mp-13803/Nb2Hg2O7/harm

Harmonic properties

../../_images/fig_bandos_pr14964.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos19328.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo14963.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc214581.png

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

Summary

../../_images/fig_times24795.png

(a) Computation time