fig_bm7505.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr14965.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19329.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14964.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214582.png

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

Summary

../../_images/fig_times24796.png

(a) Computation time