mp-947-2/Au2S/harm

Equation of state

../../_images/fig_bm150.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr476.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos430.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo476.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc2402.png

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

Summary

../../_images/fig_times727.png

(a) Computation time